------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 04/06/2007 at 15:36:00 [-O]verwriting output File Assignments: | MDIN: md.in | MDOUT: md.out |INPCRD: Xe2.prmcrd | PARM: Xe2.prmtop |RESTRT: Xe2.restrt | REFC: Xe2.prmcrd | MDVEL: mdvel | MDEN: mden | MDCRD: Xe2.x |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: &cntrl imin = 0, ntx = 1, irest = 0, ntrx = 1, ntxo = 1, ntpr = 1, ntwx = 1000, ntwe = 1000, cut = 9999.0, igb = 6, ntb=0, ntt=3,gamma_ln=0.5, nstlim = 10002, t = 0.0, dt = 0.001, temp0 = 1000.0, tempi = 1000.0, ntr=1, restraint_wt=.5, restraintmask=':2', &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | New format PARM file being parsed. | Version = 1.000 Date = 04/05/07 Time = 15:49:59 NATOM = 2 NTYPES = 1 NBONH = 0 MBONA = 0 NTHETH = 0 MTHETA = 0 NPHIH = 0 MPHIA = 0 NHPARM = 0 NPARM = 0 NNB = 2 NRES = 2 NBONA = 0 NTHETA = 0 NPHIA = 0 NUMBND = 0 NUMANG = 0 NPTRA = 0 NATYP = 1 NPHB = 0 IFBOX = 0 NMXRS = 1 IFCAP = 0 NEXTRA = 0 NCOPY = 0 Implicit solvent radii are modified Bondi radii (mbondi) | Memory Use Allocated | Real 209 | Hollerith 16 | Integer 20031 | Max Pairs 1 | nblistReal 0 | nblist Int 0 | Total 79 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 1000, ntwv = 0, ntwe = 1000 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, igb = 6, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut =9999.00000, intdiel = 1.00000 saltcon = 0.00000, offset = 0.09000, gbalpha= 1.00000 gbbeta = 0.00000, gbgamma = 0.00000, surften = 0.00500 rdt = 0.00000, rgbmax = 25.00000 alpb = 0 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 1 Molecular dynamics: nstlim = 10002, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 =1000.00000, tempi =1000.00000, gamma_ln= 0.50000 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES | INFO: Old style inpcrd file read Mask :2; matches 1 atoms -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 848.20 PRESS = 0.0 Etot = 4.7387 EKtot = 5.0566 EPtot = -0.3179 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3179 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1 TIME(PS) = 0.001 TEMP(K) = 833.27 PRESS = 0.0 Etot = 4.6497 EKtot = 4.9676 EPtot = -0.3179 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3179 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 0.002 TEMP(K) = 816.57 PRESS = 0.0 Etot = 4.5494 EKtot = 4.8680 EPtot = -0.3186 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3186 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 EAMBER (non-restraint) = -0.3186 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 0.003 TEMP(K) = 806.85 PRESS = 0.0 Etot = 4.4908 EKtot = 4.8101 EPtot = -0.3193 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3193 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 EAMBER (non-restraint) = -0.3193 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 0.004 TEMP(K) = 801.00 PRESS = 0.0 Etot = 4.4553 EKtot = 4.7752 EPtot = -0.3199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3200 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 EAMBER (non-restraint) = -0.3200 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 0.005 TEMP(K) = 784.30 PRESS = 0.0 Etot = 4.3551 EKtot = 4.6757 EPtot = -0.3205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3206 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0001 EAMBER (non-restraint) = -0.3206 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 0.006 TEMP(K) = 783.60 PRESS = 0.0 Etot = 4.3504 EKtot = 4.6715 EPtot = -0.3211 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3212 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0001 EAMBER (non-restraint) = -0.3212 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 0.007 TEMP(K) = 793.37 PRESS = 0.0 Etot = 4.4080 EKtot = 4.7297 EPtot = -0.3217 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0002 EAMBER (non-restraint) = -0.3219 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 0.008 TEMP(K) = 776.84 PRESS = 0.0 Etot = 4.3089 EKtot = 4.6312 EPtot = -0.3223 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0002 EAMBER (non-restraint) = -0.3225 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 0.009 TEMP(K) = 788.99 PRESS = 0.0 Etot = 4.3808 EKtot = 4.7036 EPtot = -0.3228 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0003 EAMBER (non-restraint) = -0.3231 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 819.84 PRESS = 0.0 Etot = 4.5642 EKtot = 4.8875 EPtot = -0.3233 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0004 EAMBER (non-restraint) = -0.3237 ------------------------------------------------------------------------------ NSTEP = 11 TIME(PS) = 0.011 TEMP(K) = 836.39 PRESS = 0.0 Etot = 4.6623 EKtot = 4.9862 EPtot = -0.3239 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3244 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0005 EAMBER (non-restraint) = -0.3244 ------------------------------------------------------------------------------ NSTEP = 12 TIME(PS) = 0.012 TEMP(K) = 845.42 PRESS = 0.0 Etot = 4.7156 EKtot = 5.0400 EPtot = -0.3244 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0006 EAMBER (non-restraint) = -0.3250 ------------------------------------------------------------------------------ NSTEP = 13 TIME(PS) = 0.013 TEMP(K) = 833.72 PRESS = 0.0 Etot = 4.6453 EKtot = 4.9703 EPtot = -0.3250 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0007 EAMBER (non-restraint) = -0.3257 ------------------------------------------------------------------------------ NSTEP = 14 TIME(PS) = 0.014 TEMP(K) = 814.31 PRESS = 0.0 Etot = 4.5290 EKtot = 4.8546 EPtot = -0.3255 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3263 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0008 EAMBER (non-restraint) = -0.3263 ------------------------------------------------------------------------------ NSTEP = 15 TIME(PS) = 0.015 TEMP(K) = 823.68 PRESS = 0.0 Etot = 4.5844 EKtot = 4.9104 EPtot = -0.3260 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0009 EAMBER (non-restraint) = -0.3270 ------------------------------------------------------------------------------ NSTEP = 16 TIME(PS) = 0.016 TEMP(K) = 865.53 PRESS = 0.0 Etot = 4.8333 EKtot = 5.1599 EPtot = -0.3266 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0011 EAMBER (non-restraint) = -0.3277 ------------------------------------------------------------------------------ NSTEP = 17 TIME(PS) = 0.017 TEMP(K) = 904.64 PRESS = 0.0 Etot = 5.0659 EKtot = 5.3931 EPtot = -0.3272 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0012 EAMBER (non-restraint) = -0.3284 ------------------------------------------------------------------------------ NSTEP = 18 TIME(PS) = 0.018 TEMP(K) = 904.76 PRESS = 0.0 Etot = 5.0660 EKtot = 5.3938 EPtot = -0.3278 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0014 EAMBER (non-restraint) = -0.3291 ------------------------------------------------------------------------------ NSTEP = 19 TIME(PS) = 0.019 TEMP(K) = 894.65 PRESS = 0.0 Etot = 5.0052 EKtot = 5.3335 EPtot = -0.3284 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0015 EAMBER (non-restraint) = -0.3299 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 0.020 TEMP(K) = 909.40 PRESS = 0.0 Etot = 5.0925 EKtot = 5.4214 EPtot = -0.3289 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3306 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0017 EAMBER (non-restraint) = -0.3306 ------------------------------------------------------------------------------ NSTEP = 21 TIME(PS) = 0.021 TEMP(K) = 924.61 PRESS = 0.0 Etot = 5.1826 EKtot = 5.5121 EPtot = -0.3295 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3314 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0019 EAMBER (non-restraint) = -0.3314 ------------------------------------------------------------------------------ NSTEP = 22 TIME(PS) = 0.022 TEMP(K) = 924.73 PRESS = 0.0 Etot = 5.1828 EKtot = 5.5129 EPtot = -0.3301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3322 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0021 EAMBER (non-restraint) = -0.3322 ------------------------------------------------------------------------------ NSTEP = 23 TIME(PS) = 0.023 TEMP(K) = 909.37 PRESS = 0.0 Etot = 5.0906 EKtot = 5.4213 EPtot = -0.3307 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3329 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0023 EAMBER (non-restraint) = -0.3329 ------------------------------------------------------------------------------ NSTEP = 24 TIME(PS) = 0.024 TEMP(K) = 900.97 PRESS = 0.0 Etot = 5.0400 EKtot = 5.3712 EPtot = -0.3312 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0025 EAMBER (non-restraint) = -0.3337 ------------------------------------------------------------------------------ NSTEP = 25 TIME(PS) = 0.025 TEMP(K) = 907.09 PRESS = 0.0 Etot = 5.0760 EKtot = 5.4077 EPtot = -0.3317 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3343 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0027 EAMBER (non-restraint) = -0.3343 ------------------------------------------------------------------------------ NSTEP = 26 TIME(PS) = 0.026 TEMP(K) = 897.38 PRESS = 0.0 Etot = 5.0176 EKtot = 5.3498 EPtot = -0.3322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0029 EAMBER (non-restraint) = -0.3351 ------------------------------------------------------------------------------ NSTEP = 27 TIME(PS) = 0.027 TEMP(K) = 881.64 PRESS = 0.0 Etot = 4.9233 EKtot = 5.2560 EPtot = -0.3326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0031 EAMBER (non-restraint) = -0.3357 ------------------------------------------------------------------------------ NSTEP = 28 TIME(PS) = 0.028 TEMP(K) = 901.47 PRESS = 0.0 Etot = 5.0411 EKtot = 5.3742 EPtot = -0.3331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3364 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0033 EAMBER (non-restraint) = -0.3364 ------------------------------------------------------------------------------ NSTEP = 29 TIME(PS) = 0.029 TEMP(K) = 921.61 PRESS = 0.0 Etot = 5.1607 EKtot = 5.4942 EPtot = -0.3335 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0035 EAMBER (non-restraint) = -0.3371 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 0.030 TEMP(K) = 908.25 PRESS = 0.0 Etot = 5.0806 EKtot = 5.4146 EPtot = -0.3340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3378 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0038 EAMBER (non-restraint) = -0.3378 ------------------------------------------------------------------------------ NSTEP = 31 TIME(PS) = 0.031 TEMP(K) = 894.79 PRESS = 0.0 Etot = 4.9999 EKtot = 5.3343 EPtot = -0.3344 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3385 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0040 EAMBER (non-restraint) = -0.3385 ------------------------------------------------------------------------------ NSTEP = 32 TIME(PS) = 0.032 TEMP(K) = 875.86 PRESS = 0.0 Etot = 4.8867 EKtot = 5.2215 EPtot = -0.3348 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0043 EAMBER (non-restraint) = -0.3391 ------------------------------------------------------------------------------ NSTEP = 33 TIME(PS) = 0.033 TEMP(K) = 851.20 PRESS = 0.0 Etot = 4.7393 EKtot = 5.0745 EPtot = -0.3352 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0046 EAMBER (non-restraint) = -0.3398 ------------------------------------------------------------------------------ NSTEP = 34 TIME(PS) = 0.034 TEMP(K) = 849.88 PRESS = 0.0 Etot = 4.7311 EKtot = 5.0666 EPtot = -0.3355 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3404 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0049 EAMBER (non-restraint) = -0.3404 ------------------------------------------------------------------------------ NSTEP = 35 TIME(PS) = 0.035 TEMP(K) = 861.19 PRESS = 0.0 Etot = 4.7981 EKtot = 5.1340 EPtot = -0.3359 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0051 EAMBER (non-restraint) = -0.3411 ------------------------------------------------------------------------------ NSTEP = 36 TIME(PS) = 0.036 TEMP(K) = 864.53 PRESS = 0.0 Etot = 4.8176 EKtot = 5.1540 EPtot = -0.3363 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3418 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0054 EAMBER (non-restraint) = -0.3418 ------------------------------------------------------------------------------ NSTEP = 37 TIME(PS) = 0.037 TEMP(K) = 870.42 PRESS = 0.0 Etot = 4.8524 EKtot = 5.1891 EPtot = -0.3367 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0057 EAMBER (non-restraint) = -0.3424 ------------------------------------------------------------------------------ NSTEP = 38 TIME(PS) = 0.038 TEMP(K) = 870.36 PRESS = 0.0 Etot = 4.8516 EKtot = 5.1887 EPtot = -0.3371 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0061 EAMBER (non-restraint) = -0.3431 ------------------------------------------------------------------------------ NSTEP = 39 TIME(PS) = 0.039 TEMP(K) = 881.67 PRESS = 0.0 Etot = 4.9187 EKtot = 5.2562 EPtot = -0.3375 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3438 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0064 EAMBER (non-restraint) = -0.3438 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 0.040 TEMP(K) = 893.84 PRESS = 0.0 Etot = 4.9908 EKtot = 5.3287 EPtot = -0.3379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3446 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0067 EAMBER (non-restraint) = -0.3446 ------------------------------------------------------------------------------ NSTEP = 41 TIME(PS) = 0.041 TEMP(K) = 891.31 PRESS = 0.0 Etot = 4.9753 EKtot = 5.3136 EPtot = -0.3383 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3453 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0070 EAMBER (non-restraint) = -0.3453 ------------------------------------------------------------------------------ NSTEP = 42 TIME(PS) = 0.042 TEMP(K) = 881.26 PRESS = 0.0 Etot = 4.9150 EKtot = 5.2537 EPtot = -0.3387 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3461 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0074 EAMBER (non-restraint) = -0.3461 ------------------------------------------------------------------------------ NSTEP = 43 TIME(PS) = 0.043 TEMP(K) = 853.86 PRESS = 0.0 Etot = 4.7512 EKtot = 5.0904 EPtot = -0.3391 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3468 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0077 EAMBER (non-restraint) = -0.3468 ------------------------------------------------------------------------------ NSTEP = 44 TIME(PS) = 0.044 TEMP(K) = 834.08 PRESS = 0.0 Etot = 4.6329 EKtot = 4.9724 EPtot = -0.3395 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0080 EAMBER (non-restraint) = -0.3475 ------------------------------------------------------------------------------ NSTEP = 45 TIME(PS) = 0.045 TEMP(K) = 831.86 PRESS = 0.0 Etot = 4.6194 EKtot = 4.9592 EPtot = -0.3398 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3482 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0084 EAMBER (non-restraint) = -0.3482 ------------------------------------------------------------------------------ NSTEP = 46 TIME(PS) = 0.046 TEMP(K) = 823.52 PRESS = 0.0 Etot = 4.5693 EKtot = 4.9095 EPtot = -0.3402 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3489 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0087 EAMBER (non-restraint) = -0.3489 ------------------------------------------------------------------------------ NSTEP = 47 TIME(PS) = 0.047 TEMP(K) = 807.51 PRESS = 0.0 Etot = 4.4736 EKtot = 4.8140 EPtot = -0.3404 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3495 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0091 EAMBER (non-restraint) = -0.3495 ------------------------------------------------------------------------------ NSTEP = 48 TIME(PS) = 0.048 TEMP(K) = 809.35 PRESS = 0.0 Etot = 4.4843 EKtot = 4.8250 EPtot = -0.3407 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3501 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0095 EAMBER (non-restraint) = -0.3501 ------------------------------------------------------------------------------ NSTEP = 49 TIME(PS) = 0.049 TEMP(K) = 813.31 PRESS = 0.0 Etot = 4.5077 EKtot = 4.8486 EPtot = -0.3409 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3507 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0099 EAMBER (non-restraint) = -0.3507 ------------------------------------------------------------------------------ NSTEP = 50 TIME(PS) = 0.050 TEMP(K) = 791.62 PRESS = 0.0 Etot = 4.3782 EKtot = 4.7193 EPtot = -0.3411 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3513 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0102 EAMBER (non-restraint) = -0.3513 ------------------------------------------------------------------------------ NSTEP = 51 TIME(PS) = 0.051 TEMP(K) = 781.01 PRESS = 0.0 Etot = 4.3148 EKtot = 4.6561 EPtot = -0.3413 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3519 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0106 EAMBER (non-restraint) = -0.3519 ------------------------------------------------------------------------------ NSTEP = 52 TIME(PS) = 0.052 TEMP(K) = 785.92 PRESS = 0.0 Etot = 4.3439 EKtot = 4.6853 EPtot = -0.3414 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3525 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0111 EAMBER (non-restraint) = -0.3525 ------------------------------------------------------------------------------ NSTEP = 53 TIME(PS) = 0.053 TEMP(K) = 811.47 PRESS = 0.0 Etot = 4.4960 EKtot = 4.8376 EPtot = -0.3417 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3531 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0115 EAMBER (non-restraint) = -0.3531 ------------------------------------------------------------------------------ NSTEP = 54 TIME(PS) = 0.054 TEMP(K) = 862.69 PRESS = 0.0 Etot = 4.8011 EKtot = 5.1430 EPtot = -0.3419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3538 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0119 EAMBER (non-restraint) = -0.3538 ------------------------------------------------------------------------------ NSTEP = 55 TIME(PS) = 0.055 TEMP(K) = 887.41 PRESS = 0.0 Etot = 4.9483 EKtot = 5.2904 EPtot = -0.3421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3544 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0123 EAMBER (non-restraint) = -0.3544 ------------------------------------------------------------------------------ NSTEP = 56 TIME(PS) = 0.056 TEMP(K) = 886.99 PRESS = 0.0 Etot = 4.9456 EKtot = 5.2878 EPtot = -0.3423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3551 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0128 EAMBER (non-restraint) = -0.3551 ------------------------------------------------------------------------------ NSTEP = 57 TIME(PS) = 0.057 TEMP(K) = 895.87 PRESS = 0.0 Etot = 4.9983 EKtot = 5.3408 EPtot = -0.3425 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3557 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0132 EAMBER (non-restraint) = -0.3557 ------------------------------------------------------------------------------ NSTEP = 58 TIME(PS) = 0.058 TEMP(K) = 903.90 PRESS = 0.0 Etot = 5.0460 EKtot = 5.3887 EPtot = -0.3427 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3564 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0137 EAMBER (non-restraint) = -0.3564 ------------------------------------------------------------------------------ NSTEP = 59 TIME(PS) = 0.059 TEMP(K) = 916.26 PRESS = 0.0 Etot = 5.1194 EKtot = 5.4623 EPtot = -0.3429 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3570 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0141 EAMBER (non-restraint) = -0.3570 ------------------------------------------------------------------------------ NSTEP = 60 TIME(PS) = 0.060 TEMP(K) = 954.19 PRESS = 0.0 Etot = 5.3454 EKtot = 5.6885 EPtot = -0.3431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3577 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0146 EAMBER (non-restraint) = -0.3577 ------------------------------------------------------------------------------ NSTEP = 61 TIME(PS) = 0.061 TEMP(K) = 967.58 PRESS = 0.0 Etot = 5.4250 EKtot = 5.7683 EPtot = -0.3433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3584 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0151 EAMBER (non-restraint) = -0.3584 ------------------------------------------------------------------------------ NSTEP = 62 TIME(PS) = 0.062 TEMP(K) = 975.81 PRESS = 0.0 Etot = 5.4739 EKtot = 5.8174 EPtot = -0.3434 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3590 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0156 EAMBER (non-restraint) = -0.3590 ------------------------------------------------------------------------------ NSTEP = 63 TIME(PS) = 0.063 TEMP(K) = 978.53 PRESS = 0.0 Etot = 5.4899 EKtot = 5.8336 EPtot = -0.3437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3597 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0161 EAMBER (non-restraint) = -0.3597 ------------------------------------------------------------------------------ NSTEP = 64 TIME(PS) = 0.064 TEMP(K) = 955.51 PRESS = 0.0 Etot = 5.3526 EKtot = 5.6964 EPtot = -0.3438 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3604 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0166 EAMBER (non-restraint) = -0.3604 ------------------------------------------------------------------------------ NSTEP = 65 TIME(PS) = 0.065 TEMP(K) = 951.94 PRESS = 0.0 Etot = 5.3311 EKtot = 5.6751 EPtot = -0.3440 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3610 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0171 EAMBER (non-restraint) = -0.3610 ------------------------------------------------------------------------------ NSTEP = 66 TIME(PS) = 0.066 TEMP(K) = 945.90 PRESS = 0.0 Etot = 5.2949 EKtot = 5.6390 EPtot = -0.3441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3617 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0176 EAMBER (non-restraint) = -0.3617 ------------------------------------------------------------------------------ NSTEP = 67 TIME(PS) = 0.067 TEMP(K) = 952.08 PRESS = 0.0 Etot = 5.3316 EKtot = 5.6759 EPtot = -0.3443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3623 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0181 EAMBER (non-restraint) = -0.3623 ------------------------------------------------------------------------------ NSTEP = 68 TIME(PS) = 0.068 TEMP(K) = 959.36 PRESS = 0.0 Etot = 5.3749 EKtot = 5.7193 EPtot = -0.3444 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3630 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0186 EAMBER (non-restraint) = -0.3630 ------------------------------------------------------------------------------ NSTEP = 69 TIME(PS) = 0.069 TEMP(K) = 950.07 PRESS = 0.0 Etot = 5.3194 EKtot = 5.6639 EPtot = -0.3445 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3636 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0191 EAMBER (non-restraint) = -0.3636 ------------------------------------------------------------------------------ NSTEP = 70 TIME(PS) = 0.070 TEMP(K) = 950.55 PRESS = 0.0 Etot = 5.3222 EKtot = 5.6668 EPtot = -0.3446 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3642 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0196 EAMBER (non-restraint) = -0.3642 ------------------------------------------------------------------------------ NSTEP = 71 TIME(PS) = 0.071 TEMP(K) = 936.72 PRESS = 0.0 Etot = 5.2396 EKtot = 5.5843 EPtot = -0.3447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3649 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0202 EAMBER (non-restraint) = -0.3649 ------------------------------------------------------------------------------ NSTEP = 72 TIME(PS) = 0.072 TEMP(K) = 916.79 PRESS = 0.0 Etot = 5.1207 EKtot = 5.4655 EPtot = -0.3448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3655 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0207 EAMBER (non-restraint) = -0.3655 ------------------------------------------------------------------------------ NSTEP = 73 TIME(PS) = 0.073 TEMP(K) = 916.35 PRESS = 0.0 Etot = 5.1180 EKtot = 5.4629 EPtot = -0.3449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3662 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0213 EAMBER (non-restraint) = -0.3662 ------------------------------------------------------------------------------ NSTEP = 74 TIME(PS) = 0.074 TEMP(K) = 939.99 PRESS = 0.0 Etot = 5.2588 EKtot = 5.6038 EPtot = -0.3450 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3668 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0218 EAMBER (non-restraint) = -0.3668 ------------------------------------------------------------------------------ NSTEP = 75 TIME(PS) = 0.075 TEMP(K) = 949.29 PRESS = 0.0 Etot = 5.3142 EKtot = 5.6593 EPtot = -0.3450 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3674 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0224 EAMBER (non-restraint) = -0.3674 ------------------------------------------------------------------------------ NSTEP = 76 TIME(PS) = 0.076 TEMP(K) = 941.80 PRESS = 0.0 Etot = 5.2695 EKtot = 5.6146 EPtot = -0.3451 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3681 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0230 EAMBER (non-restraint) = -0.3681 ------------------------------------------------------------------------------ NSTEP = 77 TIME(PS) = 0.077 TEMP(K) = 958.22 PRESS = 0.0 Etot = 5.3673 EKtot = 5.7125 EPtot = -0.3452 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3687 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0236 EAMBER (non-restraint) = -0.3687 ------------------------------------------------------------------------------ NSTEP = 78 TIME(PS) = 0.078 TEMP(K) = 985.00 PRESS = 0.0 Etot = 5.5270 EKtot = 5.8721 EPtot = -0.3452 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3694 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0242 EAMBER (non-restraint) = -0.3694 ------------------------------------------------------------------------------ NSTEP = 79 TIME(PS) = 0.079 TEMP(K) = 1014.09 PRESS = 0.0 Etot = 5.7003 EKtot = 6.0456 EPtot = -0.3453 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3701 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0248 EAMBER (non-restraint) = -0.3701 ------------------------------------------------------------------------------ NSTEP = 80 TIME(PS) = 0.080 TEMP(K) = 1033.28 PRESS = 0.0 Etot = 5.8147 EKtot = 6.1600 EPtot = -0.3453 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0254 EAMBER (non-restraint) = -0.3707 ------------------------------------------------------------------------------ NSTEP = 81 TIME(PS) = 0.081 TEMP(K) = 1040.11 PRESS = 0.0 Etot = 5.8555 EKtot = 6.2007 EPtot = -0.3452 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3714 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0261 EAMBER (non-restraint) = -0.3714 ------------------------------------------------------------------------------ NSTEP = 82 TIME(PS) = 0.082 TEMP(K) = 1044.26 PRESS = 0.0 Etot = 5.8802 EKtot = 6.2254 EPtot = -0.3452 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3720 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0268 EAMBER (non-restraint) = -0.3720 ------------------------------------------------------------------------------ NSTEP = 83 TIME(PS) = 0.083 TEMP(K) = 1057.01 PRESS = 0.0 Etot = 5.9563 EKtot = 6.3015 EPtot = -0.3451 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0275 EAMBER (non-restraint) = -0.3726 ------------------------------------------------------------------------------ NSTEP = 84 TIME(PS) = 0.084 TEMP(K) = 1084.68 PRESS = 0.0 Etot = 6.1214 EKtot = 6.4664 EPtot = -0.3450 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3732 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0282 EAMBER (non-restraint) = -0.3732 ------------------------------------------------------------------------------ NSTEP = 85 TIME(PS) = 0.085 TEMP(K) = 1113.23 PRESS = 0.0 Etot = 6.2918 EKtot = 6.6366 EPtot = -0.3448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3737 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0289 EAMBER (non-restraint) = -0.3737 ------------------------------------------------------------------------------ NSTEP = 86 TIME(PS) = 0.086 TEMP(K) = 1116.39 PRESS = 0.0 Etot = 6.3108 EKtot = 6.6555 EPtot = -0.3447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0297 EAMBER (non-restraint) = -0.3743 ------------------------------------------------------------------------------ NSTEP = 87 TIME(PS) = 0.087 TEMP(K) = 1111.23 PRESS = 0.0 Etot = 6.2801 EKtot = 6.6247 EPtot = -0.3446 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3749 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0304 EAMBER (non-restraint) = -0.3749 ------------------------------------------------------------------------------ NSTEP = 88 TIME(PS) = 0.088 TEMP(K) = 1100.96 PRESS = 0.0 Etot = 6.2190 EKtot = 6.5635 EPtot = -0.3444 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3755 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0311 EAMBER (non-restraint) = -0.3755 ------------------------------------------------------------------------------ NSTEP = 89 TIME(PS) = 0.089 TEMP(K) = 1115.40 PRESS = 0.0 Etot = 6.3053 EKtot = 6.6495 EPtot = -0.3442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3761 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0318 EAMBER (non-restraint) = -0.3761 ------------------------------------------------------------------------------ NSTEP = 90 TIME(PS) = 0.090 TEMP(K) = 1165.90 PRESS = 0.0 Etot = 6.6065 EKtot = 6.9506 EPtot = -0.3441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3767 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0326 EAMBER (non-restraint) = -0.3767 ------------------------------------------------------------------------------ NSTEP = 91 TIME(PS) = 0.091 TEMP(K) = 1178.74 PRESS = 0.0 Etot = 6.6832 EKtot = 7.0271 EPtot = -0.3439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3773 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0334 EAMBER (non-restraint) = -0.3773 ------------------------------------------------------------------------------ NSTEP = 92 TIME(PS) = 0.092 TEMP(K) = 1189.52 PRESS = 0.0 Etot = 6.7476 EKtot = 7.0914 EPtot = -0.3438 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3779 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0342 EAMBER (non-restraint) = -0.3779 ------------------------------------------------------------------------------ NSTEP = 93 TIME(PS) = 0.093 TEMP(K) = 1203.56 PRESS = 0.0 Etot = 6.8315 EKtot = 7.1751 EPtot = -0.3436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3786 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0350 EAMBER (non-restraint) = -0.3786 ------------------------------------------------------------------------------ NSTEP = 94 TIME(PS) = 0.094 TEMP(K) = 1209.24 PRESS = 0.0 Etot = 6.8655 EKtot = 7.2090 EPtot = -0.3435 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0358 EAMBER (non-restraint) = -0.3793 ------------------------------------------------------------------------------ NSTEP = 95 TIME(PS) = 0.095 TEMP(K) = 1225.64 PRESS = 0.0 Etot = 6.9635 EKtot = 7.3068 EPtot = -0.3433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3799 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0367 EAMBER (non-restraint) = -0.3799 ------------------------------------------------------------------------------ NSTEP = 96 TIME(PS) = 0.096 TEMP(K) = 1230.70 PRESS = 0.0 Etot = 6.9939 EKtot = 7.3369 EPtot = -0.3431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3806 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0375 EAMBER (non-restraint) = -0.3806 ------------------------------------------------------------------------------ NSTEP = 97 TIME(PS) = 0.097 TEMP(K) = 1246.52 PRESS = 0.0 Etot = 7.0885 EKtot = 7.4312 EPtot = -0.3428 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0384 EAMBER (non-restraint) = -0.3812 ------------------------------------------------------------------------------ NSTEP = 98 TIME(PS) = 0.098 TEMP(K) = 1251.52 PRESS = 0.0 Etot = 7.1185 EKtot = 7.4610 EPtot = -0.3425 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3818 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0393 EAMBER (non-restraint) = -0.3818 ------------------------------------------------------------------------------ NSTEP = 99 TIME(PS) = 0.099 TEMP(K) = 1244.27 PRESS = 0.0 Etot = 7.0756 EKtot = 7.4178 EPtot = -0.3423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3825 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0403 EAMBER (non-restraint) = -0.3825 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 1251.44 PRESS = 0.0 Etot = 7.1186 EKtot = 7.4605 EPtot = -0.3419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3831 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0412 EAMBER (non-restraint) = -0.3831 ------------------------------------------------------------------------------ NSTEP = 101 TIME(PS) = 0.101 TEMP(K) = 1263.17 PRESS = 0.0 Etot = 7.1889 EKtot = 7.5305 EPtot = -0.3416 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3838 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0422 EAMBER (non-restraint) = -0.3838 ------------------------------------------------------------------------------ NSTEP = 102 TIME(PS) = 0.102 TEMP(K) = 1250.74 PRESS = 0.0 Etot = 7.1152 EKtot = 7.4564 EPtot = -0.3412 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3843 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0431 EAMBER (non-restraint) = -0.3843 ------------------------------------------------------------------------------ NSTEP = 103 TIME(PS) = 0.103 TEMP(K) = 1217.07 PRESS = 0.0 Etot = 6.9148 EKtot = 7.2556 EPtot = -0.3408 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3849 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0441 EAMBER (non-restraint) = -0.3849 ------------------------------------------------------------------------------ NSTEP = 104 TIME(PS) = 0.104 TEMP(K) = 1208.53 PRESS = 0.0 Etot = 6.8643 EKtot = 7.2047 EPtot = -0.3405 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3855 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0450 EAMBER (non-restraint) = -0.3855 ------------------------------------------------------------------------------ NSTEP = 105 TIME(PS) = 0.105 TEMP(K) = 1210.16 PRESS = 0.0 Etot = 6.8745 EKtot = 7.2145 EPtot = -0.3400 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3860 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0460 EAMBER (non-restraint) = -0.3860 ------------------------------------------------------------------------------ NSTEP = 106 TIME(PS) = 0.106 TEMP(K) = 1222.90 PRESS = 0.0 Etot = 6.9510 EKtot = 7.2904 EPtot = -0.3395 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3864 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0470 EAMBER (non-restraint) = -0.3864 ------------------------------------------------------------------------------ NSTEP = 107 TIME(PS) = 0.107 TEMP(K) = 1261.32 PRESS = 0.0 Etot = 7.1805 EKtot = 7.5195 EPtot = -0.3389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3869 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0480 EAMBER (non-restraint) = -0.3869 ------------------------------------------------------------------------------ NSTEP = 108 TIME(PS) = 0.108 TEMP(K) = 1280.21 PRESS = 0.0 Etot = 7.2937 EKtot = 7.6321 EPtot = -0.3384 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3875 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0491 EAMBER (non-restraint) = -0.3875 ------------------------------------------------------------------------------ NSTEP = 109 TIME(PS) = 0.109 TEMP(K) = 1272.79 PRESS = 0.0 Etot = 7.2501 EKtot = 7.5879 EPtot = -0.3378 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3880 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0502 EAMBER (non-restraint) = -0.3880 ------------------------------------------------------------------------------ NSTEP = 110 TIME(PS) = 0.110 TEMP(K) = 1254.32 PRESS = 0.0 Etot = 7.1405 EKtot = 7.4777 EPtot = -0.3372 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3886 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0514 EAMBER (non-restraint) = -0.3886 ------------------------------------------------------------------------------ NSTEP = 111 TIME(PS) = 0.111 TEMP(K) = 1230.03 PRESS = 0.0 Etot = 6.9963 EKtot = 7.3329 EPtot = -0.3366 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3891 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0525 EAMBER (non-restraint) = -0.3891 ------------------------------------------------------------------------------ NSTEP = 112 TIME(PS) = 0.112 TEMP(K) = 1208.20 PRESS = 0.0 Etot = 6.8667 EKtot = 7.2028 EPtot = -0.3361 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3897 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0536 EAMBER (non-restraint) = -0.3897 ------------------------------------------------------------------------------ NSTEP = 113 TIME(PS) = 0.113 TEMP(K) = 1204.48 PRESS = 0.0 Etot = 6.8451 EKtot = 7.1806 EPtot = -0.3355 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3903 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0548 EAMBER (non-restraint) = -0.3903 ------------------------------------------------------------------------------ NSTEP = 114 TIME(PS) = 0.114 TEMP(K) = 1191.69 PRESS = 0.0 Etot = 6.7695 EKtot = 7.1044 EPtot = -0.3349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3908 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0560 EAMBER (non-restraint) = -0.3908 ------------------------------------------------------------------------------ NSTEP = 115 TIME(PS) = 0.115 TEMP(K) = 1158.56 PRESS = 0.0 Etot = 6.5726 EKtot = 6.9068 EPtot = -0.3343 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3914 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0571 EAMBER (non-restraint) = -0.3914 ------------------------------------------------------------------------------ NSTEP = 116 TIME(PS) = 0.116 TEMP(K) = 1169.00 PRESS = 0.0 Etot = 6.6354 EKtot = 6.9691 EPtot = -0.3337 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3920 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0583 EAMBER (non-restraint) = -0.3920 ------------------------------------------------------------------------------ NSTEP = 117 TIME(PS) = 0.117 TEMP(K) = 1191.56 PRESS = 0.0 Etot = 6.7705 EKtot = 7.1036 EPtot = -0.3331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3925 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0594 EAMBER (non-restraint) = -0.3925 ------------------------------------------------------------------------------ NSTEP = 118 TIME(PS) = 0.118 TEMP(K) = 1191.33 PRESS = 0.0 Etot = 6.7696 EKtot = 7.1022 EPtot = -0.3326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0605 EAMBER (non-restraint) = -0.3931 ------------------------------------------------------------------------------ NSTEP = 119 TIME(PS) = 0.119 TEMP(K) = 1195.23 PRESS = 0.0 Etot = 6.7934 EKtot = 7.1254 EPtot = -0.3320 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3937 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0617 EAMBER (non-restraint) = -0.3937 ------------------------------------------------------------------------------ NSTEP = 120 TIME(PS) = 0.120 TEMP(K) = 1195.56 PRESS = 0.0 Etot = 6.7960 EKtot = 7.1274 EPtot = -0.3314 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3943 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0628 EAMBER (non-restraint) = -0.3943 ------------------------------------------------------------------------------ NSTEP = 121 TIME(PS) = 0.121 TEMP(K) = 1195.75 PRESS = 0.0 Etot = 6.7978 EKtot = 7.1285 EPtot = -0.3308 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3948 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0640 EAMBER (non-restraint) = -0.3948 ------------------------------------------------------------------------------ NSTEP = 122 TIME(PS) = 0.122 TEMP(K) = 1221.92 PRESS = 0.0 Etot = 6.9544 EKtot = 7.2846 EPtot = -0.3302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3954 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0652 EAMBER (non-restraint) = -0.3954 ------------------------------------------------------------------------------ NSTEP = 123 TIME(PS) = 0.123 TEMP(K) = 1258.32 PRESS = 0.0 Etot = 7.1721 EKtot = 7.5016 EPtot = -0.3295 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3959 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0664 EAMBER (non-restraint) = -0.3959 ------------------------------------------------------------------------------ NSTEP = 124 TIME(PS) = 0.124 TEMP(K) = 1244.95 PRESS = 0.0 Etot = 7.0931 EKtot = 7.4219 EPtot = -0.3287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3964 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0676 EAMBER (non-restraint) = -0.3964 ------------------------------------------------------------------------------ NSTEP = 125 TIME(PS) = 0.125 TEMP(K) = 1245.78 PRESS = 0.0 Etot = 7.0989 EKtot = 7.4268 EPtot = -0.3279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0689 EAMBER (non-restraint) = -0.3968 ------------------------------------------------------------------------------ NSTEP = 126 TIME(PS) = 0.126 TEMP(K) = 1282.02 PRESS = 0.0 Etot = 7.3158 EKtot = 7.6429 EPtot = -0.3271 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0702 EAMBER (non-restraint) = -0.3973 ------------------------------------------------------------------------------ NSTEP = 127 TIME(PS) = 0.127 TEMP(K) = 1282.15 PRESS = 0.0 Etot = 7.3173 EKtot = 7.6436 EPtot = -0.3263 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0715 EAMBER (non-restraint) = -0.3979 ------------------------------------------------------------------------------ NSTEP = 128 TIME(PS) = 0.128 TEMP(K) = 1269.45 PRESS = 0.0 Etot = 7.2424 EKtot = 7.5679 EPtot = -0.3255 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3984 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0729 EAMBER (non-restraint) = -0.3984 ------------------------------------------------------------------------------ NSTEP = 129 TIME(PS) = 0.129 TEMP(K) = 1261.57 PRESS = 0.0 Etot = 7.1962 EKtot = 7.5210 EPtot = -0.3247 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0742 EAMBER (non-restraint) = -0.3989 ------------------------------------------------------------------------------ NSTEP = 130 TIME(PS) = 0.130 TEMP(K) = 1249.30 PRESS = 0.0 Etot = 7.1239 EKtot = 7.4478 EPtot = -0.3239 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0755 EAMBER (non-restraint) = -0.3994 ------------------------------------------------------------------------------ NSTEP = 131 TIME(PS) = 0.131 TEMP(K) = 1235.83 PRESS = 0.0 Etot = 7.0444 EKtot = 7.3675 EPtot = -0.3231 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0768 EAMBER (non-restraint) = -0.3999 ------------------------------------------------------------------------------ NSTEP = 132 TIME(PS) = 0.132 TEMP(K) = 1218.18 PRESS = 0.0 Etot = 6.9401 EKtot = 7.2623 EPtot = -0.3222 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4004 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0782 EAMBER (non-restraint) = -0.4004 ------------------------------------------------------------------------------ NSTEP = 133 TIME(PS) = 0.133 TEMP(K) = 1228.75 PRESS = 0.0 Etot = 7.0039 EKtot = 7.3253 EPtot = -0.3213 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4009 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0795 EAMBER (non-restraint) = -0.4009 ------------------------------------------------------------------------------ NSTEP = 134 TIME(PS) = 0.134 TEMP(K) = 1247.27 PRESS = 0.0 Etot = 7.1153 EKtot = 7.4357 EPtot = -0.3204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4013 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0809 EAMBER (non-restraint) = -0.4013 ------------------------------------------------------------------------------ NSTEP = 135 TIME(PS) = 0.135 TEMP(K) = 1257.10 PRESS = 0.0 Etot = 7.1749 EKtot = 7.4943 EPtot = -0.3194 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4016 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0822 EAMBER (non-restraint) = -0.4016 ------------------------------------------------------------------------------ NSTEP = 136 TIME(PS) = 0.136 TEMP(K) = 1254.14 PRESS = 0.0 Etot = 7.1582 EKtot = 7.4767 EPtot = -0.3185 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4021 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0836 EAMBER (non-restraint) = -0.4021 ------------------------------------------------------------------------------ NSTEP = 137 TIME(PS) = 0.137 TEMP(K) = 1240.96 PRESS = 0.0 Etot = 7.0806 EKtot = 7.3981 EPtot = -0.3175 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4024 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0849 EAMBER (non-restraint) = -0.4024 ------------------------------------------------------------------------------ NSTEP = 138 TIME(PS) = 0.138 TEMP(K) = 1220.37 PRESS = 0.0 Etot = 6.9588 EKtot = 7.2753 EPtot = -0.3165 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4029 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0864 EAMBER (non-restraint) = -0.4029 ------------------------------------------------------------------------------ NSTEP = 139 TIME(PS) = 0.139 TEMP(K) = 1192.64 PRESS = 0.0 Etot = 6.7945 EKtot = 7.1100 EPtot = -0.3154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4033 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0878 EAMBER (non-restraint) = -0.4033 ------------------------------------------------------------------------------ NSTEP = 140 TIME(PS) = 0.140 TEMP(K) = 1174.53 PRESS = 0.0 Etot = 6.6877 EKtot = 7.0020 EPtot = -0.3144 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4037 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0893 EAMBER (non-restraint) = -0.4037 ------------------------------------------------------------------------------ NSTEP = 141 TIME(PS) = 0.141 TEMP(K) = 1150.20 PRESS = 0.0 Etot = 6.5437 EKtot = 6.8570 EPtot = -0.3134 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4041 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0908 EAMBER (non-restraint) = -0.4041 ------------------------------------------------------------------------------ NSTEP = 142 TIME(PS) = 0.142 TEMP(K) = 1147.80 PRESS = 0.0 Etot = 6.5304 EKtot = 6.8427 EPtot = -0.3123 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4046 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0923 EAMBER (non-restraint) = -0.4046 ------------------------------------------------------------------------------ NSTEP = 143 TIME(PS) = 0.143 TEMP(K) = 1156.72 PRESS = 0.0 Etot = 6.5846 EKtot = 6.8959 EPtot = -0.3112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4051 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0938 EAMBER (non-restraint) = -0.4051 ------------------------------------------------------------------------------ NSTEP = 144 TIME(PS) = 0.144 TEMP(K) = 1168.86 PRESS = 0.0 Etot = 6.6581 EKtot = 6.9683 EPtot = -0.3102 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4056 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0954 EAMBER (non-restraint) = -0.4056 ------------------------------------------------------------------------------ NSTEP = 145 TIME(PS) = 0.145 TEMP(K) = 1191.17 PRESS = 0.0 Etot = 6.7921 EKtot = 7.1013 EPtot = -0.3091 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0969 EAMBER (non-restraint) = -0.4061 ------------------------------------------------------------------------------ NSTEP = 146 TIME(PS) = 0.146 TEMP(K) = 1207.79 PRESS = 0.0 Etot = 6.8921 EKtot = 7.2003 EPtot = -0.3082 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0984 EAMBER (non-restraint) = -0.4066 ------------------------------------------------------------------------------ NSTEP = 147 TIME(PS) = 0.147 TEMP(K) = 1208.86 PRESS = 0.0 Etot = 6.8995 EKtot = 7.2067 EPtot = -0.3072 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0999 EAMBER (non-restraint) = -0.4072 ------------------------------------------------------------------------------ NSTEP = 148 TIME(PS) = 0.148 TEMP(K) = 1208.44 PRESS = 0.0 Etot = 6.8979 EKtot = 7.2042 EPtot = -0.3063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1014 EAMBER (non-restraint) = -0.4077 ------------------------------------------------------------------------------ NSTEP = 149 TIME(PS) = 0.149 TEMP(K) = 1204.48 PRESS = 0.0 Etot = 6.8753 EKtot = 7.1806 EPtot = -0.3053 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1029 EAMBER (non-restraint) = -0.4082 ------------------------------------------------------------------------------ NSTEP = 150 TIME(PS) = 0.150 TEMP(K) = 1178.01 PRESS = 0.0 Etot = 6.7185 EKtot = 7.0228 EPtot = -0.3043 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4087 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1045 EAMBER (non-restraint) = -0.4087 ------------------------------------------------------------------------------ NSTEP = 151 TIME(PS) = 0.151 TEMP(K) = 1174.02 PRESS = 0.0 Etot = 6.6958 EKtot = 6.9990 EPtot = -0.3033 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4092 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1060 EAMBER (non-restraint) = -0.4092 ------------------------------------------------------------------------------ NSTEP = 152 TIME(PS) = 0.152 TEMP(K) = 1180.53 PRESS = 0.0 Etot = 6.7356 EKtot = 7.0378 EPtot = -0.3022 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4097 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1075 EAMBER (non-restraint) = -0.4097 ------------------------------------------------------------------------------ NSTEP = 153 TIME(PS) = 0.153 TEMP(K) = 1175.27 PRESS = 0.0 Etot = 6.7053 EKtot = 7.0065 EPtot = -0.3012 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4102 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1090 EAMBER (non-restraint) = -0.4102 ------------------------------------------------------------------------------ NSTEP = 154 TIME(PS) = 0.154 TEMP(K) = 1186.18 PRESS = 0.0 Etot = 6.7714 EKtot = 7.0715 EPtot = -0.3001 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4107 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1106 EAMBER (non-restraint) = -0.4107 ------------------------------------------------------------------------------ NSTEP = 155 TIME(PS) = 0.155 TEMP(K) = 1194.00 PRESS = 0.0 Etot = 6.8190 EKtot = 7.1181 EPtot = -0.2991 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4112 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1121 EAMBER (non-restraint) = -0.4112 ------------------------------------------------------------------------------ NSTEP = 156 TIME(PS) = 0.156 TEMP(K) = 1170.19 PRESS = 0.0 Etot = 6.6782 EKtot = 6.9762 EPtot = -0.2980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4118 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1138 EAMBER (non-restraint) = -0.4118 ------------------------------------------------------------------------------ NSTEP = 157 TIME(PS) = 0.157 TEMP(K) = 1113.71 PRESS = 0.0 Etot = 6.3425 EKtot = 6.6395 EPtot = -0.2970 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4123 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1153 EAMBER (non-restraint) = -0.4123 ------------------------------------------------------------------------------ NSTEP = 158 TIME(PS) = 0.158 TEMP(K) = 1075.67 PRESS = 0.0 Etot = 6.1168 EKtot = 6.4127 EPtot = -0.2959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4128 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1168 EAMBER (non-restraint) = -0.4128 ------------------------------------------------------------------------------ NSTEP = 159 TIME(PS) = 0.159 TEMP(K) = 1067.15 PRESS = 0.0 Etot = 6.0671 EKtot = 6.3619 EPtot = -0.2948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4132 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1184 EAMBER (non-restraint) = -0.4132 ------------------------------------------------------------------------------ NSTEP = 160 TIME(PS) = 0.160 TEMP(K) = 1036.40 PRESS = 0.0 Etot = 5.8850 EKtot = 6.1786 EPtot = -0.2936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4136 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1200 EAMBER (non-restraint) = -0.4136 ------------------------------------------------------------------------------ NSTEP = 161 TIME(PS) = 0.161 TEMP(K) = 1034.96 PRESS = 0.0 Etot = 5.8776 EKtot = 6.1700 EPtot = -0.2924 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4140 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1215 EAMBER (non-restraint) = -0.4140 ------------------------------------------------------------------------------ NSTEP = 162 TIME(PS) = 0.162 TEMP(K) = 1049.28 PRESS = 0.0 Etot = 5.9642 EKtot = 6.2554 EPtot = -0.2912 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4143 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1231 EAMBER (non-restraint) = -0.4143 ------------------------------------------------------------------------------ NSTEP = 163 TIME(PS) = 0.163 TEMP(K) = 1055.28 PRESS = 0.0 Etot = 6.0011 EKtot = 6.2912 EPtot = -0.2900 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4147 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1247 EAMBER (non-restraint) = -0.4147 ------------------------------------------------------------------------------ NSTEP = 164 TIME(PS) = 0.164 TEMP(K) = 1087.44 PRESS = 0.0 Etot = 6.1941 EKtot = 6.4829 EPtot = -0.2888 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4150 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1262 EAMBER (non-restraint) = -0.4150 ------------------------------------------------------------------------------ NSTEP = 165 TIME(PS) = 0.165 TEMP(K) = 1089.01 PRESS = 0.0 Etot = 6.2047 EKtot = 6.4922 EPtot = -0.2875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4153 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1277 EAMBER (non-restraint) = -0.4153 ------------------------------------------------------------------------------ NSTEP = 166 TIME(PS) = 0.166 TEMP(K) = 1075.10 PRESS = 0.0 Etot = 6.1228 EKtot = 6.4093 EPtot = -0.2864 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1292 EAMBER (non-restraint) = -0.4156 ------------------------------------------------------------------------------ NSTEP = 167 TIME(PS) = 0.167 TEMP(K) = 1065.99 PRESS = 0.0 Etot = 6.0696 EKtot = 6.3550 EPtot = -0.2854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1306 EAMBER (non-restraint) = -0.4159 ------------------------------------------------------------------------------ NSTEP = 168 TIME(PS) = 0.168 TEMP(K) = 1042.45 PRESS = 0.0 Etot = 5.9304 EKtot = 6.2146 EPtot = -0.2843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4162 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1320 EAMBER (non-restraint) = -0.4162 ------------------------------------------------------------------------------ NSTEP = 169 TIME(PS) = 0.169 TEMP(K) = 1029.33 PRESS = 0.0 Etot = 5.8533 EKtot = 6.1364 EPtot = -0.2832 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4165 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1334 EAMBER (non-restraint) = -0.4165 ------------------------------------------------------------------------------ NSTEP = 170 TIME(PS) = 0.170 TEMP(K) = 1026.29 PRESS = 0.0 Etot = 5.8363 EKtot = 6.1183 EPtot = -0.2821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4169 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1348 EAMBER (non-restraint) = -0.4169 ------------------------------------------------------------------------------ NSTEP = 171 TIME(PS) = 0.171 TEMP(K) = 1031.49 PRESS = 0.0 Etot = 5.8683 EKtot = 6.1493 EPtot = -0.2810 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4172 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1362 EAMBER (non-restraint) = -0.4172 ------------------------------------------------------------------------------ NSTEP = 172 TIME(PS) = 0.172 TEMP(K) = 1052.76 PRESS = 0.0 Etot = 5.9962 EKtot = 6.2761 EPtot = -0.2800 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4175 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1376 EAMBER (non-restraint) = -0.4175 ------------------------------------------------------------------------------ NSTEP = 173 TIME(PS) = 0.173 TEMP(K) = 1053.55 PRESS = 0.0 Etot = 6.0019 EKtot = 6.2808 EPtot = -0.2789 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4179 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1390 EAMBER (non-restraint) = -0.4179 ------------------------------------------------------------------------------ NSTEP = 174 TIME(PS) = 0.174 TEMP(K) = 1035.42 PRESS = 0.0 Etot = 5.8950 EKtot = 6.1727 EPtot = -0.2777 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4182 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1405 EAMBER (non-restraint) = -0.4182 ------------------------------------------------------------------------------ NSTEP = 175 TIME(PS) = 0.175 TEMP(K) = 1040.66 PRESS = 0.0 Etot = 5.9275 EKtot = 6.2040 EPtot = -0.2765 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4184 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1419 EAMBER (non-restraint) = -0.4184 ------------------------------------------------------------------------------ NSTEP = 176 TIME(PS) = 0.176 TEMP(K) = 1055.11 PRESS = 0.0 Etot = 6.0149 EKtot = 6.2901 EPtot = -0.2753 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4187 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1434 EAMBER (non-restraint) = -0.4187 ------------------------------------------------------------------------------ NSTEP = 177 TIME(PS) = 0.177 TEMP(K) = 1047.71 PRESS = 0.0 Etot = 5.9719 EKtot = 6.2460 EPtot = -0.2741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4189 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1448 EAMBER (non-restraint) = -0.4189 ------------------------------------------------------------------------------ NSTEP = 178 TIME(PS) = 0.178 TEMP(K) = 1041.34 PRESS = 0.0 Etot = 5.9350 EKtot = 6.2080 EPtot = -0.2730 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4193 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1463 EAMBER (non-restraint) = -0.4193 ------------------------------------------------------------------------------ NSTEP = 179 TIME(PS) = 0.179 TEMP(K) = 1071.39 PRESS = 0.0 Etot = 6.1153 EKtot = 6.3872 EPtot = -0.2719 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4196 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1477 EAMBER (non-restraint) = -0.4196 ------------------------------------------------------------------------------ NSTEP = 180 TIME(PS) = 0.180 TEMP(K) = 1111.61 PRESS = 0.0 Etot = 6.3562 EKtot = 6.6269 EPtot = -0.2707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4199 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1492 EAMBER (non-restraint) = -0.4199 ------------------------------------------------------------------------------ NSTEP = 181 TIME(PS) = 0.181 TEMP(K) = 1106.02 PRESS = 0.0 Etot = 6.3241 EKtot = 6.5936 EPtot = -0.2695 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4202 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1507 EAMBER (non-restraint) = -0.4202 ------------------------------------------------------------------------------ NSTEP = 182 TIME(PS) = 0.182 TEMP(K) = 1083.86 PRESS = 0.0 Etot = 6.1931 EKtot = 6.4615 EPtot = -0.2684 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4206 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1522 EAMBER (non-restraint) = -0.4206 ------------------------------------------------------------------------------ NSTEP = 183 TIME(PS) = 0.183 TEMP(K) = 1088.86 PRESS = 0.0 Etot = 6.2241 EKtot = 6.4913 EPtot = -0.2672 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4209 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1537 EAMBER (non-restraint) = -0.4209 ------------------------------------------------------------------------------ NSTEP = 184 TIME(PS) = 0.184 TEMP(K) = 1105.42 PRESS = 0.0 Etot = 6.3240 EKtot = 6.5901 EPtot = -0.2660 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4213 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1552 EAMBER (non-restraint) = -0.4213 ------------------------------------------------------------------------------ NSTEP = 185 TIME(PS) = 0.185 TEMP(K) = 1113.28 PRESS = 0.0 Etot = 6.3720 EKtot = 6.6369 EPtot = -0.2649 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4216 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1567 EAMBER (non-restraint) = -0.4216 ------------------------------------------------------------------------------ NSTEP = 186 TIME(PS) = 0.186 TEMP(K) = 1097.76 PRESS = 0.0 Etot = 6.2805 EKtot = 6.5444 EPtot = -0.2639 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1580 EAMBER (non-restraint) = -0.4219 ------------------------------------------------------------------------------ NSTEP = 187 TIME(PS) = 0.187 TEMP(K) = 1083.14 PRESS = 0.0 Etot = 6.1943 EKtot = 6.4572 EPtot = -0.2629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4223 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1594 EAMBER (non-restraint) = -0.4223 ------------------------------------------------------------------------------ NSTEP = 188 TIME(PS) = 0.188 TEMP(K) = 1060.80 PRESS = 0.0 Etot = 6.0622 EKtot = 6.3240 EPtot = -0.2618 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1607 EAMBER (non-restraint) = -0.4225 ------------------------------------------------------------------------------ NSTEP = 189 TIME(PS) = 0.189 TEMP(K) = 1051.07 PRESS = 0.0 Etot = 6.0053 EKtot = 6.2660 EPtot = -0.2607 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1621 EAMBER (non-restraint) = -0.4228 ------------------------------------------------------------------------------ NSTEP = 190 TIME(PS) = 0.190 TEMP(K) = 1069.34 PRESS = 0.0 Etot = 6.1154 EKtot = 6.3750 EPtot = -0.2596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1635 EAMBER (non-restraint) = -0.4231 ------------------------------------------------------------------------------ NSTEP = 191 TIME(PS) = 0.191 TEMP(K) = 1071.61 PRESS = 0.0 Etot = 6.1301 EKtot = 6.3885 EPtot = -0.2584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1650 EAMBER (non-restraint) = -0.4233 ------------------------------------------------------------------------------ NSTEP = 192 TIME(PS) = 0.192 TEMP(K) = 1059.06 PRESS = 0.0 Etot = 6.0565 EKtot = 6.3137 EPtot = -0.2571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1664 EAMBER (non-restraint) = -0.4236 ------------------------------------------------------------------------------ NSTEP = 193 TIME(PS) = 0.193 TEMP(K) = 1060.92 PRESS = 0.0 Etot = 6.0689 EKtot = 6.3248 EPtot = -0.2559 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1679 EAMBER (non-restraint) = -0.4238 ------------------------------------------------------------------------------ NSTEP = 194 TIME(PS) = 0.194 TEMP(K) = 1085.10 PRESS = 0.0 Etot = 6.2143 EKtot = 6.4689 EPtot = -0.2546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4241 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1695 EAMBER (non-restraint) = -0.4241 ------------------------------------------------------------------------------ NSTEP = 195 TIME(PS) = 0.195 TEMP(K) = 1086.49 PRESS = 0.0 Etot = 6.2239 EKtot = 6.4772 EPtot = -0.2533 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4243 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1710 EAMBER (non-restraint) = -0.4243 ------------------------------------------------------------------------------ NSTEP = 196 TIME(PS) = 0.196 TEMP(K) = 1081.27 PRESS = 0.0 Etot = 6.1940 EKtot = 6.4461 EPtot = -0.2521 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4245 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1725 EAMBER (non-restraint) = -0.4245 ------------------------------------------------------------------------------ NSTEP = 197 TIME(PS) = 0.197 TEMP(K) = 1127.64 PRESS = 0.0 Etot = 6.4717 EKtot = 6.7225 EPtot = -0.2509 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1739 EAMBER (non-restraint) = -0.4248 ------------------------------------------------------------------------------ NSTEP = 198 TIME(PS) = 0.198 TEMP(K) = 1166.07 PRESS = 0.0 Etot = 6.7020 EKtot = 6.9516 EPtot = -0.2496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1754 EAMBER (non-restraint) = -0.4250 ------------------------------------------------------------------------------ NSTEP = 199 TIME(PS) = 0.199 TEMP(K) = 1150.70 PRESS = 0.0 Etot = 6.6117 EKtot = 6.8600 EPtot = -0.2483 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4251 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1769 EAMBER (non-restraint) = -0.4251 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 1147.43 PRESS = 0.0 Etot = 6.5936 EKtot = 6.8405 EPtot = -0.2470 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4253 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1783 EAMBER (non-restraint) = -0.4253 ------------------------------------------------------------------------------ NSTEP = 201 TIME(PS) = 0.201 TEMP(K) = 1161.81 PRESS = 0.0 Etot = 6.6806 EKtot = 6.9262 EPtot = -0.2456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4254 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1797 EAMBER (non-restraint) = -0.4254 ------------------------------------------------------------------------------ NSTEP = 202 TIME(PS) = 0.202 TEMP(K) = 1174.94 PRESS = 0.0 Etot = 6.7602 EKtot = 7.0045 EPtot = -0.2443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4255 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1812 EAMBER (non-restraint) = -0.4255 ------------------------------------------------------------------------------ NSTEP = 203 TIME(PS) = 0.203 TEMP(K) = 1183.65 PRESS = 0.0 Etot = 6.8134 EKtot = 7.0564 EPtot = -0.2431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1826 EAMBER (non-restraint) = -0.4257 ------------------------------------------------------------------------------ NSTEP = 204 TIME(PS) = 0.204 TEMP(K) = 1200.03 PRESS = 0.0 Etot = 6.9123 EKtot = 7.1540 EPtot = -0.2418 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4258 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1841 EAMBER (non-restraint) = -0.4258 ------------------------------------------------------------------------------ NSTEP = 205 TIME(PS) = 0.205 TEMP(K) = 1220.97 PRESS = 0.0 Etot = 7.0386 EKtot = 7.2789 EPtot = -0.2404 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4259 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1856 EAMBER (non-restraint) = -0.4259 ------------------------------------------------------------------------------ NSTEP = 206 TIME(PS) = 0.206 TEMP(K) = 1212.21 PRESS = 0.0 Etot = 6.9878 EKtot = 7.2267 EPtot = -0.2389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4260 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1871 EAMBER (non-restraint) = -0.4260 ------------------------------------------------------------------------------ NSTEP = 207 TIME(PS) = 0.207 TEMP(K) = 1183.70 PRESS = 0.0 Etot = 6.8192 EKtot = 7.0567 EPtot = -0.2375 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4262 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1887 EAMBER (non-restraint) = -0.4262 ------------------------------------------------------------------------------ NSTEP = 208 TIME(PS) = 0.208 TEMP(K) = 1185.31 PRESS = 0.0 Etot = 6.8302 EKtot = 7.0663 EPtot = -0.2361 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4263 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1902 EAMBER (non-restraint) = -0.4263 ------------------------------------------------------------------------------ NSTEP = 209 TIME(PS) = 0.209 TEMP(K) = 1197.10 PRESS = 0.0 Etot = 6.9018 EKtot = 7.1366 EPtot = -0.2348 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4264 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1917 EAMBER (non-restraint) = -0.4264 ------------------------------------------------------------------------------ NSTEP = 210 TIME(PS) = 0.210 TEMP(K) = 1177.02 PRESS = 0.0 Etot = 6.7834 EKtot = 7.0169 EPtot = -0.2335 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4266 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1931 EAMBER (non-restraint) = -0.4266 ------------------------------------------------------------------------------ NSTEP = 211 TIME(PS) = 0.211 TEMP(K) = 1151.03 PRESS = 0.0 Etot = 6.6297 EKtot = 6.8619 EPtot = -0.2322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4267 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1945 EAMBER (non-restraint) = -0.4267 ------------------------------------------------------------------------------ NSTEP = 212 TIME(PS) = 0.212 TEMP(K) = 1145.97 PRESS = 0.0 Etot = 6.6008 EKtot = 6.8318 EPtot = -0.2310 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4268 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1958 EAMBER (non-restraint) = -0.4268 ------------------------------------------------------------------------------ NSTEP = 213 TIME(PS) = 0.213 TEMP(K) = 1139.74 PRESS = 0.0 Etot = 6.5649 EKtot = 6.7947 EPtot = -0.2298 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1971 EAMBER (non-restraint) = -0.4269 ------------------------------------------------------------------------------ NSTEP = 214 TIME(PS) = 0.214 TEMP(K) = 1144.05 PRESS = 0.0 Etot = 6.5918 EKtot = 6.8204 EPtot = -0.2285 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1985 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 215 TIME(PS) = 0.215 TEMP(K) = 1185.61 PRESS = 0.0 Etot = 6.8410 EKtot = 7.0681 EPtot = -0.2271 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1999 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 216 TIME(PS) = 0.216 TEMP(K) = 1190.26 PRESS = 0.0 Etot = 6.8701 EKtot = 7.0958 EPtot = -0.2258 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2013 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 217 TIME(PS) = 0.217 TEMP(K) = 1165.15 PRESS = 0.0 Etot = 6.7218 EKtot = 6.9461 EPtot = -0.2243 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2027 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 218 TIME(PS) = 0.218 TEMP(K) = 1136.29 PRESS = 0.0 Etot = 6.5513 EKtot = 6.7741 EPtot = -0.2228 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2042 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 219 TIME(PS) = 0.219 TEMP(K) = 1111.73 PRESS = 0.0 Etot = 6.4063 EKtot = 6.6276 EPtot = -0.2213 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2057 EAMBER (non-restraint) = -0.4271 ------------------------------------------------------------------------------ NSTEP = 220 TIME(PS) = 0.220 TEMP(K) = 1102.71 PRESS = 0.0 Etot = 6.3540 EKtot = 6.5739 EPtot = -0.2199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2072 EAMBER (non-restraint) = -0.4271 ------------------------------------------------------------------------------ NSTEP = 221 TIME(PS) = 0.221 TEMP(K) = 1087.99 PRESS = 0.0 Etot = 6.2677 EKtot = 6.4861 EPtot = -0.2184 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2088 EAMBER (non-restraint) = -0.4272 ------------------------------------------------------------------------------ NSTEP = 222 TIME(PS) = 0.222 TEMP(K) = 1091.50 PRESS = 0.0 Etot = 6.2902 EKtot = 6.5071 EPtot = -0.2169 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2103 EAMBER (non-restraint) = -0.4272 ------------------------------------------------------------------------------ NSTEP = 223 TIME(PS) = 0.223 TEMP(K) = 1116.51 PRESS = 0.0 Etot = 6.4409 EKtot = 6.6562 EPtot = -0.2153 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2119 EAMBER (non-restraint) = -0.4272 ------------------------------------------------------------------------------ NSTEP = 224 TIME(PS) = 0.224 TEMP(K) = 1132.82 PRESS = 0.0 Etot = 6.5398 EKtot = 6.7534 EPtot = -0.2136 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2136 EAMBER (non-restraint) = -0.4272 ------------------------------------------------------------------------------ NSTEP = 225 TIME(PS) = 0.225 TEMP(K) = 1155.80 PRESS = 0.0 Etot = 6.6785 EKtot = 6.8904 EPtot = -0.2119 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2153 EAMBER (non-restraint) = -0.4272 ------------------------------------------------------------------------------ NSTEP = 226 TIME(PS) = 0.226 TEMP(K) = 1198.10 PRESS = 0.0 Etot = 6.9325 EKtot = 7.1426 EPtot = -0.2100 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2172 EAMBER (non-restraint) = -0.4272 ------------------------------------------------------------------------------ NSTEP = 227 TIME(PS) = 0.227 TEMP(K) = 1218.40 PRESS = 0.0 Etot = 7.0555 EKtot = 7.2636 EPtot = -0.2081 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2190 EAMBER (non-restraint) = -0.4271 ------------------------------------------------------------------------------ NSTEP = 228 TIME(PS) = 0.228 TEMP(K) = 1231.73 PRESS = 0.0 Etot = 7.1369 EKtot = 7.3430 EPtot = -0.2061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2209 EAMBER (non-restraint) = -0.4271 ------------------------------------------------------------------------------ NSTEP = 229 TIME(PS) = 0.229 TEMP(K) = 1257.47 PRESS = 0.0 Etot = 7.2924 EKtot = 7.4965 EPtot = -0.2042 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2229 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 230 TIME(PS) = 0.230 TEMP(K) = 1257.60 PRESS = 0.0 Etot = 7.2951 EKtot = 7.4973 EPtot = -0.2022 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2248 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 231 TIME(PS) = 0.231 TEMP(K) = 1232.88 PRESS = 0.0 Etot = 7.1496 EKtot = 7.3499 EPtot = -0.2003 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2266 EAMBER (non-restraint) = -0.4269 ------------------------------------------------------------------------------ NSTEP = 232 TIME(PS) = 0.232 TEMP(K) = 1239.54 PRESS = 0.0 Etot = 7.1911 EKtot = 7.3896 EPtot = -0.1985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2284 EAMBER (non-restraint) = -0.4269 ------------------------------------------------------------------------------ NSTEP = 233 TIME(PS) = 0.233 TEMP(K) = 1243.77 PRESS = 0.0 Etot = 7.2183 EKtot = 7.4148 EPtot = -0.1965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2304 EAMBER (non-restraint) = -0.4269 ------------------------------------------------------------------------------ NSTEP = 234 TIME(PS) = 0.234 TEMP(K) = 1221.59 PRESS = 0.0 Etot = 7.0879 EKtot = 7.2826 EPtot = -0.1948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2322 EAMBER (non-restraint) = -0.4269 ------------------------------------------------------------------------------ NSTEP = 235 TIME(PS) = 0.235 TEMP(K) = 1230.81 PRESS = 0.0 Etot = 7.1447 EKtot = 7.3375 EPtot = -0.1928 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2341 EAMBER (non-restraint) = -0.4269 ------------------------------------------------------------------------------ NSTEP = 236 TIME(PS) = 0.236 TEMP(K) = 1257.08 PRESS = 0.0 Etot = 7.3033 EKtot = 7.4942 EPtot = -0.1909 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2361 EAMBER (non-restraint) = -0.4269 ------------------------------------------------------------------------------ NSTEP = 237 TIME(PS) = 0.237 TEMP(K) = 1265.75 PRESS = 0.0 Etot = 7.3569 EKtot = 7.5459 EPtot = -0.1890 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2380 EAMBER (non-restraint) = -0.4269 ------------------------------------------------------------------------------ NSTEP = 238 TIME(PS) = 0.238 TEMP(K) = 1254.35 PRESS = 0.0 Etot = 7.2907 EKtot = 7.4779 EPtot = -0.1872 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2398 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 239 TIME(PS) = 0.239 TEMP(K) = 1257.78 PRESS = 0.0 Etot = 7.3130 EKtot = 7.4984 EPtot = -0.1854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2416 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 240 TIME(PS) = 0.240 TEMP(K) = 1261.77 PRESS = 0.0 Etot = 7.3386 EKtot = 7.5221 EPtot = -0.1836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2434 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 241 TIME(PS) = 0.241 TEMP(K) = 1270.18 PRESS = 0.0 Etot = 7.3905 EKtot = 7.5723 EPtot = -0.1817 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2453 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 242 TIME(PS) = 0.242 TEMP(K) = 1270.74 PRESS = 0.0 Etot = 7.3956 EKtot = 7.5756 EPtot = -0.1801 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2470 EAMBER (non-restraint) = -0.4271 ------------------------------------------------------------------------------ NSTEP = 243 TIME(PS) = 0.243 TEMP(K) = 1236.19 PRESS = 0.0 Etot = 7.1912 EKtot = 7.3697 EPtot = -0.1784 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2487 EAMBER (non-restraint) = -0.4271 ------------------------------------------------------------------------------ NSTEP = 244 TIME(PS) = 0.244 TEMP(K) = 1231.86 PRESS = 0.0 Etot = 7.1670 EKtot = 7.3438 EPtot = -0.1768 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2503 EAMBER (non-restraint) = -0.4271 ------------------------------------------------------------------------------ NSTEP = 245 TIME(PS) = 0.245 TEMP(K) = 1252.92 PRESS = 0.0 Etot = 7.2943 EKtot = 7.4694 EPtot = -0.1751 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2521 EAMBER (non-restraint) = -0.4271 ------------------------------------------------------------------------------ NSTEP = 246 TIME(PS) = 0.246 TEMP(K) = 1266.62 PRESS = 0.0 Etot = 7.3778 EKtot = 7.5510 EPtot = -0.1732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2539 EAMBER (non-restraint) = -0.4271 ------------------------------------------------------------------------------ NSTEP = 247 TIME(PS) = 0.247 TEMP(K) = 1247.13 PRESS = 0.0 Etot = 7.2636 EKtot = 7.4349 EPtot = -0.1713 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2558 EAMBER (non-restraint) = -0.4271 ------------------------------------------------------------------------------ NSTEP = 248 TIME(PS) = 0.248 TEMP(K) = 1238.73 PRESS = 0.0 Etot = 7.2153 EKtot = 7.3848 EPtot = -0.1695 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2576 EAMBER (non-restraint) = -0.4271 ------------------------------------------------------------------------------ NSTEP = 249 TIME(PS) = 0.249 TEMP(K) = 1276.50 PRESS = 0.0 Etot = 7.4423 EKtot = 7.6100 EPtot = -0.1676 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2594 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 250 TIME(PS) = 0.250 TEMP(K) = 1303.97 PRESS = 0.0 Etot = 7.6081 EKtot = 7.7737 EPtot = -0.1656 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2613 EAMBER (non-restraint) = -0.4269 ------------------------------------------------------------------------------ NSTEP = 251 TIME(PS) = 0.251 TEMP(K) = 1321.26 PRESS = 0.0 Etot = 7.7132 EKtot = 7.8768 EPtot = -0.1636 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4268 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2632 EAMBER (non-restraint) = -0.4268 ------------------------------------------------------------------------------ NSTEP = 252 TIME(PS) = 0.252 TEMP(K) = 1311.77 PRESS = 0.0 Etot = 7.6585 EKtot = 7.8202 EPtot = -0.1617 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4267 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2651 EAMBER (non-restraint) = -0.4267 ------------------------------------------------------------------------------ NSTEP = 253 TIME(PS) = 0.253 TEMP(K) = 1285.69 PRESS = 0.0 Etot = 7.5051 EKtot = 7.6647 EPtot = -0.1597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4266 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2669 EAMBER (non-restraint) = -0.4266 ------------------------------------------------------------------------------ NSTEP = 254 TIME(PS) = 0.254 TEMP(K) = 1257.79 PRESS = 0.0 Etot = 7.3409 EKtot = 7.4984 EPtot = -0.1575 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4265 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2690 EAMBER (non-restraint) = -0.4265 ------------------------------------------------------------------------------ NSTEP = 255 TIME(PS) = 0.255 TEMP(K) = 1218.20 PRESS = 0.0 Etot = 7.1071 EKtot = 7.2624 EPtot = -0.1553 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4263 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2711 EAMBER (non-restraint) = -0.4263 ------------------------------------------------------------------------------ NSTEP = 256 TIME(PS) = 0.256 TEMP(K) = 1212.91 PRESS = 0.0 Etot = 7.0778 EKtot = 7.2308 EPtot = -0.1530 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4262 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2732 EAMBER (non-restraint) = -0.4262 ------------------------------------------------------------------------------ NSTEP = 257 TIME(PS) = 0.257 TEMP(K) = 1218.68 PRESS = 0.0 Etot = 7.1145 EKtot = 7.2652 EPtot = -0.1508 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4260 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2752 EAMBER (non-restraint) = -0.4260 ------------------------------------------------------------------------------ NSTEP = 258 TIME(PS) = 0.258 TEMP(K) = 1201.06 PRESS = 0.0 Etot = 7.0117 EKtot = 7.1602 EPtot = -0.1485 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4259 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2774 EAMBER (non-restraint) = -0.4259 ------------------------------------------------------------------------------ NSTEP = 259 TIME(PS) = 0.259 TEMP(K) = 1201.83 PRESS = 0.0 Etot = 7.0186 EKtot = 7.1648 EPtot = -0.1462 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2795 EAMBER (non-restraint) = -0.4257 ------------------------------------------------------------------------------ NSTEP = 260 TIME(PS) = 0.260 TEMP(K) = 1186.94 PRESS = 0.0 Etot = 6.9321 EKtot = 7.0760 EPtot = -0.1439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4255 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2816 EAMBER (non-restraint) = -0.4255 ------------------------------------------------------------------------------ NSTEP = 261 TIME(PS) = 0.261 TEMP(K) = 1166.86 PRESS = 0.0 Etot = 6.8146 EKtot = 6.9563 EPtot = -0.1417 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4254 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2837 EAMBER (non-restraint) = -0.4254 ------------------------------------------------------------------------------ NSTEP = 262 TIME(PS) = 0.262 TEMP(K) = 1181.20 PRESS = 0.0 Etot = 6.9023 EKtot = 7.0418 EPtot = -0.1395 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4253 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2857 EAMBER (non-restraint) = -0.4253 ------------------------------------------------------------------------------ NSTEP = 263 TIME(PS) = 0.263 TEMP(K) = 1190.00 PRESS = 0.0 Etot = 6.9570 EKtot = 7.0943 EPtot = -0.1373 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4251 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2878 EAMBER (non-restraint) = -0.4251 ------------------------------------------------------------------------------ NSTEP = 264 TIME(PS) = 0.264 TEMP(K) = 1208.34 PRESS = 0.0 Etot = 7.0687 EKtot = 7.2036 EPtot = -0.1349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2900 EAMBER (non-restraint) = -0.4250 ------------------------------------------------------------------------------ NSTEP = 265 TIME(PS) = 0.265 TEMP(K) = 1233.67 PRESS = 0.0 Etot = 7.2220 EKtot = 7.3546 EPtot = -0.1326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2922 EAMBER (non-restraint) = -0.4248 ------------------------------------------------------------------------------ NSTEP = 266 TIME(PS) = 0.266 TEMP(K) = 1254.16 PRESS = 0.0 Etot = 7.3466 EKtot = 7.4768 EPtot = -0.1302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4245 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2943 EAMBER (non-restraint) = -0.4245 ------------------------------------------------------------------------------ NSTEP = 267 TIME(PS) = 0.267 TEMP(K) = 1254.49 PRESS = 0.0 Etot = 7.3509 EKtot = 7.4788 EPtot = -0.1278 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4243 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2965 EAMBER (non-restraint) = -0.4243 ------------------------------------------------------------------------------ NSTEP = 268 TIME(PS) = 0.268 TEMP(K) = 1258.13 PRESS = 0.0 Etot = 7.3750 EKtot = 7.5005 EPtot = -0.1255 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4241 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2986 EAMBER (non-restraint) = -0.4241 ------------------------------------------------------------------------------ NSTEP = 269 TIME(PS) = 0.269 TEMP(K) = 1279.44 PRESS = 0.0 Etot = 7.5045 EKtot = 7.6275 EPtot = -0.1230 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3008 EAMBER (non-restraint) = -0.4238 ------------------------------------------------------------------------------ NSTEP = 270 TIME(PS) = 0.270 TEMP(K) = 1326.82 PRESS = 0.0 Etot = 7.7894 EKtot = 7.9099 EPtot = -0.1205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3031 EAMBER (non-restraint) = -0.4236 ------------------------------------------------------------------------------ NSTEP = 271 TIME(PS) = 0.271 TEMP(K) = 1351.65 PRESS = 0.0 Etot = 7.9399 EKtot = 8.0580 EPtot = -0.1181 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3053 EAMBER (non-restraint) = -0.4234 ------------------------------------------------------------------------------ NSTEP = 272 TIME(PS) = 0.272 TEMP(K) = 1318.71 PRESS = 0.0 Etot = 7.7459 EKtot = 7.8616 EPtot = -0.1157 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3075 EAMBER (non-restraint) = -0.4232 ------------------------------------------------------------------------------ NSTEP = 273 TIME(PS) = 0.273 TEMP(K) = 1316.86 PRESS = 0.0 Etot = 7.7372 EKtot = 7.8506 EPtot = -0.1133 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3096 EAMBER (non-restraint) = -0.4229 ------------------------------------------------------------------------------ NSTEP = 274 TIME(PS) = 0.274 TEMP(K) = 1339.69 PRESS = 0.0 Etot = 7.8756 EKtot = 7.9867 EPtot = -0.1110 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4227 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3116 EAMBER (non-restraint) = -0.4227 ------------------------------------------------------------------------------ NSTEP = 275 TIME(PS) = 0.275 TEMP(K) = 1339.26 PRESS = 0.0 Etot = 7.8754 EKtot = 7.9841 EPtot = -0.1088 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4224 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3137 EAMBER (non-restraint) = -0.4224 ------------------------------------------------------------------------------ NSTEP = 276 TIME(PS) = 0.276 TEMP(K) = 1328.93 PRESS = 0.0 Etot = 7.8161 EKtot = 7.9225 EPtot = -0.1064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3157 EAMBER (non-restraint) = -0.4222 ------------------------------------------------------------------------------ NSTEP = 277 TIME(PS) = 0.277 TEMP(K) = 1338.36 PRESS = 0.0 Etot = 7.8747 EKtot = 7.9788 EPtot = -0.1041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3178 EAMBER (non-restraint) = -0.4219 ------------------------------------------------------------------------------ NSTEP = 278 TIME(PS) = 0.278 TEMP(K) = 1325.38 PRESS = 0.0 Etot = 7.7996 EKtot = 7.9014 EPtot = -0.1018 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4217 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3199 EAMBER (non-restraint) = -0.4217 ------------------------------------------------------------------------------ NSTEP = 279 TIME(PS) = 0.279 TEMP(K) = 1327.19 PRESS = 0.0 Etot = 7.8127 EKtot = 7.9122 EPtot = -0.0995 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4214 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3219 EAMBER (non-restraint) = -0.4214 ------------------------------------------------------------------------------ NSTEP = 280 TIME(PS) = 0.280 TEMP(K) = 1357.02 PRESS = 0.0 Etot = 7.9929 EKtot = 8.0900 EPtot = -0.0971 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4212 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3241 EAMBER (non-restraint) = -0.4212 ------------------------------------------------------------------------------ NSTEP = 281 TIME(PS) = 0.281 TEMP(K) = 1352.40 PRESS = 0.0 Etot = 7.9677 EKtot = 8.0624 EPtot = -0.0947 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4209 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3262 EAMBER (non-restraint) = -0.4209 ------------------------------------------------------------------------------ NSTEP = 282 TIME(PS) = 0.282 TEMP(K) = 1344.44 PRESS = 0.0 Etot = 7.9229 EKtot = 8.0150 EPtot = -0.0921 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4207 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3286 EAMBER (non-restraint) = -0.4207 ------------------------------------------------------------------------------ NSTEP = 283 TIME(PS) = 0.283 TEMP(K) = 1316.37 PRESS = 0.0 Etot = 7.7581 EKtot = 7.8477 EPtot = -0.0895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4204 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3309 EAMBER (non-restraint) = -0.4204 ------------------------------------------------------------------------------ NSTEP = 284 TIME(PS) = 0.284 TEMP(K) = 1292.50 PRESS = 0.0 Etot = 7.6183 EKtot = 7.7053 EPtot = -0.0870 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4201 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3331 EAMBER (non-restraint) = -0.4201 ------------------------------------------------------------------------------ NSTEP = 285 TIME(PS) = 0.285 TEMP(K) = 1294.09 PRESS = 0.0 Etot = 7.6303 EKtot = 7.7148 EPtot = -0.0845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4199 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3354 EAMBER (non-restraint) = -0.4199 ------------------------------------------------------------------------------ NSTEP = 286 TIME(PS) = 0.286 TEMP(K) = 1299.84 PRESS = 0.0 Etot = 7.6670 EKtot = 7.7491 EPtot = -0.0821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4197 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3376 EAMBER (non-restraint) = -0.4197 ------------------------------------------------------------------------------ NSTEP = 287 TIME(PS) = 0.287 TEMP(K) = 1323.41 PRESS = 0.0 Etot = 7.8101 EKtot = 7.8896 EPtot = -0.0795 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4194 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3399 EAMBER (non-restraint) = -0.4194 ------------------------------------------------------------------------------ NSTEP = 288 TIME(PS) = 0.288 TEMP(K) = 1318.56 PRESS = 0.0 Etot = 7.7838 EKtot = 7.8607 EPtot = -0.0769 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4191 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3422 EAMBER (non-restraint) = -0.4191 ------------------------------------------------------------------------------ NSTEP = 289 TIME(PS) = 0.289 TEMP(K) = 1295.88 PRESS = 0.0 Etot = 7.6510 EKtot = 7.7255 EPtot = -0.0745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4189 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3444 EAMBER (non-restraint) = -0.4189 ------------------------------------------------------------------------------ NSTEP = 290 TIME(PS) = 0.290 TEMP(K) = 1327.27 PRESS = 0.0 Etot = 7.8406 EKtot = 7.9126 EPtot = -0.0721 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4186 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3466 EAMBER (non-restraint) = -0.4186 ------------------------------------------------------------------------------ NSTEP = 291 TIME(PS) = 0.291 TEMP(K) = 1386.89 PRESS = 0.0 Etot = 8.1985 EKtot = 8.2680 EPtot = -0.0695 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4184 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3489 EAMBER (non-restraint) = -0.4184 ------------------------------------------------------------------------------ NSTEP = 292 TIME(PS) = 0.292 TEMP(K) = 1422.09 PRESS = 0.0 Etot = 8.4110 EKtot = 8.4779 EPtot = -0.0669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4181 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3513 EAMBER (non-restraint) = -0.4181 ------------------------------------------------------------------------------ NSTEP = 293 TIME(PS) = 0.293 TEMP(K) = 1403.51 PRESS = 0.0 Etot = 8.3028 EKtot = 8.3671 EPtot = -0.0643 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4179 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3536 EAMBER (non-restraint) = -0.4179 ------------------------------------------------------------------------------ NSTEP = 294 TIME(PS) = 0.294 TEMP(K) = 1389.11 PRESS = 0.0 Etot = 8.2195 EKtot = 8.2813 EPtot = -0.0618 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4177 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3558 EAMBER (non-restraint) = -0.4177 ------------------------------------------------------------------------------ NSTEP = 295 TIME(PS) = 0.295 TEMP(K) = 1386.76 PRESS = 0.0 Etot = 8.2080 EKtot = 8.2673 EPtot = -0.0593 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4174 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3581 EAMBER (non-restraint) = -0.4174 ------------------------------------------------------------------------------ NSTEP = 296 TIME(PS) = 0.296 TEMP(K) = 1369.33 PRESS = 0.0 Etot = 8.1065 EKtot = 8.1634 EPtot = -0.0568 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4172 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3604 EAMBER (non-restraint) = -0.4172 ------------------------------------------------------------------------------ NSTEP = 297 TIME(PS) = 0.297 TEMP(K) = 1349.52 PRESS = 0.0 Etot = 7.9909 EKtot = 8.0453 EPtot = -0.0544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4171 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3627 EAMBER (non-restraint) = -0.4171 ------------------------------------------------------------------------------ NSTEP = 298 TIME(PS) = 0.298 TEMP(K) = 1339.50 PRESS = 0.0 Etot = 7.9337 EKtot = 7.9855 EPtot = -0.0519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4169 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3651 EAMBER (non-restraint) = -0.4169 ------------------------------------------------------------------------------ NSTEP = 299 TIME(PS) = 0.299 TEMP(K) = 1336.14 PRESS = 0.0 Etot = 7.9162 EKtot = 7.9655 EPtot = -0.0494 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4168 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3675 EAMBER (non-restraint) = -0.4168 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 1321.02 PRESS = 0.0 Etot = 7.8286 EKtot = 7.8754 EPtot = -0.0468 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4167 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3699 EAMBER (non-restraint) = -0.4167 ------------------------------------------------------------------------------ NSTEP = 301 TIME(PS) = 0.301 TEMP(K) = 1322.96 PRESS = 0.0 Etot = 7.8426 EKtot = 7.8870 EPtot = -0.0444 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4166 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3722 EAMBER (non-restraint) = -0.4166 ------------------------------------------------------------------------------ NSTEP = 302 TIME(PS) = 0.302 TEMP(K) = 1309.43 PRESS = 0.0 Etot = 7.7642 EKtot = 7.8063 EPtot = -0.0421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4165 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3745 EAMBER (non-restraint) = -0.4165 ------------------------------------------------------------------------------ NSTEP = 303 TIME(PS) = 0.303 TEMP(K) = 1282.72 PRESS = 0.0 Etot = 7.6073 EKtot = 7.6470 EPtot = -0.0398 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4164 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3767 EAMBER (non-restraint) = -0.4164 ------------------------------------------------------------------------------ NSTEP = 304 TIME(PS) = 0.304 TEMP(K) = 1264.01 PRESS = 0.0 Etot = 7.4980 EKtot = 7.5355 EPtot = -0.0374 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4163 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3789 EAMBER (non-restraint) = -0.4163 ------------------------------------------------------------------------------ NSTEP = 305 TIME(PS) = 0.305 TEMP(K) = 1268.40 PRESS = 0.0 Etot = 7.5265 EKtot = 7.5617 EPtot = -0.0352 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4162 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3810 EAMBER (non-restraint) = -0.4162 ------------------------------------------------------------------------------ NSTEP = 306 TIME(PS) = 0.306 TEMP(K) = 1277.10 PRESS = 0.0 Etot = 7.5806 EKtot = 7.6135 EPtot = -0.0329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3831 EAMBER (non-restraint) = -0.4161 ------------------------------------------------------------------------------ NSTEP = 307 TIME(PS) = 0.307 TEMP(K) = 1249.95 PRESS = 0.0 Etot = 7.4209 EKtot = 7.4517 EPtot = -0.0308 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3852 EAMBER (non-restraint) = -0.4160 ------------------------------------------------------------------------------ NSTEP = 308 TIME(PS) = 0.308 TEMP(K) = 1224.01 PRESS = 0.0 Etot = 7.2685 EKtot = 7.2970 EPtot = -0.0285 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3873 EAMBER (non-restraint) = -0.4159 ------------------------------------------------------------------------------ NSTEP = 309 TIME(PS) = 0.309 TEMP(K) = 1218.74 PRESS = 0.0 Etot = 7.2392 EKtot = 7.2656 EPtot = -0.0264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4158 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3894 EAMBER (non-restraint) = -0.4158 ------------------------------------------------------------------------------ NSTEP = 310 TIME(PS) = 0.310 TEMP(K) = 1235.97 PRESS = 0.0 Etot = 7.3441 EKtot = 7.3683 EPtot = -0.0242 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4157 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3915 EAMBER (non-restraint) = -0.4157 ------------------------------------------------------------------------------ NSTEP = 311 TIME(PS) = 0.311 TEMP(K) = 1230.54 PRESS = 0.0 Etot = 7.3139 EKtot = 7.3360 EPtot = -0.0220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3936 EAMBER (non-restraint) = -0.4156 ------------------------------------------------------------------------------ NSTEP = 312 TIME(PS) = 0.312 TEMP(K) = 1224.31 PRESS = 0.0 Etot = 7.2789 EKtot = 7.2988 EPtot = -0.0199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4155 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3956 EAMBER (non-restraint) = -0.4155 ------------------------------------------------------------------------------ NSTEP = 313 TIME(PS) = 0.313 TEMP(K) = 1232.85 PRESS = 0.0 Etot = 7.3320 EKtot = 7.3497 EPtot = -0.0177 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4153 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3976 EAMBER (non-restraint) = -0.4153 ------------------------------------------------------------------------------ NSTEP = 314 TIME(PS) = 0.314 TEMP(K) = 1208.29 PRESS = 0.0 Etot = 7.1879 EKtot = 7.2033 EPtot = -0.0155 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4151 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3997 EAMBER (non-restraint) = -0.4151 ------------------------------------------------------------------------------ NSTEP = 315 TIME(PS) = 0.315 TEMP(K) = 1203.19 PRESS = 0.0 Etot = 7.1598 EKtot = 7.1729 EPtot = -0.0132 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4150 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4018 EAMBER (non-restraint) = -0.4150 ------------------------------------------------------------------------------ NSTEP = 316 TIME(PS) = 0.316 TEMP(K) = 1212.94 PRESS = 0.0 Etot = 7.2201 EKtot = 7.2311 EPtot = -0.0109 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4148 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4039 EAMBER (non-restraint) = -0.4148 ------------------------------------------------------------------------------ NSTEP = 317 TIME(PS) = 0.317 TEMP(K) = 1196.07 PRESS = 0.0 Etot = 7.1218 EKtot = 7.1305 EPtot = -0.0087 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4147 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4060 EAMBER (non-restraint) = -0.4147 ------------------------------------------------------------------------------ NSTEP = 318 TIME(PS) = 0.318 TEMP(K) = 1185.94 PRESS = 0.0 Etot = 7.0637 EKtot = 7.0701 EPtot = -0.0064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4146 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4081 EAMBER (non-restraint) = -0.4146 ------------------------------------------------------------------------------ NSTEP = 319 TIME(PS) = 0.319 TEMP(K) = 1181.78 PRESS = 0.0 Etot = 7.0411 EKtot = 7.0453 EPtot = -0.0041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4144 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4103 EAMBER (non-restraint) = -0.4144 ------------------------------------------------------------------------------ NSTEP = 320 TIME(PS) = 0.320 TEMP(K) = 1186.87 PRESS = 0.0 Etot = 7.0738 EKtot = 7.0756 EPtot = -0.0018 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4142 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4123 EAMBER (non-restraint) = -0.4142 ------------------------------------------------------------------------------ NSTEP = 321 TIME(PS) = 0.321 TEMP(K) = 1196.50 PRESS = 0.0 Etot = 7.1334 EKtot = 7.1330 EPtot = 0.0004 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4139 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4143 EAMBER (non-restraint) = -0.4139 ------------------------------------------------------------------------------ NSTEP = 322 TIME(PS) = 0.322 TEMP(K) = 1196.63 PRESS = 0.0 Etot = 7.1365 EKtot = 7.1338 EPtot = 0.0027 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4136 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4164 EAMBER (non-restraint) = -0.4136 ------------------------------------------------------------------------------ NSTEP = 323 TIME(PS) = 0.323 TEMP(K) = 1197.89 PRESS = 0.0 Etot = 7.1463 EKtot = 7.1413 EPtot = 0.0050 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4134 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4184 EAMBER (non-restraint) = -0.4134 ------------------------------------------------------------------------------ NSTEP = 324 TIME(PS) = 0.324 TEMP(K) = 1193.15 PRESS = 0.0 Etot = 7.1203 EKtot = 7.1130 EPtot = 0.0073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4132 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4205 EAMBER (non-restraint) = -0.4132 ------------------------------------------------------------------------------ NSTEP = 325 TIME(PS) = 0.325 TEMP(K) = 1191.37 PRESS = 0.0 Etot = 7.1120 EKtot = 7.1024 EPtot = 0.0096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4130 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4226 EAMBER (non-restraint) = -0.4130 ------------------------------------------------------------------------------ NSTEP = 326 TIME(PS) = 0.326 TEMP(K) = 1218.14 PRESS = 0.0 Etot = 7.2738 EKtot = 7.2620 EPtot = 0.0118 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4128 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4246 EAMBER (non-restraint) = -0.4128 ------------------------------------------------------------------------------ NSTEP = 327 TIME(PS) = 0.327 TEMP(K) = 1218.74 PRESS = 0.0 Etot = 7.2795 EKtot = 7.2656 EPtot = 0.0139 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4127 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4266 EAMBER (non-restraint) = -0.4127 ------------------------------------------------------------------------------ NSTEP = 328 TIME(PS) = 0.328 TEMP(K) = 1204.23 PRESS = 0.0 Etot = 7.1952 EKtot = 7.1791 EPtot = 0.0160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4125 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4286 EAMBER (non-restraint) = -0.4125 ------------------------------------------------------------------------------ NSTEP = 329 TIME(PS) = 0.329 TEMP(K) = 1229.14 PRESS = 0.0 Etot = 7.3457 EKtot = 7.3276 EPtot = 0.0181 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4124 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4305 EAMBER (non-restraint) = -0.4124 ------------------------------------------------------------------------------ NSTEP = 330 TIME(PS) = 0.330 TEMP(K) = 1243.57 PRESS = 0.0 Etot = 7.4337 EKtot = 7.4136 EPtot = 0.0201 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4124 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4325 EAMBER (non-restraint) = -0.4124 ------------------------------------------------------------------------------ NSTEP = 331 TIME(PS) = 0.331 TEMP(K) = 1247.32 PRESS = 0.0 Etot = 7.4583 EKtot = 7.4360 EPtot = 0.0223 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4123 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4346 EAMBER (non-restraint) = -0.4123 ------------------------------------------------------------------------------ NSTEP = 332 TIME(PS) = 0.332 TEMP(K) = 1241.29 PRESS = 0.0 Etot = 7.4247 EKtot = 7.4000 EPtot = 0.0246 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4122 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4368 EAMBER (non-restraint) = -0.4122 ------------------------------------------------------------------------------ NSTEP = 333 TIME(PS) = 0.333 TEMP(K) = 1247.17 PRESS = 0.0 Etot = 7.4620 EKtot = 7.4351 EPtot = 0.0269 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4121 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4390 EAMBER (non-restraint) = -0.4121 ------------------------------------------------------------------------------ NSTEP = 334 TIME(PS) = 0.334 TEMP(K) = 1289.64 PRESS = 0.0 Etot = 7.7176 EKtot = 7.6883 EPtot = 0.0293 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4120 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4412 EAMBER (non-restraint) = -0.4120 ------------------------------------------------------------------------------ NSTEP = 335 TIME(PS) = 0.335 TEMP(K) = 1291.35 PRESS = 0.0 Etot = 7.7301 EKtot = 7.6985 EPtot = 0.0316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4118 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4434 EAMBER (non-restraint) = -0.4118 ------------------------------------------------------------------------------ NSTEP = 336 TIME(PS) = 0.336 TEMP(K) = 1287.78 PRESS = 0.0 Etot = 7.7112 EKtot = 7.6772 EPtot = 0.0340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4117 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4457 EAMBER (non-restraint) = -0.4117 ------------------------------------------------------------------------------ NSTEP = 337 TIME(PS) = 0.337 TEMP(K) = 1296.44 PRESS = 0.0 Etot = 7.7653 EKtot = 7.7289 EPtot = 0.0364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4116 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4480 EAMBER (non-restraint) = -0.4116 ------------------------------------------------------------------------------ NSTEP = 338 TIME(PS) = 0.338 TEMP(K) = 1280.01 PRESS = 0.0 Etot = 7.6697 EKtot = 7.6309 EPtot = 0.0388 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4114 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4503 EAMBER (non-restraint) = -0.4114 ------------------------------------------------------------------------------ NSTEP = 339 TIME(PS) = 0.339 TEMP(K) = 1288.50 PRESS = 0.0 Etot = 7.7228 EKtot = 7.6815 EPtot = 0.0413 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4113 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4526 EAMBER (non-restraint) = -0.4113 ------------------------------------------------------------------------------ NSTEP = 340 TIME(PS) = 0.340 TEMP(K) = 1285.68 PRESS = 0.0 Etot = 7.7086 EKtot = 7.6647 EPtot = 0.0439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4111 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4550 EAMBER (non-restraint) = -0.4111 ------------------------------------------------------------------------------ NSTEP = 341 TIME(PS) = 0.341 TEMP(K) = 1278.54 PRESS = 0.0 Etot = 7.6687 EKtot = 7.6221 EPtot = 0.0466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4109 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4575 EAMBER (non-restraint) = -0.4109 ------------------------------------------------------------------------------ NSTEP = 342 TIME(PS) = 0.342 TEMP(K) = 1287.89 PRESS = 0.0 Etot = 7.7271 EKtot = 7.6778 EPtot = 0.0492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4107 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4600 EAMBER (non-restraint) = -0.4107 ------------------------------------------------------------------------------ NSTEP = 343 TIME(PS) = 0.343 TEMP(K) = 1289.22 PRESS = 0.0 Etot = 7.7379 EKtot = 7.6858 EPtot = 0.0521 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4105 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4626 EAMBER (non-restraint) = -0.4105 ------------------------------------------------------------------------------ NSTEP = 344 TIME(PS) = 0.344 TEMP(K) = 1304.19 PRESS = 0.0 Etot = 7.8301 EKtot = 7.7750 EPtot = 0.0551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4103 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4654 EAMBER (non-restraint) = -0.4103 ------------------------------------------------------------------------------ NSTEP = 345 TIME(PS) = 0.345 TEMP(K) = 1352.71 PRESS = 0.0 Etot = 8.1225 EKtot = 8.0643 EPtot = 0.0582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4101 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4683 EAMBER (non-restraint) = -0.4101 ------------------------------------------------------------------------------ NSTEP = 346 TIME(PS) = 0.346 TEMP(K) = 1363.35 PRESS = 0.0 Etot = 8.1890 EKtot = 8.1277 EPtot = 0.0613 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4099 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4712 EAMBER (non-restraint) = -0.4099 ------------------------------------------------------------------------------ NSTEP = 347 TIME(PS) = 0.347 TEMP(K) = 1332.44 PRESS = 0.0 Etot = 8.0078 EKtot = 7.9435 EPtot = 0.0644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4097 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4740 EAMBER (non-restraint) = -0.4097 ------------------------------------------------------------------------------ NSTEP = 348 TIME(PS) = 0.348 TEMP(K) = 1294.09 PRESS = 0.0 Etot = 7.7822 EKtot = 7.7148 EPtot = 0.0674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4094 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4769 EAMBER (non-restraint) = -0.4094 ------------------------------------------------------------------------------ NSTEP = 349 TIME(PS) = 0.349 TEMP(K) = 1251.24 PRESS = 0.0 Etot = 7.5298 EKtot = 7.4593 EPtot = 0.0704 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4092 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4797 EAMBER (non-restraint) = -0.4092 ------------------------------------------------------------------------------ NSTEP = 350 TIME(PS) = 0.350 TEMP(K) = 1204.11 PRESS = 0.0 Etot = 7.2518 EKtot = 7.1784 EPtot = 0.0734 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4090 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4825 EAMBER (non-restraint) = -0.4090 ------------------------------------------------------------------------------ NSTEP = 351 TIME(PS) = 0.351 TEMP(K) = 1184.05 PRESS = 0.0 Etot = 7.1351 EKtot = 7.0588 EPtot = 0.0763 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4851 EAMBER (non-restraint) = -0.4088 ------------------------------------------------------------------------------ NSTEP = 352 TIME(PS) = 0.352 TEMP(K) = 1197.77 PRESS = 0.0 Etot = 7.2199 EKtot = 7.1406 EPtot = 0.0793 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4086 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4879 EAMBER (non-restraint) = -0.4086 ------------------------------------------------------------------------------ NSTEP = 353 TIME(PS) = 0.353 TEMP(K) = 1203.35 PRESS = 0.0 Etot = 7.2560 EKtot = 7.1739 EPtot = 0.0821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4905 EAMBER (non-restraint) = -0.4084 ------------------------------------------------------------------------------ NSTEP = 354 TIME(PS) = 0.354 TEMP(K) = 1198.46 PRESS = 0.0 Etot = 7.2299 EKtot = 7.1447 EPtot = 0.0852 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4080 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4932 EAMBER (non-restraint) = -0.4080 ------------------------------------------------------------------------------ NSTEP = 355 TIME(PS) = 0.355 TEMP(K) = 1185.77 PRESS = 0.0 Etot = 7.1571 EKtot = 7.0691 EPtot = 0.0880 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4958 EAMBER (non-restraint) = -0.4078 ------------------------------------------------------------------------------ NSTEP = 356 TIME(PS) = 0.356 TEMP(K) = 1180.52 PRESS = 0.0 Etot = 7.1286 EKtot = 7.0378 EPtot = 0.0908 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4983 EAMBER (non-restraint) = -0.4075 ------------------------------------------------------------------------------ NSTEP = 357 TIME(PS) = 0.357 TEMP(K) = 1172.51 PRESS = 0.0 Etot = 7.0838 EKtot = 6.9900 EPtot = 0.0938 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5010 EAMBER (non-restraint) = -0.4072 ------------------------------------------------------------------------------ NSTEP = 358 TIME(PS) = 0.358 TEMP(K) = 1150.24 PRESS = 0.0 Etot = 6.9540 EKtot = 6.8572 EPtot = 0.0968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5037 EAMBER (non-restraint) = -0.4069 ------------------------------------------------------------------------------ NSTEP = 359 TIME(PS) = 0.359 TEMP(K) = 1141.37 PRESS = 0.0 Etot = 6.9040 EKtot = 6.8044 EPtot = 0.0996 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5062 EAMBER (non-restraint) = -0.4066 ------------------------------------------------------------------------------ NSTEP = 360 TIME(PS) = 0.360 TEMP(K) = 1151.56 PRESS = 0.0 Etot = 6.9676 EKtot = 6.8651 EPtot = 0.1025 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5088 EAMBER (non-restraint) = -0.4062 ------------------------------------------------------------------------------ NSTEP = 361 TIME(PS) = 0.361 TEMP(K) = 1161.13 PRESS = 0.0 Etot = 7.0276 EKtot = 6.9221 EPtot = 0.1055 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4059 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5114 EAMBER (non-restraint) = -0.4059 ------------------------------------------------------------------------------ NSTEP = 362 TIME(PS) = 0.362 TEMP(K) = 1170.87 PRESS = 0.0 Etot = 7.0886 EKtot = 6.9802 EPtot = 0.1084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4056 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5140 EAMBER (non-restraint) = -0.4056 ------------------------------------------------------------------------------ NSTEP = 363 TIME(PS) = 0.363 TEMP(K) = 1169.51 PRESS = 0.0 Etot = 7.0835 EKtot = 6.9721 EPtot = 0.1114 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4054 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5168 EAMBER (non-restraint) = -0.4054 ------------------------------------------------------------------------------ NSTEP = 364 TIME(PS) = 0.364 TEMP(K) = 1169.58 PRESS = 0.0 Etot = 7.0869 EKtot = 6.9725 EPtot = 0.1144 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4051 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5195 EAMBER (non-restraint) = -0.4051 ------------------------------------------------------------------------------ NSTEP = 365 TIME(PS) = 0.365 TEMP(K) = 1200.71 PRESS = 0.0 Etot = 7.2755 EKtot = 7.1581 EPtot = 0.1174 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4048 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5221 EAMBER (non-restraint) = -0.4048 ------------------------------------------------------------------------------ NSTEP = 366 TIME(PS) = 0.366 TEMP(K) = 1211.28 PRESS = 0.0 Etot = 7.3415 EKtot = 7.2211 EPtot = 0.1204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4044 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5248 EAMBER (non-restraint) = -0.4044 ------------------------------------------------------------------------------ NSTEP = 367 TIME(PS) = 0.367 TEMP(K) = 1188.87 PRESS = 0.0 Etot = 7.2109 EKtot = 7.0875 EPtot = 0.1234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4041 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5275 EAMBER (non-restraint) = -0.4041 ------------------------------------------------------------------------------ NSTEP = 368 TIME(PS) = 0.368 TEMP(K) = 1203.33 PRESS = 0.0 Etot = 7.3001 EKtot = 7.1738 EPtot = 0.1264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4038 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5302 EAMBER (non-restraint) = -0.4038 ------------------------------------------------------------------------------ NSTEP = 369 TIME(PS) = 0.369 TEMP(K) = 1207.46 PRESS = 0.0 Etot = 7.3278 EKtot = 7.1983 EPtot = 0.1294 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4035 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5329 EAMBER (non-restraint) = -0.4035 ------------------------------------------------------------------------------ NSTEP = 370 TIME(PS) = 0.370 TEMP(K) = 1176.31 PRESS = 0.0 Etot = 7.1450 EKtot = 7.0126 EPtot = 0.1324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4031 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5355 EAMBER (non-restraint) = -0.4031 ------------------------------------------------------------------------------ NSTEP = 371 TIME(PS) = 0.371 TEMP(K) = 1160.92 PRESS = 0.0 Etot = 7.0561 EKtot = 6.9209 EPtot = 0.1352 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4028 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5380 EAMBER (non-restraint) = -0.4028 ------------------------------------------------------------------------------ NSTEP = 372 TIME(PS) = 0.372 TEMP(K) = 1175.18 PRESS = 0.0 Etot = 7.1442 EKtot = 7.0059 EPtot = 0.1382 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4024 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5406 EAMBER (non-restraint) = -0.4024 ------------------------------------------------------------------------------ NSTEP = 373 TIME(PS) = 0.373 TEMP(K) = 1215.38 PRESS = 0.0 Etot = 7.3868 EKtot = 7.2456 EPtot = 0.1413 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4020 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5433 EAMBER (non-restraint) = -0.4020 ------------------------------------------------------------------------------ NSTEP = 374 TIME(PS) = 0.374 TEMP(K) = 1230.97 PRESS = 0.0 Etot = 7.4828 EKtot = 7.3385 EPtot = 0.1443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4015 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5458 EAMBER (non-restraint) = -0.4015 ------------------------------------------------------------------------------ NSTEP = 375 TIME(PS) = 0.375 TEMP(K) = 1214.21 PRESS = 0.0 Etot = 7.3859 EKtot = 7.2386 EPtot = 0.1474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4011 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5484 EAMBER (non-restraint) = -0.4011 ------------------------------------------------------------------------------ NSTEP = 376 TIME(PS) = 0.376 TEMP(K) = 1200.23 PRESS = 0.0 Etot = 7.3056 EKtot = 7.1553 EPtot = 0.1503 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4006 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5509 EAMBER (non-restraint) = -0.4006 ------------------------------------------------------------------------------ NSTEP = 377 TIME(PS) = 0.377 TEMP(K) = 1198.14 PRESS = 0.0 Etot = 7.2961 EKtot = 7.1428 EPtot = 0.1532 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4001 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5533 EAMBER (non-restraint) = -0.4001 ------------------------------------------------------------------------------ NSTEP = 378 TIME(PS) = 0.378 TEMP(K) = 1196.11 PRESS = 0.0 Etot = 7.2868 EKtot = 7.1307 EPtot = 0.1561 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5557 EAMBER (non-restraint) = -0.3996 ------------------------------------------------------------------------------ NSTEP = 379 TIME(PS) = 0.379 TEMP(K) = 1213.01 PRESS = 0.0 Etot = 7.3904 EKtot = 7.2315 EPtot = 0.1589 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5580 EAMBER (non-restraint) = -0.3992 ------------------------------------------------------------------------------ NSTEP = 380 TIME(PS) = 0.380 TEMP(K) = 1227.71 PRESS = 0.0 Etot = 7.4807 EKtot = 7.3191 EPtot = 0.1616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5603 EAMBER (non-restraint) = -0.3987 ------------------------------------------------------------------------------ NSTEP = 381 TIME(PS) = 0.381 TEMP(K) = 1199.38 PRESS = 0.0 Etot = 7.3146 EKtot = 7.1502 EPtot = 0.1644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3982 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5626 EAMBER (non-restraint) = -0.3982 ------------------------------------------------------------------------------ NSTEP = 382 TIME(PS) = 0.382 TEMP(K) = 1179.38 PRESS = 0.0 Etot = 7.1982 EKtot = 7.0309 EPtot = 0.1673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3977 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5650 EAMBER (non-restraint) = -0.3977 ------------------------------------------------------------------------------ NSTEP = 383 TIME(PS) = 0.383 TEMP(K) = 1175.75 PRESS = 0.0 Etot = 7.1794 EKtot = 7.0093 EPtot = 0.1700 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5673 EAMBER (non-restraint) = -0.3972 ------------------------------------------------------------------------------ NSTEP = 384 TIME(PS) = 0.384 TEMP(K) = 1169.36 PRESS = 0.0 Etot = 7.1441 EKtot = 6.9712 EPtot = 0.1729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5696 EAMBER (non-restraint) = -0.3968 ------------------------------------------------------------------------------ NSTEP = 385 TIME(PS) = 0.385 TEMP(K) = 1180.85 PRESS = 0.0 Etot = 7.2154 EKtot = 7.0397 EPtot = 0.1757 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3963 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5721 EAMBER (non-restraint) = -0.3963 ------------------------------------------------------------------------------ NSTEP = 386 TIME(PS) = 0.386 TEMP(K) = 1207.97 PRESS = 0.0 Etot = 7.3800 EKtot = 7.2014 EPtot = 0.1787 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3958 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5745 EAMBER (non-restraint) = -0.3958 ------------------------------------------------------------------------------ NSTEP = 387 TIME(PS) = 0.387 TEMP(K) = 1197.83 PRESS = 0.0 Etot = 7.3227 EKtot = 7.1409 EPtot = 0.1817 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3953 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5771 EAMBER (non-restraint) = -0.3953 ------------------------------------------------------------------------------ NSTEP = 388 TIME(PS) = 0.388 TEMP(K) = 1192.34 PRESS = 0.0 Etot = 7.2929 EKtot = 7.1083 EPtot = 0.1846 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3948 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5794 EAMBER (non-restraint) = -0.3948 ------------------------------------------------------------------------------ NSTEP = 389 TIME(PS) = 0.389 TEMP(K) = 1218.21 PRESS = 0.0 Etot = 7.4499 EKtot = 7.2624 EPtot = 0.1875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3943 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5818 EAMBER (non-restraint) = -0.3943 ------------------------------------------------------------------------------ NSTEP = 390 TIME(PS) = 0.390 TEMP(K) = 1243.30 PRESS = 0.0 Etot = 7.6023 EKtot = 7.4120 EPtot = 0.1903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3938 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5841 EAMBER (non-restraint) = -0.3938 ------------------------------------------------------------------------------ NSTEP = 391 TIME(PS) = 0.391 TEMP(K) = 1275.08 PRESS = 0.0 Etot = 7.7945 EKtot = 7.6015 EPtot = 0.1931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3933 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5864 EAMBER (non-restraint) = -0.3933 ------------------------------------------------------------------------------ NSTEP = 392 TIME(PS) = 0.392 TEMP(K) = 1288.85 PRESS = 0.0 Etot = 7.8796 EKtot = 7.6836 EPtot = 0.1960 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3928 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5888 EAMBER (non-restraint) = -0.3928 ------------------------------------------------------------------------------ NSTEP = 393 TIME(PS) = 0.393 TEMP(K) = 1261.87 PRESS = 0.0 Etot = 7.7215 EKtot = 7.5227 EPtot = 0.1988 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3923 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5911 EAMBER (non-restraint) = -0.3923 ------------------------------------------------------------------------------ NSTEP = 394 TIME(PS) = 0.394 TEMP(K) = 1250.76 PRESS = 0.0 Etot = 7.6582 EKtot = 7.4565 EPtot = 0.2017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3918 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5935 EAMBER (non-restraint) = -0.3918 ------------------------------------------------------------------------------ NSTEP = 395 TIME(PS) = 0.395 TEMP(K) = 1267.30 PRESS = 0.0 Etot = 7.7598 EKtot = 7.5551 EPtot = 0.2047 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3913 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5959 EAMBER (non-restraint) = -0.3913 ------------------------------------------------------------------------------ NSTEP = 396 TIME(PS) = 0.396 TEMP(K) = 1270.73 PRESS = 0.0 Etot = 7.7834 EKtot = 7.5756 EPtot = 0.2078 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3907 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5986 EAMBER (non-restraint) = -0.3907 ------------------------------------------------------------------------------ NSTEP = 397 TIME(PS) = 0.397 TEMP(K) = 1285.70 PRESS = 0.0 Etot = 7.8758 EKtot = 7.6648 EPtot = 0.2110 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3902 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6012 EAMBER (non-restraint) = -0.3902 ------------------------------------------------------------------------------ NSTEP = 398 TIME(PS) = 0.398 TEMP(K) = 1317.06 PRESS = 0.0 Etot = 8.0662 EKtot = 7.8517 EPtot = 0.2145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3896 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6041 EAMBER (non-restraint) = -0.3896 ------------------------------------------------------------------------------ NSTEP = 399 TIME(PS) = 0.399 TEMP(K) = 1333.21 PRESS = 0.0 Etot = 8.1662 EKtot = 7.9480 EPtot = 0.2181 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3890 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6071 EAMBER (non-restraint) = -0.3890 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 1349.48 PRESS = 0.0 Etot = 8.2667 EKtot = 8.0450 EPtot = 0.2217 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3884 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6101 EAMBER (non-restraint) = -0.3884 ------------------------------------------------------------------------------ NSTEP = 401 TIME(PS) = 0.401 TEMP(K) = 1333.02 PRESS = 0.0 Etot = 8.1722 EKtot = 7.9469 EPtot = 0.2253 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3879 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6131 EAMBER (non-restraint) = -0.3879 ------------------------------------------------------------------------------ NSTEP = 402 TIME(PS) = 0.402 TEMP(K) = 1261.56 PRESS = 0.0 Etot = 7.7497 EKtot = 7.5209 EPtot = 0.2288 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3873 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6160 EAMBER (non-restraint) = -0.3873 ------------------------------------------------------------------------------ NSTEP = 403 TIME(PS) = 0.403 TEMP(K) = 1216.11 PRESS = 0.0 Etot = 7.4822 EKtot = 7.2499 EPtot = 0.2322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3867 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6189 EAMBER (non-restraint) = -0.3867 ------------------------------------------------------------------------------ NSTEP = 404 TIME(PS) = 0.404 TEMP(K) = 1204.00 PRESS = 0.0 Etot = 7.4134 EKtot = 7.1777 EPtot = 0.2356 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3862 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6218 EAMBER (non-restraint) = -0.3862 ------------------------------------------------------------------------------ NSTEP = 405 TIME(PS) = 0.405 TEMP(K) = 1193.44 PRESS = 0.0 Etot = 7.3538 EKtot = 7.1148 EPtot = 0.2390 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3856 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6246 EAMBER (non-restraint) = -0.3856 ------------------------------------------------------------------------------ NSTEP = 406 TIME(PS) = 0.406 TEMP(K) = 1183.61 PRESS = 0.0 Etot = 7.2988 EKtot = 7.0562 EPtot = 0.2426 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3850 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6276 EAMBER (non-restraint) = -0.3850 ------------------------------------------------------------------------------ NSTEP = 407 TIME(PS) = 0.407 TEMP(K) = 1180.09 PRESS = 0.0 Etot = 7.2813 EKtot = 7.0352 EPtot = 0.2460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3844 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6304 EAMBER (non-restraint) = -0.3844 ------------------------------------------------------------------------------ NSTEP = 408 TIME(PS) = 0.408 TEMP(K) = 1185.15 PRESS = 0.0 Etot = 7.3149 EKtot = 7.0653 EPtot = 0.2495 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3838 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6334 EAMBER (non-restraint) = -0.3838 ------------------------------------------------------------------------------ NSTEP = 409 TIME(PS) = 0.409 TEMP(K) = 1191.53 PRESS = 0.0 Etot = 7.3564 EKtot = 7.1034 EPtot = 0.2530 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3833 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6363 EAMBER (non-restraint) = -0.3833 ------------------------------------------------------------------------------ NSTEP = 410 TIME(PS) = 0.410 TEMP(K) = 1191.72 PRESS = 0.0 Etot = 7.3610 EKtot = 7.1045 EPtot = 0.2565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3828 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6393 EAMBER (non-restraint) = -0.3828 ------------------------------------------------------------------------------ NSTEP = 411 TIME(PS) = 0.411 TEMP(K) = 1191.73 PRESS = 0.0 Etot = 7.3646 EKtot = 7.1046 EPtot = 0.2600 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3823 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6423 EAMBER (non-restraint) = -0.3823 ------------------------------------------------------------------------------ NSTEP = 412 TIME(PS) = 0.412 TEMP(K) = 1189.04 PRESS = 0.0 Etot = 7.3521 EKtot = 7.0885 EPtot = 0.2635 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3817 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6453 EAMBER (non-restraint) = -0.3817 ------------------------------------------------------------------------------ NSTEP = 413 TIME(PS) = 0.413 TEMP(K) = 1183.68 PRESS = 0.0 Etot = 7.3236 EKtot = 7.0566 EPtot = 0.2670 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6482 EAMBER (non-restraint) = -0.3812 ------------------------------------------------------------------------------ NSTEP = 414 TIME(PS) = 0.414 TEMP(K) = 1196.31 PRESS = 0.0 Etot = 7.4024 EKtot = 7.1319 EPtot = 0.2705 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3806 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6511 EAMBER (non-restraint) = -0.3806 ------------------------------------------------------------------------------ NSTEP = 415 TIME(PS) = 0.415 TEMP(K) = 1219.09 PRESS = 0.0 Etot = 7.5416 EKtot = 7.2677 EPtot = 0.2739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3801 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6540 EAMBER (non-restraint) = -0.3801 ------------------------------------------------------------------------------ NSTEP = 416 TIME(PS) = 0.416 TEMP(K) = 1223.33 PRESS = 0.0 Etot = 7.5703 EKtot = 7.2930 EPtot = 0.2773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3795 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6568 EAMBER (non-restraint) = -0.3795 ------------------------------------------------------------------------------ NSTEP = 417 TIME(PS) = 0.417 TEMP(K) = 1230.87 PRESS = 0.0 Etot = 7.6187 EKtot = 7.3379 EPtot = 0.2808 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3789 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6597 EAMBER (non-restraint) = -0.3789 ------------------------------------------------------------------------------ NSTEP = 418 TIME(PS) = 0.418 TEMP(K) = 1224.98 PRESS = 0.0 Etot = 7.5871 EKtot = 7.3028 EPtot = 0.2843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3784 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6626 EAMBER (non-restraint) = -0.3784 ------------------------------------------------------------------------------ NSTEP = 419 TIME(PS) = 0.419 TEMP(K) = 1218.95 PRESS = 0.0 Etot = 7.5545 EKtot = 7.2668 EPtot = 0.2877 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3778 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6655 EAMBER (non-restraint) = -0.3778 ------------------------------------------------------------------------------ NSTEP = 420 TIME(PS) = 0.420 TEMP(K) = 1237.20 PRESS = 0.0 Etot = 7.6668 EKtot = 7.3757 EPtot = 0.2912 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3773 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6685 EAMBER (non-restraint) = -0.3773 ------------------------------------------------------------------------------ NSTEP = 421 TIME(PS) = 0.421 TEMP(K) = 1250.57 PRESS = 0.0 Etot = 7.7500 EKtot = 7.4554 EPtot = 0.2946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3768 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6714 EAMBER (non-restraint) = -0.3768 ------------------------------------------------------------------------------ NSTEP = 422 TIME(PS) = 0.422 TEMP(K) = 1254.11 PRESS = 0.0 Etot = 7.7745 EKtot = 7.4765 EPtot = 0.2981 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3763 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6743 EAMBER (non-restraint) = -0.3763 ------------------------------------------------------------------------------ NSTEP = 423 TIME(PS) = 0.423 TEMP(K) = 1239.70 PRESS = 0.0 Etot = 7.6919 EKtot = 7.3905 EPtot = 0.3014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3758 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6772 EAMBER (non-restraint) = -0.3758 ------------------------------------------------------------------------------ NSTEP = 424 TIME(PS) = 0.424 TEMP(K) = 1204.06 PRESS = 0.0 Etot = 7.4829 EKtot = 7.1781 EPtot = 0.3048 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3753 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6800 EAMBER (non-restraint) = -0.3753 ------------------------------------------------------------------------------ NSTEP = 425 TIME(PS) = 0.425 TEMP(K) = 1165.27 PRESS = 0.0 Etot = 7.2547 EKtot = 6.9468 EPtot = 0.3078 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3748 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6826 EAMBER (non-restraint) = -0.3748 ------------------------------------------------------------------------------ NSTEP = 426 TIME(PS) = 0.426 TEMP(K) = 1165.57 PRESS = 0.0 Etot = 7.2595 EKtot = 6.9486 EPtot = 0.3109 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6852 EAMBER (non-restraint) = -0.3743 ------------------------------------------------------------------------------ NSTEP = 427 TIME(PS) = 0.427 TEMP(K) = 1184.80 PRESS = 0.0 Etot = 7.3772 EKtot = 7.0633 EPtot = 0.3139 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3738 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6877 EAMBER (non-restraint) = -0.3738 ------------------------------------------------------------------------------ NSTEP = 428 TIME(PS) = 0.428 TEMP(K) = 1195.89 PRESS = 0.0 Etot = 7.4463 EKtot = 7.1294 EPtot = 0.3169 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3733 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6902 EAMBER (non-restraint) = -0.3733 ------------------------------------------------------------------------------ NSTEP = 429 TIME(PS) = 0.429 TEMP(K) = 1192.69 PRESS = 0.0 Etot = 7.4302 EKtot = 7.1103 EPtot = 0.3199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3729 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6927 EAMBER (non-restraint) = -0.3729 ------------------------------------------------------------------------------ NSTEP = 430 TIME(PS) = 0.430 TEMP(K) = 1179.83 PRESS = 0.0 Etot = 7.3565 EKtot = 7.0336 EPtot = 0.3229 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3724 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6953 EAMBER (non-restraint) = -0.3724 ------------------------------------------------------------------------------ NSTEP = 431 TIME(PS) = 0.431 TEMP(K) = 1158.67 PRESS = 0.0 Etot = 7.2332 EKtot = 6.9075 EPtot = 0.3257 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6976 EAMBER (non-restraint) = -0.3719 ------------------------------------------------------------------------------ NSTEP = 432 TIME(PS) = 0.432 TEMP(K) = 1146.27 PRESS = 0.0 Etot = 7.1620 EKtot = 6.8336 EPtot = 0.3284 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3714 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6998 EAMBER (non-restraint) = -0.3714 ------------------------------------------------------------------------------ NSTEP = 433 TIME(PS) = 0.433 TEMP(K) = 1136.85 PRESS = 0.0 Etot = 7.1083 EKtot = 6.7774 EPtot = 0.3309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3709 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7019 EAMBER (non-restraint) = -0.3709 ------------------------------------------------------------------------------ NSTEP = 434 TIME(PS) = 0.434 TEMP(K) = 1136.67 PRESS = 0.0 Etot = 7.1097 EKtot = 6.7764 EPtot = 0.3333 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3705 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7038 EAMBER (non-restraint) = -0.3705 ------------------------------------------------------------------------------ NSTEP = 435 TIME(PS) = 0.435 TEMP(K) = 1164.40 PRESS = 0.0 Etot = 7.2777 EKtot = 6.9417 EPtot = 0.3360 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3699 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7060 EAMBER (non-restraint) = -0.3699 ------------------------------------------------------------------------------ NSTEP = 436 TIME(PS) = 0.436 TEMP(K) = 1181.05 PRESS = 0.0 Etot = 7.3798 EKtot = 7.0409 EPtot = 0.3388 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3694 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7082 EAMBER (non-restraint) = -0.3694 ------------------------------------------------------------------------------ NSTEP = 437 TIME(PS) = 0.437 TEMP(K) = 1167.67 PRESS = 0.0 Etot = 7.3029 EKtot = 6.9612 EPtot = 0.3417 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7106 EAMBER (non-restraint) = -0.3688 ------------------------------------------------------------------------------ NSTEP = 438 TIME(PS) = 0.438 TEMP(K) = 1134.64 PRESS = 0.0 Etot = 7.1089 EKtot = 6.7642 EPtot = 0.3446 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3683 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7129 EAMBER (non-restraint) = -0.3683 ------------------------------------------------------------------------------ NSTEP = 439 TIME(PS) = 0.439 TEMP(K) = 1128.34 PRESS = 0.0 Etot = 7.0742 EKtot = 6.7267 EPtot = 0.3475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3677 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7152 EAMBER (non-restraint) = -0.3677 ------------------------------------------------------------------------------ NSTEP = 440 TIME(PS) = 0.440 TEMP(K) = 1167.84 PRESS = 0.0 Etot = 7.3126 EKtot = 6.9622 EPtot = 0.3505 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3671 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7176 EAMBER (non-restraint) = -0.3671 ------------------------------------------------------------------------------ NSTEP = 441 TIME(PS) = 0.441 TEMP(K) = 1189.52 PRESS = 0.0 Etot = 7.4450 EKtot = 7.0914 EPtot = 0.3536 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3665 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7201 EAMBER (non-restraint) = -0.3665 ------------------------------------------------------------------------------ NSTEP = 442 TIME(PS) = 0.442 TEMP(K) = 1160.15 PRESS = 0.0 Etot = 7.2729 EKtot = 6.9163 EPtot = 0.3565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3659 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7224 EAMBER (non-restraint) = -0.3659 ------------------------------------------------------------------------------ NSTEP = 443 TIME(PS) = 0.443 TEMP(K) = 1133.89 PRESS = 0.0 Etot = 7.1193 EKtot = 6.7598 EPtot = 0.3595 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3653 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7248 EAMBER (non-restraint) = -0.3653 ------------------------------------------------------------------------------ NSTEP = 444 TIME(PS) = 0.444 TEMP(K) = 1143.88 PRESS = 0.0 Etot = 7.1818 EKtot = 6.8193 EPtot = 0.3625 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3647 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7272 EAMBER (non-restraint) = -0.3647 ------------------------------------------------------------------------------ NSTEP = 445 TIME(PS) = 0.445 TEMP(K) = 1176.89 PRESS = 0.0 Etot = 7.3818 EKtot = 7.0161 EPtot = 0.3657 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3641 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7298 EAMBER (non-restraint) = -0.3641 ------------------------------------------------------------------------------ NSTEP = 446 TIME(PS) = 0.446 TEMP(K) = 1181.98 PRESS = 0.0 Etot = 7.4153 EKtot = 7.0464 EPtot = 0.3689 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3634 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7324 EAMBER (non-restraint) = -0.3634 ------------------------------------------------------------------------------ NSTEP = 447 TIME(PS) = 0.447 TEMP(K) = 1173.99 PRESS = 0.0 Etot = 7.3710 EKtot = 6.9988 EPtot = 0.3722 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3628 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7350 EAMBER (non-restraint) = -0.3628 ------------------------------------------------------------------------------ NSTEP = 448 TIME(PS) = 0.448 TEMP(K) = 1202.33 PRESS = 0.0 Etot = 7.5431 EKtot = 7.1678 EPtot = 0.3753 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3622 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7376 EAMBER (non-restraint) = -0.3622 ------------------------------------------------------------------------------ NSTEP = 449 TIME(PS) = 0.449 TEMP(K) = 1220.15 PRESS = 0.0 Etot = 7.6524 EKtot = 7.2740 EPtot = 0.3784 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3616 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7399 EAMBER (non-restraint) = -0.3616 ------------------------------------------------------------------------------ NSTEP = 450 TIME(PS) = 0.450 TEMP(K) = 1209.15 PRESS = 0.0 Etot = 7.5899 EKtot = 7.2084 EPtot = 0.3814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3609 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7423 EAMBER (non-restraint) = -0.3609 ------------------------------------------------------------------------------ NSTEP = 451 TIME(PS) = 0.451 TEMP(K) = 1211.34 PRESS = 0.0 Etot = 7.6060 EKtot = 7.2215 EPtot = 0.3845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3603 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7448 EAMBER (non-restraint) = -0.3603 ------------------------------------------------------------------------------ NSTEP = 452 TIME(PS) = 0.452 TEMP(K) = 1215.72 PRESS = 0.0 Etot = 7.6353 EKtot = 7.2476 EPtot = 0.3878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3596 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7473 EAMBER (non-restraint) = -0.3596 ------------------------------------------------------------------------------ NSTEP = 453 TIME(PS) = 0.453 TEMP(K) = 1227.05 PRESS = 0.0 Etot = 7.7062 EKtot = 7.3152 EPtot = 0.3911 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7499 EAMBER (non-restraint) = -0.3588 ------------------------------------------------------------------------------ NSTEP = 454 TIME(PS) = 0.454 TEMP(K) = 1255.40 PRESS = 0.0 Etot = 7.8786 EKtot = 7.4842 EPtot = 0.3944 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3581 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7525 EAMBER (non-restraint) = -0.3581 ------------------------------------------------------------------------------ NSTEP = 455 TIME(PS) = 0.455 TEMP(K) = 1248.25 PRESS = 0.0 Etot = 7.8393 EKtot = 7.4415 EPtot = 0.3978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3574 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7552 EAMBER (non-restraint) = -0.3574 ------------------------------------------------------------------------------ NSTEP = 456 TIME(PS) = 0.456 TEMP(K) = 1220.55 PRESS = 0.0 Etot = 7.6776 EKtot = 7.2764 EPtot = 0.4012 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3566 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7578 EAMBER (non-restraint) = -0.3566 ------------------------------------------------------------------------------ NSTEP = 457 TIME(PS) = 0.457 TEMP(K) = 1211.25 PRESS = 0.0 Etot = 7.6255 EKtot = 7.2209 EPtot = 0.4045 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3559 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7604 EAMBER (non-restraint) = -0.3559 ------------------------------------------------------------------------------ NSTEP = 458 TIME(PS) = 0.458 TEMP(K) = 1196.88 PRESS = 0.0 Etot = 7.5431 EKtot = 7.1353 EPtot = 0.4078 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3552 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7630 EAMBER (non-restraint) = -0.3552 ------------------------------------------------------------------------------ NSTEP = 459 TIME(PS) = 0.459 TEMP(K) = 1206.58 PRESS = 0.0 Etot = 7.6041 EKtot = 7.1931 EPtot = 0.4110 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3546 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7655 EAMBER (non-restraint) = -0.3546 ------------------------------------------------------------------------------ NSTEP = 460 TIME(PS) = 0.460 TEMP(K) = 1211.14 PRESS = 0.0 Etot = 7.6345 EKtot = 7.2203 EPtot = 0.4142 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3539 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7681 EAMBER (non-restraint) = -0.3539 ------------------------------------------------------------------------------ NSTEP = 461 TIME(PS) = 0.461 TEMP(K) = 1174.40 PRESS = 0.0 Etot = 7.4187 EKtot = 7.0013 EPtot = 0.4174 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3532 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7706 EAMBER (non-restraint) = -0.3532 ------------------------------------------------------------------------------ NSTEP = 462 TIME(PS) = 0.462 TEMP(K) = 1158.37 PRESS = 0.0 Etot = 7.3263 EKtot = 6.9057 EPtot = 0.4206 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3525 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7731 EAMBER (non-restraint) = -0.3525 ------------------------------------------------------------------------------ NSTEP = 463 TIME(PS) = 0.463 TEMP(K) = 1156.04 PRESS = 0.0 Etot = 7.3155 EKtot = 6.8918 EPtot = 0.4237 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3518 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7755 EAMBER (non-restraint) = -0.3518 ------------------------------------------------------------------------------ NSTEP = 464 TIME(PS) = 0.464 TEMP(K) = 1155.88 PRESS = 0.0 Etot = 7.3178 EKtot = 6.8909 EPtot = 0.4269 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3511 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7781 EAMBER (non-restraint) = -0.3511 ------------------------------------------------------------------------------ NSTEP = 465 TIME(PS) = 0.465 TEMP(K) = 1165.68 PRESS = 0.0 Etot = 7.3795 EKtot = 6.9493 EPtot = 0.4303 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3504 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7807 EAMBER (non-restraint) = -0.3504 ------------------------------------------------------------------------------ NSTEP = 466 TIME(PS) = 0.466 TEMP(K) = 1162.53 PRESS = 0.0 Etot = 7.3641 EKtot = 6.9305 EPtot = 0.4336 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3498 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7834 EAMBER (non-restraint) = -0.3498 ------------------------------------------------------------------------------ NSTEP = 467 TIME(PS) = 0.467 TEMP(K) = 1171.22 PRESS = 0.0 Etot = 7.4191 EKtot = 6.9823 EPtot = 0.4368 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7859 EAMBER (non-restraint) = -0.3491 ------------------------------------------------------------------------------ NSTEP = 468 TIME(PS) = 0.468 TEMP(K) = 1162.97 PRESS = 0.0 Etot = 7.3732 EKtot = 6.9331 EPtot = 0.4401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3484 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7885 EAMBER (non-restraint) = -0.3484 ------------------------------------------------------------------------------ NSTEP = 469 TIME(PS) = 0.469 TEMP(K) = 1150.67 PRESS = 0.0 Etot = 7.3030 EKtot = 6.8598 EPtot = 0.4432 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7910 EAMBER (non-restraint) = -0.3478 ------------------------------------------------------------------------------ NSTEP = 470 TIME(PS) = 0.470 TEMP(K) = 1145.51 PRESS = 0.0 Etot = 7.2755 EKtot = 6.8291 EPtot = 0.4464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3471 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7935 EAMBER (non-restraint) = -0.3471 ------------------------------------------------------------------------------ NSTEP = 471 TIME(PS) = 0.471 TEMP(K) = 1152.34 PRESS = 0.0 Etot = 7.3194 EKtot = 6.8698 EPtot = 0.4496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3465 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7961 EAMBER (non-restraint) = -0.3465 ------------------------------------------------------------------------------ NSTEP = 472 TIME(PS) = 0.472 TEMP(K) = 1178.44 PRESS = 0.0 Etot = 7.4782 EKtot = 7.0254 EPtot = 0.4528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3459 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7987 EAMBER (non-restraint) = -0.3459 ------------------------------------------------------------------------------ NSTEP = 473 TIME(PS) = 0.473 TEMP(K) = 1149.38 PRESS = 0.0 Etot = 7.3082 EKtot = 6.8521 EPtot = 0.4561 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8013 EAMBER (non-restraint) = -0.3452 ------------------------------------------------------------------------------ NSTEP = 474 TIME(PS) = 0.474 TEMP(K) = 1119.26 PRESS = 0.0 Etot = 7.1317 EKtot = 6.6726 EPtot = 0.4591 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3446 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8037 EAMBER (non-restraint) = -0.3446 ------------------------------------------------------------------------------ NSTEP = 475 TIME(PS) = 0.475 TEMP(K) = 1125.74 PRESS = 0.0 Etot = 7.1733 EKtot = 6.7112 EPtot = 0.4622 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3440 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8061 EAMBER (non-restraint) = -0.3440 ------------------------------------------------------------------------------ NSTEP = 476 TIME(PS) = 0.476 TEMP(K) = 1135.70 PRESS = 0.0 Etot = 7.2359 EKtot = 6.7706 EPtot = 0.4654 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3433 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8087 EAMBER (non-restraint) = -0.3433 ------------------------------------------------------------------------------ NSTEP = 477 TIME(PS) = 0.477 TEMP(K) = 1123.80 PRESS = 0.0 Etot = 7.1681 EKtot = 6.6996 EPtot = 0.4685 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3427 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8112 EAMBER (non-restraint) = -0.3427 ------------------------------------------------------------------------------ NSTEP = 478 TIME(PS) = 0.478 TEMP(K) = 1112.12 PRESS = 0.0 Etot = 7.1017 EKtot = 6.6300 EPtot = 0.4717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3420 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8137 EAMBER (non-restraint) = -0.3420 ------------------------------------------------------------------------------ NSTEP = 479 TIME(PS) = 0.479 TEMP(K) = 1118.02 PRESS = 0.0 Etot = 7.1401 EKtot = 6.6651 EPtot = 0.4749 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3413 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8162 EAMBER (non-restraint) = -0.3413 ------------------------------------------------------------------------------ NSTEP = 480 TIME(PS) = 0.480 TEMP(K) = 1121.83 PRESS = 0.0 Etot = 7.1661 EKtot = 6.6879 EPtot = 0.4782 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8188 EAMBER (non-restraint) = -0.3406 ------------------------------------------------------------------------------ NSTEP = 481 TIME(PS) = 0.481 TEMP(K) = 1110.40 PRESS = 0.0 Etot = 7.1014 EKtot = 6.6197 EPtot = 0.4816 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8215 EAMBER (non-restraint) = -0.3399 ------------------------------------------------------------------------------ NSTEP = 482 TIME(PS) = 0.482 TEMP(K) = 1085.12 PRESS = 0.0 Etot = 6.9540 EKtot = 6.4690 EPtot = 0.4850 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3392 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8242 EAMBER (non-restraint) = -0.3392 ------------------------------------------------------------------------------ NSTEP = 483 TIME(PS) = 0.483 TEMP(K) = 1072.63 PRESS = 0.0 Etot = 6.8827 EKtot = 6.3946 EPtot = 0.4882 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3385 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8267 EAMBER (non-restraint) = -0.3385 ------------------------------------------------------------------------------ NSTEP = 484 TIME(PS) = 0.484 TEMP(K) = 1071.42 PRESS = 0.0 Etot = 6.8787 EKtot = 6.3873 EPtot = 0.4914 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3379 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8292 EAMBER (non-restraint) = -0.3379 ------------------------------------------------------------------------------ NSTEP = 485 TIME(PS) = 0.485 TEMP(K) = 1075.72 PRESS = 0.0 Etot = 6.9076 EKtot = 6.4130 EPtot = 0.4946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8318 EAMBER (non-restraint) = -0.3372 ------------------------------------------------------------------------------ NSTEP = 486 TIME(PS) = 0.486 TEMP(K) = 1065.72 PRESS = 0.0 Etot = 6.8515 EKtot = 6.3534 EPtot = 0.4981 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8346 EAMBER (non-restraint) = -0.3366 ------------------------------------------------------------------------------ NSTEP = 487 TIME(PS) = 0.487 TEMP(K) = 1040.24 PRESS = 0.0 Etot = 6.7030 EKtot = 6.2015 EPtot = 0.5015 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8374 EAMBER (non-restraint) = -0.3359 ------------------------------------------------------------------------------ NSTEP = 488 TIME(PS) = 0.488 TEMP(K) = 1020.57 PRESS = 0.0 Etot = 6.5892 EKtot = 6.0842 EPtot = 0.5051 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8402 EAMBER (non-restraint) = -0.3352 ------------------------------------------------------------------------------ NSTEP = 489 TIME(PS) = 0.489 TEMP(K) = 1023.97 PRESS = 0.0 Etot = 6.6130 EKtot = 6.1045 EPtot = 0.5085 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8431 EAMBER (non-restraint) = -0.3345 ------------------------------------------------------------------------------ NSTEP = 490 TIME(PS) = 0.490 TEMP(K) = 1031.26 PRESS = 0.0 Etot = 6.6599 EKtot = 6.1480 EPtot = 0.5119 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8458 EAMBER (non-restraint) = -0.3339 ------------------------------------------------------------------------------ NSTEP = 491 TIME(PS) = 0.491 TEMP(K) = 1047.79 PRESS = 0.0 Etot = 6.7617 EKtot = 6.2465 EPtot = 0.5152 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3332 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8484 EAMBER (non-restraint) = -0.3332 ------------------------------------------------------------------------------ NSTEP = 492 TIME(PS) = 0.492 TEMP(K) = 1075.09 PRESS = 0.0 Etot = 6.9277 EKtot = 6.4092 EPtot = 0.5185 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3325 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8510 EAMBER (non-restraint) = -0.3325 ------------------------------------------------------------------------------ NSTEP = 493 TIME(PS) = 0.493 TEMP(K) = 1087.96 PRESS = 0.0 Etot = 7.0078 EKtot = 6.4860 EPtot = 0.5218 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8537 EAMBER (non-restraint) = -0.3318 ------------------------------------------------------------------------------ NSTEP = 494 TIME(PS) = 0.494 TEMP(K) = 1089.72 PRESS = 0.0 Etot = 7.0215 EKtot = 6.4964 EPtot = 0.5251 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3312 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8563 EAMBER (non-restraint) = -0.3312 ------------------------------------------------------------------------------ NSTEP = 495 TIME(PS) = 0.495 TEMP(K) = 1073.15 PRESS = 0.0 Etot = 6.9261 EKtot = 6.3976 EPtot = 0.5285 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3305 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8590 EAMBER (non-restraint) = -0.3305 ------------------------------------------------------------------------------ NSTEP = 496 TIME(PS) = 0.496 TEMP(K) = 1068.39 PRESS = 0.0 Etot = 6.9012 EKtot = 6.3693 EPtot = 0.5319 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8617 EAMBER (non-restraint) = -0.3299 ------------------------------------------------------------------------------ NSTEP = 497 TIME(PS) = 0.497 TEMP(K) = 1060.09 PRESS = 0.0 Etot = 6.8552 EKtot = 6.3198 EPtot = 0.5354 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8645 EAMBER (non-restraint) = -0.3292 ------------------------------------------------------------------------------ NSTEP = 498 TIME(PS) = 0.498 TEMP(K) = 1027.40 PRESS = 0.0 Etot = 6.6638 EKtot = 6.1250 EPtot = 0.5389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8673 EAMBER (non-restraint) = -0.3285 ------------------------------------------------------------------------------ NSTEP = 499 TIME(PS) = 0.499 TEMP(K) = 1022.79 PRESS = 0.0 Etot = 6.6398 EKtot = 6.0974 EPtot = 0.5423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8701 EAMBER (non-restraint) = -0.3278 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 1024.94 PRESS = 0.0 Etot = 6.6561 EKtot = 6.1103 EPtot = 0.5458 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8729 EAMBER (non-restraint) = -0.3271 ------------------------------------------------------------------------------ NSTEP = 501 TIME(PS) = 0.501 TEMP(K) = 989.87 PRESS = 0.0 Etot = 6.4505 EKtot = 5.9012 EPtot = 0.5494 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3264 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8758 EAMBER (non-restraint) = -0.3264 ------------------------------------------------------------------------------ NSTEP = 502 TIME(PS) = 0.502 TEMP(K) = 959.75 PRESS = 0.0 Etot = 6.2745 EKtot = 5.7216 EPtot = 0.5529 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8786 EAMBER (non-restraint) = -0.3257 ------------------------------------------------------------------------------ NSTEP = 503 TIME(PS) = 0.503 TEMP(K) = 954.65 PRESS = 0.0 Etot = 6.2475 EKtot = 5.6912 EPtot = 0.5562 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8813 EAMBER (non-restraint) = -0.3250 ------------------------------------------------------------------------------ NSTEP = 504 TIME(PS) = 0.504 TEMP(K) = 958.75 PRESS = 0.0 Etot = 6.2753 EKtot = 5.7156 EPtot = 0.5597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3243 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8840 EAMBER (non-restraint) = -0.3243 ------------------------------------------------------------------------------ NSTEP = 505 TIME(PS) = 0.505 TEMP(K) = 944.53 PRESS = 0.0 Etot = 6.1940 EKtot = 5.6309 EPtot = 0.5631 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8867 EAMBER (non-restraint) = -0.3236 ------------------------------------------------------------------------------ NSTEP = 506 TIME(PS) = 0.506 TEMP(K) = 946.60 PRESS = 0.0 Etot = 6.2098 EKtot = 5.6432 EPtot = 0.5666 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8895 EAMBER (non-restraint) = -0.3229 ------------------------------------------------------------------------------ NSTEP = 507 TIME(PS) = 0.507 TEMP(K) = 964.21 PRESS = 0.0 Etot = 6.3183 EKtot = 5.7482 EPtot = 0.5701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8923 EAMBER (non-restraint) = -0.3222 ------------------------------------------------------------------------------ NSTEP = 508 TIME(PS) = 0.508 TEMP(K) = 979.72 PRESS = 0.0 Etot = 6.4145 EKtot = 5.8407 EPtot = 0.5738 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3214 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8952 EAMBER (non-restraint) = -0.3214 ------------------------------------------------------------------------------ NSTEP = 509 TIME(PS) = 0.509 TEMP(K) = 979.67 PRESS = 0.0 Etot = 6.4181 EKtot = 5.8404 EPtot = 0.5777 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3206 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8983 EAMBER (non-restraint) = -0.3206 ------------------------------------------------------------------------------ NSTEP = 510 TIME(PS) = 0.510 TEMP(K) = 946.35 PRESS = 0.0 Etot = 6.2234 EKtot = 5.6417 EPtot = 0.5817 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3198 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9015 EAMBER (non-restraint) = -0.3198 ------------------------------------------------------------------------------ NSTEP = 511 TIME(PS) = 0.511 TEMP(K) = 930.33 PRESS = 0.0 Etot = 6.1319 EKtot = 5.5462 EPtot = 0.5857 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3190 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9047 EAMBER (non-restraint) = -0.3190 ------------------------------------------------------------------------------ NSTEP = 512 TIME(PS) = 0.512 TEMP(K) = 923.63 PRESS = 0.0 Etot = 6.0958 EKtot = 5.5063 EPtot = 0.5895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3182 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9077 EAMBER (non-restraint) = -0.3182 ------------------------------------------------------------------------------ NSTEP = 513 TIME(PS) = 0.513 TEMP(K) = 929.84 PRESS = 0.0 Etot = 6.1367 EKtot = 5.5433 EPtot = 0.5934 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3174 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9108 EAMBER (non-restraint) = -0.3174 ------------------------------------------------------------------------------ NSTEP = 514 TIME(PS) = 0.514 TEMP(K) = 957.84 PRESS = 0.0 Etot = 6.3078 EKtot = 5.7102 EPtot = 0.5976 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3165 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9141 EAMBER (non-restraint) = -0.3165 ------------------------------------------------------------------------------ NSTEP = 515 TIME(PS) = 0.515 TEMP(K) = 960.77 PRESS = 0.0 Etot = 6.3296 EKtot = 5.7277 EPtot = 0.6019 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9175 EAMBER (non-restraint) = -0.3156 ------------------------------------------------------------------------------ NSTEP = 516 TIME(PS) = 0.516 TEMP(K) = 945.54 PRESS = 0.0 Etot = 6.2430 EKtot = 5.6369 EPtot = 0.6061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3148 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9209 EAMBER (non-restraint) = -0.3148 ------------------------------------------------------------------------------ NSTEP = 517 TIME(PS) = 0.517 TEMP(K) = 932.42 PRESS = 0.0 Etot = 6.1691 EKtot = 5.5587 EPtot = 0.6104 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3140 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9243 EAMBER (non-restraint) = -0.3140 ------------------------------------------------------------------------------ NSTEP = 518 TIME(PS) = 0.518 TEMP(K) = 938.98 PRESS = 0.0 Etot = 6.2125 EKtot = 5.5978 EPtot = 0.6147 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3131 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9278 EAMBER (non-restraint) = -0.3131 ------------------------------------------------------------------------------ NSTEP = 519 TIME(PS) = 0.519 TEMP(K) = 958.89 PRESS = 0.0 Etot = 6.3356 EKtot = 5.7165 EPtot = 0.6191 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3123 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9314 EAMBER (non-restraint) = -0.3123 ------------------------------------------------------------------------------ NSTEP = 520 TIME(PS) = 0.520 TEMP(K) = 960.70 PRESS = 0.0 Etot = 6.3509 EKtot = 5.7273 EPtot = 0.6236 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3115 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9350 EAMBER (non-restraint) = -0.3115 ------------------------------------------------------------------------------ NSTEP = 521 TIME(PS) = 0.521 TEMP(K) = 962.50 PRESS = 0.0 Etot = 6.3659 EKtot = 5.7380 EPtot = 0.6279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3106 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9385 EAMBER (non-restraint) = -0.3106 ------------------------------------------------------------------------------ NSTEP = 522 TIME(PS) = 0.522 TEMP(K) = 957.06 PRESS = 0.0 Etot = 6.3377 EKtot = 5.7056 EPtot = 0.6321 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3098 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9419 EAMBER (non-restraint) = -0.3098 ------------------------------------------------------------------------------ NSTEP = 523 TIME(PS) = 0.523 TEMP(K) = 937.33 PRESS = 0.0 Etot = 6.2243 EKtot = 5.5879 EPtot = 0.6364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3089 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9453 EAMBER (non-restraint) = -0.3089 ------------------------------------------------------------------------------ NSTEP = 524 TIME(PS) = 0.524 TEMP(K) = 913.28 PRESS = 0.0 Etot = 6.0852 EKtot = 5.4446 EPtot = 0.6406 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3081 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9487 EAMBER (non-restraint) = -0.3081 ------------------------------------------------------------------------------ NSTEP = 525 TIME(PS) = 0.525 TEMP(K) = 909.03 PRESS = 0.0 Etot = 6.0640 EKtot = 5.4193 EPtot = 0.6447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9520 EAMBER (non-restraint) = -0.3073 ------------------------------------------------------------------------------ NSTEP = 526 TIME(PS) = 0.526 TEMP(K) = 925.00 PRESS = 0.0 Etot = 6.1633 EKtot = 5.5145 EPtot = 0.6489 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9553 EAMBER (non-restraint) = -0.3065 ------------------------------------------------------------------------------ NSTEP = 527 TIME(PS) = 0.527 TEMP(K) = 915.07 PRESS = 0.0 Etot = 6.1083 EKtot = 5.4553 EPtot = 0.6531 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3057 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9587 EAMBER (non-restraint) = -0.3057 ------------------------------------------------------------------------------ NSTEP = 528 TIME(PS) = 0.528 TEMP(K) = 869.69 PRESS = 0.0 Etot = 5.8420 EKtot = 5.1847 EPtot = 0.6573 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3049 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9621 EAMBER (non-restraint) = -0.3049 ------------------------------------------------------------------------------ NSTEP = 529 TIME(PS) = 0.529 TEMP(K) = 831.99 PRESS = 0.0 Etot = 5.6213 EKtot = 4.9600 EPtot = 0.6614 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3041 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9655 EAMBER (non-restraint) = -0.3041 ------------------------------------------------------------------------------ NSTEP = 530 TIME(PS) = 0.530 TEMP(K) = 823.19 PRESS = 0.0 Etot = 5.5727 EKtot = 4.9075 EPtot = 0.6652 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3034 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9687 EAMBER (non-restraint) = -0.3034 ------------------------------------------------------------------------------ NSTEP = 531 TIME(PS) = 0.531 TEMP(K) = 820.91 PRESS = 0.0 Etot = 5.5630 EKtot = 4.8939 EPtot = 0.6691 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3028 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9719 EAMBER (non-restraint) = -0.3028 ------------------------------------------------------------------------------ NSTEP = 532 TIME(PS) = 0.532 TEMP(K) = 821.72 PRESS = 0.0 Etot = 5.5717 EKtot = 4.8988 EPtot = 0.6729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3021 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9750 EAMBER (non-restraint) = -0.3021 ------------------------------------------------------------------------------ NSTEP = 533 TIME(PS) = 0.533 TEMP(K) = 803.00 PRESS = 0.0 Etot = 5.4638 EKtot = 4.7872 EPtot = 0.6767 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3015 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9781 EAMBER (non-restraint) = -0.3015 ------------------------------------------------------------------------------ NSTEP = 534 TIME(PS) = 0.534 TEMP(K) = 802.06 PRESS = 0.0 Etot = 5.4620 EKtot = 4.7816 EPtot = 0.6804 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3008 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9813 EAMBER (non-restraint) = -0.3008 ------------------------------------------------------------------------------ NSTEP = 535 TIME(PS) = 0.535 TEMP(K) = 813.74 PRESS = 0.0 Etot = 5.5355 EKtot = 4.8512 EPtot = 0.6843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3002 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9845 EAMBER (non-restraint) = -0.3002 ------------------------------------------------------------------------------ NSTEP = 536 TIME(PS) = 0.536 TEMP(K) = 803.98 PRESS = 0.0 Etot = 5.4809 EKtot = 4.7930 EPtot = 0.6879 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9876 EAMBER (non-restraint) = -0.2996 ------------------------------------------------------------------------------ NSTEP = 537 TIME(PS) = 0.537 TEMP(K) = 804.80 PRESS = 0.0 Etot = 5.4894 EKtot = 4.7979 EPtot = 0.6915 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2990 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9905 EAMBER (non-restraint) = -0.2990 ------------------------------------------------------------------------------ NSTEP = 538 TIME(PS) = 0.538 TEMP(K) = 793.46 PRESS = 0.0 Etot = 5.4254 EKtot = 4.7303 EPtot = 0.6951 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2985 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9936 EAMBER (non-restraint) = -0.2985 ------------------------------------------------------------------------------ NSTEP = 539 TIME(PS) = 0.539 TEMP(K) = 761.18 PRESS = 0.0 Etot = 5.2363 EKtot = 4.5379 EPtot = 0.6985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9964 EAMBER (non-restraint) = -0.2979 ------------------------------------------------------------------------------ NSTEP = 540 TIME(PS) = 0.540 TEMP(K) = 720.20 PRESS = 0.0 Etot = 4.9952 EKtot = 4.2935 EPtot = 0.7017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9991 EAMBER (non-restraint) = -0.2973 ------------------------------------------------------------------------------ NSTEP = 541 TIME(PS) = 0.541 TEMP(K) = 719.28 PRESS = 0.0 Etot = 4.9930 EKtot = 4.2880 EPtot = 0.7050 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0018 EAMBER (non-restraint) = -0.2968 ------------------------------------------------------------------------------ NSTEP = 542 TIME(PS) = 0.542 TEMP(K) = 731.40 PRESS = 0.0 Etot = 5.0686 EKtot = 4.3603 EPtot = 0.7084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2963 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0046 EAMBER (non-restraint) = -0.2963 ------------------------------------------------------------------------------ NSTEP = 543 TIME(PS) = 0.543 TEMP(K) = 688.79 PRESS = 0.0 Etot = 4.8178 EKtot = 4.1063 EPtot = 0.7116 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2957 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0073 EAMBER (non-restraint) = -0.2957 ------------------------------------------------------------------------------ NSTEP = 544 TIME(PS) = 0.544 TEMP(K) = 658.41 PRESS = 0.0 Etot = 4.6398 EKtot = 3.9252 EPtot = 0.7146 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2952 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0098 EAMBER (non-restraint) = -0.2952 ------------------------------------------------------------------------------ NSTEP = 545 TIME(PS) = 0.545 TEMP(K) = 654.59 PRESS = 0.0 Etot = 4.6201 EKtot = 3.9024 EPtot = 0.7177 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2947 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0124 EAMBER (non-restraint) = -0.2947 ------------------------------------------------------------------------------ NSTEP = 546 TIME(PS) = 0.546 TEMP(K) = 657.10 PRESS = 0.0 Etot = 4.6381 EKtot = 3.9173 EPtot = 0.7207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2942 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0149 EAMBER (non-restraint) = -0.2942 ------------------------------------------------------------------------------ NSTEP = 547 TIME(PS) = 0.547 TEMP(K) = 653.81 PRESS = 0.0 Etot = 4.6220 EKtot = 3.8978 EPtot = 0.7242 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2936 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0178 EAMBER (non-restraint) = -0.2936 ------------------------------------------------------------------------------ NSTEP = 548 TIME(PS) = 0.548 TEMP(K) = 650.12 PRESS = 0.0 Etot = 4.6032 EKtot = 3.8757 EPtot = 0.7274 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0205 EAMBER (non-restraint) = -0.2931 ------------------------------------------------------------------------------ NSTEP = 549 TIME(PS) = 0.549 TEMP(K) = 653.17 PRESS = 0.0 Etot = 4.6247 EKtot = 3.8939 EPtot = 0.7307 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2926 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0233 EAMBER (non-restraint) = -0.2926 ------------------------------------------------------------------------------ NSTEP = 550 TIME(PS) = 0.550 TEMP(K) = 649.50 PRESS = 0.0 Etot = 4.6060 EKtot = 3.8720 EPtot = 0.7339 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2921 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0260 EAMBER (non-restraint) = -0.2921 ------------------------------------------------------------------------------ NSTEP = 551 TIME(PS) = 0.551 TEMP(K) = 649.59 PRESS = 0.0 Etot = 4.6099 EKtot = 3.8726 EPtot = 0.7373 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2915 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0288 EAMBER (non-restraint) = -0.2915 ------------------------------------------------------------------------------ NSTEP = 552 TIME(PS) = 0.552 TEMP(K) = 645.13 PRESS = 0.0 Etot = 4.5868 EKtot = 3.8460 EPtot = 0.7408 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2910 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0318 EAMBER (non-restraint) = -0.2910 ------------------------------------------------------------------------------ NSTEP = 553 TIME(PS) = 0.553 TEMP(K) = 633.80 PRESS = 0.0 Etot = 4.5228 EKtot = 3.7785 EPtot = 0.7443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2904 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0347 EAMBER (non-restraint) = -0.2904 ------------------------------------------------------------------------------ NSTEP = 554 TIME(PS) = 0.554 TEMP(K) = 615.82 PRESS = 0.0 Etot = 4.4188 EKtot = 3.6713 EPtot = 0.7476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2899 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0374 EAMBER (non-restraint) = -0.2899 ------------------------------------------------------------------------------ NSTEP = 555 TIME(PS) = 0.555 TEMP(K) = 614.12 PRESS = 0.0 Etot = 4.4119 EKtot = 3.6611 EPtot = 0.7508 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2893 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0401 EAMBER (non-restraint) = -0.2893 ------------------------------------------------------------------------------ NSTEP = 556 TIME(PS) = 0.556 TEMP(K) = 631.87 PRESS = 0.0 Etot = 4.5211 EKtot = 3.7670 EPtot = 0.7542 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2888 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0429 EAMBER (non-restraint) = -0.2888 ------------------------------------------------------------------------------ NSTEP = 557 TIME(PS) = 0.557 TEMP(K) = 643.27 PRESS = 0.0 Etot = 4.5924 EKtot = 3.8349 EPtot = 0.7575 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2882 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0457 EAMBER (non-restraint) = -0.2882 ------------------------------------------------------------------------------ NSTEP = 558 TIME(PS) = 0.558 TEMP(K) = 633.29 PRESS = 0.0 Etot = 4.5361 EKtot = 3.7754 EPtot = 0.7607 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2877 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0484 EAMBER (non-restraint) = -0.2877 ------------------------------------------------------------------------------ NSTEP = 559 TIME(PS) = 0.559 TEMP(K) = 609.74 PRESS = 0.0 Etot = 4.3989 EKtot = 3.6350 EPtot = 0.7639 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2871 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0510 EAMBER (non-restraint) = -0.2871 ------------------------------------------------------------------------------ NSTEP = 560 TIME(PS) = 0.560 TEMP(K) = 601.97 PRESS = 0.0 Etot = 4.3556 EKtot = 3.5887 EPtot = 0.7669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2866 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0535 EAMBER (non-restraint) = -0.2866 ------------------------------------------------------------------------------ NSTEP = 561 TIME(PS) = 0.561 TEMP(K) = 605.78 PRESS = 0.0 Etot = 4.3813 EKtot = 3.6114 EPtot = 0.7699 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2860 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0559 EAMBER (non-restraint) = -0.2860 ------------------------------------------------------------------------------ NSTEP = 562 TIME(PS) = 0.562 TEMP(K) = 584.20 PRESS = 0.0 Etot = 4.2555 EKtot = 3.4828 EPtot = 0.7728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2855 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0583 EAMBER (non-restraint) = -0.2855 ------------------------------------------------------------------------------ NSTEP = 563 TIME(PS) = 0.563 TEMP(K) = 560.40 PRESS = 0.0 Etot = 4.1165 EKtot = 3.3409 EPtot = 0.7757 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2850 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0606 EAMBER (non-restraint) = -0.2850 ------------------------------------------------------------------------------ NSTEP = 564 TIME(PS) = 0.564 TEMP(K) = 559.96 PRESS = 0.0 Etot = 4.1168 EKtot = 3.3382 EPtot = 0.7785 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2845 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0630 EAMBER (non-restraint) = -0.2845 ------------------------------------------------------------------------------ NSTEP = 565 TIME(PS) = 0.565 TEMP(K) = 571.07 PRESS = 0.0 Etot = 4.1860 EKtot = 3.4045 EPtot = 0.7815 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2839 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0655 EAMBER (non-restraint) = -0.2839 ------------------------------------------------------------------------------ NSTEP = 566 TIME(PS) = 0.566 TEMP(K) = 576.07 PRESS = 0.0 Etot = 4.2188 EKtot = 3.4343 EPtot = 0.7846 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2834 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0680 EAMBER (non-restraint) = -0.2834 ------------------------------------------------------------------------------ NSTEP = 567 TIME(PS) = 0.567 TEMP(K) = 583.57 PRESS = 0.0 Etot = 4.2665 EKtot = 3.4790 EPtot = 0.7875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2829 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0705 EAMBER (non-restraint) = -0.2829 ------------------------------------------------------------------------------ NSTEP = 568 TIME(PS) = 0.568 TEMP(K) = 596.42 PRESS = 0.0 Etot = 4.3463 EKtot = 3.5556 EPtot = 0.7907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2825 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0732 EAMBER (non-restraint) = -0.2825 ------------------------------------------------------------------------------ NSTEP = 569 TIME(PS) = 0.569 TEMP(K) = 600.85 PRESS = 0.0 Etot = 4.3758 EKtot = 3.5820 EPtot = 0.7938 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2820 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0758 EAMBER (non-restraint) = -0.2820 ------------------------------------------------------------------------------ NSTEP = 570 TIME(PS) = 0.570 TEMP(K) = 602.34 PRESS = 0.0 Etot = 4.3880 EKtot = 3.5909 EPtot = 0.7971 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0785 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 571 TIME(PS) = 0.571 TEMP(K) = 601.65 PRESS = 0.0 Etot = 4.3871 EKtot = 3.5868 EPtot = 0.8003 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0813 EAMBER (non-restraint) = -0.2810 ------------------------------------------------------------------------------ NSTEP = 572 TIME(PS) = 0.572 TEMP(K) = 587.72 PRESS = 0.0 Etot = 4.3072 EKtot = 3.5037 EPtot = 0.8035 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2805 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0840 EAMBER (non-restraint) = -0.2805 ------------------------------------------------------------------------------ NSTEP = 573 TIME(PS) = 0.573 TEMP(K) = 559.96 PRESS = 0.0 Etot = 4.1447 EKtot = 3.3382 EPtot = 0.8065 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2801 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0866 EAMBER (non-restraint) = -0.2801 ------------------------------------------------------------------------------ NSTEP = 574 TIME(PS) = 0.574 TEMP(K) = 553.15 PRESS = 0.0 Etot = 4.1071 EKtot = 3.2977 EPtot = 0.8094 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2797 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0891 EAMBER (non-restraint) = -0.2797 ------------------------------------------------------------------------------ NSTEP = 575 TIME(PS) = 0.575 TEMP(K) = 570.61 PRESS = 0.0 Etot = 4.2138 EKtot = 3.4017 EPtot = 0.8121 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0914 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 576 TIME(PS) = 0.576 TEMP(K) = 588.96 PRESS = 0.0 Etot = 4.3258 EKtot = 3.5111 EPtot = 0.8147 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2789 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0936 EAMBER (non-restraint) = -0.2789 ------------------------------------------------------------------------------ NSTEP = 577 TIME(PS) = 0.577 TEMP(K) = 612.48 PRESS = 0.0 Etot = 4.4683 EKtot = 3.6513 EPtot = 0.8170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2785 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0955 EAMBER (non-restraint) = -0.2785 ------------------------------------------------------------------------------ NSTEP = 578 TIME(PS) = 0.578 TEMP(K) = 623.58 PRESS = 0.0 Etot = 4.5370 EKtot = 3.7175 EPtot = 0.8195 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2782 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0977 EAMBER (non-restraint) = -0.2782 ------------------------------------------------------------------------------ NSTEP = 579 TIME(PS) = 0.579 TEMP(K) = 608.48 PRESS = 0.0 Etot = 4.4496 EKtot = 3.6275 EPtot = 0.8221 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2778 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0999 EAMBER (non-restraint) = -0.2778 ------------------------------------------------------------------------------ NSTEP = 580 TIME(PS) = 0.580 TEMP(K) = 590.81 PRESS = 0.0 Etot = 4.3468 EKtot = 3.5222 EPtot = 0.8247 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2774 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1021 EAMBER (non-restraint) = -0.2774 ------------------------------------------------------------------------------ NSTEP = 581 TIME(PS) = 0.581 TEMP(K) = 585.14 PRESS = 0.0 Etot = 4.3156 EKtot = 3.4884 EPtot = 0.8272 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2771 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1043 EAMBER (non-restraint) = -0.2771 ------------------------------------------------------------------------------ NSTEP = 582 TIME(PS) = 0.582 TEMP(K) = 575.59 PRESS = 0.0 Etot = 4.2612 EKtot = 3.4314 EPtot = 0.8297 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2767 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1065 EAMBER (non-restraint) = -0.2767 ------------------------------------------------------------------------------ NSTEP = 583 TIME(PS) = 0.583 TEMP(K) = 568.26 PRESS = 0.0 Etot = 4.2199 EKtot = 3.3877 EPtot = 0.8322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2764 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1086 EAMBER (non-restraint) = -0.2764 ------------------------------------------------------------------------------ NSTEP = 584 TIME(PS) = 0.584 TEMP(K) = 584.36 PRESS = 0.0 Etot = 4.3187 EKtot = 3.4837 EPtot = 0.8349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2760 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1110 EAMBER (non-restraint) = -0.2760 ------------------------------------------------------------------------------ NSTEP = 585 TIME(PS) = 0.585 TEMP(K) = 616.51 PRESS = 0.0 Etot = 4.5132 EKtot = 3.6754 EPtot = 0.8378 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2757 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1135 EAMBER (non-restraint) = -0.2757 ------------------------------------------------------------------------------ NSTEP = 586 TIME(PS) = 0.586 TEMP(K) = 608.52 PRESS = 0.0 Etot = 4.4686 EKtot = 3.6277 EPtot = 0.8408 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2753 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1161 EAMBER (non-restraint) = -0.2753 ------------------------------------------------------------------------------ NSTEP = 587 TIME(PS) = 0.587 TEMP(K) = 575.26 PRESS = 0.0 Etot = 4.2734 EKtot = 3.4294 EPtot = 0.8439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2749 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1189 EAMBER (non-restraint) = -0.2749 ------------------------------------------------------------------------------ NSTEP = 588 TIME(PS) = 0.588 TEMP(K) = 549.29 PRESS = 0.0 Etot = 4.1215 EKtot = 3.2746 EPtot = 0.8469 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2746 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1215 EAMBER (non-restraint) = -0.2746 ------------------------------------------------------------------------------ NSTEP = 589 TIME(PS) = 0.589 TEMP(K) = 535.37 PRESS = 0.0 Etot = 4.0413 EKtot = 3.1916 EPtot = 0.8497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1240 EAMBER (non-restraint) = -0.2743 ------------------------------------------------------------------------------ NSTEP = 590 TIME(PS) = 0.590 TEMP(K) = 541.83 PRESS = 0.0 Etot = 4.0826 EKtot = 3.2301 EPtot = 0.8525 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2740 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1265 EAMBER (non-restraint) = -0.2740 ------------------------------------------------------------------------------ NSTEP = 591 TIME(PS) = 0.591 TEMP(K) = 544.39 PRESS = 0.0 Etot = 4.1007 EKtot = 3.2454 EPtot = 0.8553 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2737 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1290 EAMBER (non-restraint) = -0.2737 ------------------------------------------------------------------------------ NSTEP = 592 TIME(PS) = 0.592 TEMP(K) = 541.68 PRESS = 0.0 Etot = 4.0872 EKtot = 3.2293 EPtot = 0.8579 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2734 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1314 EAMBER (non-restraint) = -0.2734 ------------------------------------------------------------------------------ NSTEP = 593 TIME(PS) = 0.593 TEMP(K) = 526.76 PRESS = 0.0 Etot = 4.0008 EKtot = 3.1403 EPtot = 0.8605 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2732 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1336 EAMBER (non-restraint) = -0.2732 ------------------------------------------------------------------------------ NSTEP = 594 TIME(PS) = 0.594 TEMP(K) = 500.05 PRESS = 0.0 Etot = 3.8439 EKtot = 2.9811 EPtot = 0.8629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2729 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1358 EAMBER (non-restraint) = -0.2729 ------------------------------------------------------------------------------ NSTEP = 595 TIME(PS) = 0.595 TEMP(K) = 482.46 PRESS = 0.0 Etot = 3.7415 EKtot = 2.8762 EPtot = 0.8653 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1380 EAMBER (non-restraint) = -0.2727 ------------------------------------------------------------------------------ NSTEP = 596 TIME(PS) = 0.596 TEMP(K) = 479.13 PRESS = 0.0 Etot = 3.7238 EKtot = 2.8564 EPtot = 0.8674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2724 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1398 EAMBER (non-restraint) = -0.2724 ------------------------------------------------------------------------------ NSTEP = 597 TIME(PS) = 0.597 TEMP(K) = 475.48 PRESS = 0.0 Etot = 3.7042 EKtot = 2.8346 EPtot = 0.8696 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2722 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1418 EAMBER (non-restraint) = -0.2722 ------------------------------------------------------------------------------ NSTEP = 598 TIME(PS) = 0.598 TEMP(K) = 461.57 PRESS = 0.0 Etot = 3.6234 EKtot = 2.7517 EPtot = 0.8717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2720 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1436 EAMBER (non-restraint) = -0.2720 ------------------------------------------------------------------------------ NSTEP = 599 TIME(PS) = 0.599 TEMP(K) = 433.98 PRESS = 0.0 Etot = 3.4609 EKtot = 2.5872 EPtot = 0.8737 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2717 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1454 EAMBER (non-restraint) = -0.2717 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 421.36 PRESS = 0.0 Etot = 3.3876 EKtot = 2.5120 EPtot = 0.8756 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2715 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1471 EAMBER (non-restraint) = -0.2715 ------------------------------------------------------------------------------ NSTEP = 601 TIME(PS) = 0.601 TEMP(K) = 435.01 PRESS = 0.0 Etot = 3.4711 EKtot = 2.5933 EPtot = 0.8778 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1491 EAMBER (non-restraint) = -0.2713 ------------------------------------------------------------------------------ NSTEP = 602 TIME(PS) = 0.602 TEMP(K) = 430.48 PRESS = 0.0 Etot = 3.4462 EKtot = 2.5663 EPtot = 0.8799 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2711 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1509 EAMBER (non-restraint) = -0.2711 ------------------------------------------------------------------------------ NSTEP = 603 TIME(PS) = 0.603 TEMP(K) = 412.09 PRESS = 0.0 Etot = 3.3387 EKtot = 2.4567 EPtot = 0.8820 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2709 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1529 EAMBER (non-restraint) = -0.2709 ------------------------------------------------------------------------------ NSTEP = 604 TIME(PS) = 0.604 TEMP(K) = 405.27 PRESS = 0.0 Etot = 3.3001 EKtot = 2.4161 EPtot = 0.8840 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1548 EAMBER (non-restraint) = -0.2707 ------------------------------------------------------------------------------ NSTEP = 605 TIME(PS) = 0.605 TEMP(K) = 406.85 PRESS = 0.0 Etot = 3.3113 EKtot = 2.4254 EPtot = 0.8859 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1564 EAMBER (non-restraint) = -0.2706 ------------------------------------------------------------------------------ NSTEP = 606 TIME(PS) = 0.606 TEMP(K) = 401.53 PRESS = 0.0 Etot = 3.2815 EKtot = 2.3937 EPtot = 0.8878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1582 EAMBER (non-restraint) = -0.2704 ------------------------------------------------------------------------------ NSTEP = 607 TIME(PS) = 0.607 TEMP(K) = 388.98 PRESS = 0.0 Etot = 3.2087 EKtot = 2.3189 EPtot = 0.8897 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1600 EAMBER (non-restraint) = -0.2703 ------------------------------------------------------------------------------ NSTEP = 608 TIME(PS) = 0.608 TEMP(K) = 393.68 PRESS = 0.0 Etot = 3.2387 EKtot = 2.3469 EPtot = 0.8917 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2702 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1619 EAMBER (non-restraint) = -0.2702 ------------------------------------------------------------------------------ NSTEP = 609 TIME(PS) = 0.609 TEMP(K) = 402.70 PRESS = 0.0 Etot = 3.2947 EKtot = 2.4007 EPtot = 0.8939 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2700 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1639 EAMBER (non-restraint) = -0.2700 ------------------------------------------------------------------------------ NSTEP = 610 TIME(PS) = 0.610 TEMP(K) = 406.82 PRESS = 0.0 Etot = 3.3214 EKtot = 2.4253 EPtot = 0.8961 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2699 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1660 EAMBER (non-restraint) = -0.2699 ------------------------------------------------------------------------------ NSTEP = 611 TIME(PS) = 0.611 TEMP(K) = 407.82 PRESS = 0.0 Etot = 3.3295 EKtot = 2.4313 EPtot = 0.8982 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2697 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1680 EAMBER (non-restraint) = -0.2697 ------------------------------------------------------------------------------ NSTEP = 612 TIME(PS) = 0.612 TEMP(K) = 390.44 PRESS = 0.0 Etot = 3.2279 EKtot = 2.3276 EPtot = 0.9003 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2696 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1699 EAMBER (non-restraint) = -0.2696 ------------------------------------------------------------------------------ NSTEP = 613 TIME(PS) = 0.613 TEMP(K) = 366.97 PRESS = 0.0 Etot = 3.0900 EKtot = 2.1877 EPtot = 0.9022 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1717 EAMBER (non-restraint) = -0.2695 ------------------------------------------------------------------------------ NSTEP = 614 TIME(PS) = 0.614 TEMP(K) = 360.06 PRESS = 0.0 Etot = 3.0505 EKtot = 2.1465 EPtot = 0.9040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2694 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1734 EAMBER (non-restraint) = -0.2694 ------------------------------------------------------------------------------ NSTEP = 615 TIME(PS) = 0.615 TEMP(K) = 364.60 PRESS = 0.0 Etot = 3.0794 EKtot = 2.1736 EPtot = 0.9059 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2693 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1751 EAMBER (non-restraint) = -0.2693 ------------------------------------------------------------------------------ NSTEP = 616 TIME(PS) = 0.616 TEMP(K) = 368.25 PRESS = 0.0 Etot = 3.1031 EKtot = 2.1953 EPtot = 0.9078 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2692 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1770 EAMBER (non-restraint) = -0.2692 ------------------------------------------------------------------------------ NSTEP = 617 TIME(PS) = 0.617 TEMP(K) = 378.05 PRESS = 0.0 Etot = 3.1637 EKtot = 2.2538 EPtot = 0.9100 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1790 EAMBER (non-restraint) = -0.2691 ------------------------------------------------------------------------------ NSTEP = 618 TIME(PS) = 0.618 TEMP(K) = 380.63 PRESS = 0.0 Etot = 3.1811 EKtot = 2.2692 EPtot = 0.9120 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2690 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1810 EAMBER (non-restraint) = -0.2690 ------------------------------------------------------------------------------ NSTEP = 619 TIME(PS) = 0.619 TEMP(K) = 371.44 PRESS = 0.0 Etot = 3.1284 EKtot = 2.2144 EPtot = 0.9140 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2689 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1829 EAMBER (non-restraint) = -0.2689 ------------------------------------------------------------------------------ NSTEP = 620 TIME(PS) = 0.620 TEMP(K) = 355.41 PRESS = 0.0 Etot = 3.0347 EKtot = 2.1188 EPtot = 0.9159 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1847 EAMBER (non-restraint) = -0.2688 ------------------------------------------------------------------------------ NSTEP = 621 TIME(PS) = 0.621 TEMP(K) = 347.12 PRESS = 0.0 Etot = 2.9870 EKtot = 2.0694 EPtot = 0.9176 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1864 EAMBER (non-restraint) = -0.2688 ------------------------------------------------------------------------------ NSTEP = 622 TIME(PS) = 0.622 TEMP(K) = 338.99 PRESS = 0.0 Etot = 2.9403 EKtot = 2.0209 EPtot = 0.9194 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1882 EAMBER (non-restraint) = -0.2688 ------------------------------------------------------------------------------ NSTEP = 623 TIME(PS) = 0.623 TEMP(K) = 331.99 PRESS = 0.0 Etot = 2.9002 EKtot = 1.9792 EPtot = 0.9210 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2687 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1898 EAMBER (non-restraint) = -0.2687 ------------------------------------------------------------------------------ NSTEP = 624 TIME(PS) = 0.624 TEMP(K) = 339.45 PRESS = 0.0 Etot = 2.9463 EKtot = 2.0236 EPtot = 0.9227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2687 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1914 EAMBER (non-restraint) = -0.2687 ------------------------------------------------------------------------------ NSTEP = 625 TIME(PS) = 0.625 TEMP(K) = 346.37 PRESS = 0.0 Etot = 2.9892 EKtot = 2.0649 EPtot = 0.9242 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1930 EAMBER (non-restraint) = -0.2688 ------------------------------------------------------------------------------ NSTEP = 626 TIME(PS) = 0.626 TEMP(K) = 353.01 PRESS = 0.0 Etot = 3.0304 EKtot = 2.1045 EPtot = 0.9259 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1947 EAMBER (non-restraint) = -0.2688 ------------------------------------------------------------------------------ NSTEP = 627 TIME(PS) = 0.627 TEMP(K) = 363.00 PRESS = 0.0 Etot = 3.0917 EKtot = 2.1640 EPtot = 0.9276 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1965 EAMBER (non-restraint) = -0.2688 ------------------------------------------------------------------------------ NSTEP = 628 TIME(PS) = 0.628 TEMP(K) = 379.35 PRESS = 0.0 Etot = 3.1910 EKtot = 2.2616 EPtot = 0.9295 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1983 EAMBER (non-restraint) = -0.2688 ------------------------------------------------------------------------------ NSTEP = 629 TIME(PS) = 0.629 TEMP(K) = 390.08 PRESS = 0.0 Etot = 3.2568 EKtot = 2.3255 EPtot = 0.9313 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2689 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2002 EAMBER (non-restraint) = -0.2689 ------------------------------------------------------------------------------ NSTEP = 630 TIME(PS) = 0.630 TEMP(K) = 386.78 PRESS = 0.0 Etot = 3.2389 EKtot = 2.3058 EPtot = 0.9331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2689 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2021 EAMBER (non-restraint) = -0.2689 ------------------------------------------------------------------------------ NSTEP = 631 TIME(PS) = 0.631 TEMP(K) = 379.78 PRESS = 0.0 Etot = 3.1988 EKtot = 2.2641 EPtot = 0.9347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2690 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2037 EAMBER (non-restraint) = -0.2690 ------------------------------------------------------------------------------ NSTEP = 632 TIME(PS) = 0.632 TEMP(K) = 367.60 PRESS = 0.0 Etot = 3.1278 EKtot = 2.1915 EPtot = 0.9363 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2054 EAMBER (non-restraint) = -0.2691 ------------------------------------------------------------------------------ NSTEP = 633 TIME(PS) = 0.633 TEMP(K) = 352.35 PRESS = 0.0 Etot = 3.0386 EKtot = 2.1005 EPtot = 0.9380 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2072 EAMBER (non-restraint) = -0.2691 ------------------------------------------------------------------------------ NSTEP = 634 TIME(PS) = 0.634 TEMP(K) = 350.44 PRESS = 0.0 Etot = 3.0292 EKtot = 2.0892 EPtot = 0.9400 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2091 EAMBER (non-restraint) = -0.2691 ------------------------------------------------------------------------------ NSTEP = 635 TIME(PS) = 0.635 TEMP(K) = 363.31 PRESS = 0.0 Etot = 3.1080 EKtot = 2.1659 EPtot = 0.9421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2112 EAMBER (non-restraint) = -0.2691 ------------------------------------------------------------------------------ NSTEP = 636 TIME(PS) = 0.636 TEMP(K) = 387.98 PRESS = 0.0 Etot = 3.2575 EKtot = 2.3130 EPtot = 0.9445 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2136 EAMBER (non-restraint) = -0.2691 ------------------------------------------------------------------------------ NSTEP = 637 TIME(PS) = 0.637 TEMP(K) = 414.55 PRESS = 0.0 Etot = 3.4183 EKtot = 2.4714 EPtot = 0.9469 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2160 EAMBER (non-restraint) = -0.2691 ------------------------------------------------------------------------------ NSTEP = 638 TIME(PS) = 0.638 TEMP(K) = 435.88 PRESS = 0.0 Etot = 3.5481 EKtot = 2.5985 EPtot = 0.9495 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2186 EAMBER (non-restraint) = -0.2691 ------------------------------------------------------------------------------ NSTEP = 639 TIME(PS) = 0.639 TEMP(K) = 446.98 PRESS = 0.0 Etot = 3.6171 EKtot = 2.6647 EPtot = 0.9523 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2214 EAMBER (non-restraint) = -0.2691 ------------------------------------------------------------------------------ NSTEP = 640 TIME(PS) = 0.640 TEMP(K) = 447.61 PRESS = 0.0 Etot = 3.6236 EKtot = 2.6685 EPtot = 0.9551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2242 EAMBER (non-restraint) = -0.2691 ------------------------------------------------------------------------------ NSTEP = 641 TIME(PS) = 0.641 TEMP(K) = 457.15 PRESS = 0.0 Etot = 3.6832 EKtot = 2.7253 EPtot = 0.9579 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2690 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2269 EAMBER (non-restraint) = -0.2690 ------------------------------------------------------------------------------ NSTEP = 642 TIME(PS) = 0.642 TEMP(K) = 456.58 PRESS = 0.0 Etot = 3.6827 EKtot = 2.7220 EPtot = 0.9608 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2690 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2298 EAMBER (non-restraint) = -0.2690 ------------------------------------------------------------------------------ NSTEP = 643 TIME(PS) = 0.643 TEMP(K) = 462.58 PRESS = 0.0 Etot = 3.7213 EKtot = 2.7577 EPtot = 0.9636 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2326 EAMBER (non-restraint) = -0.2691 ------------------------------------------------------------------------------ NSTEP = 644 TIME(PS) = 0.644 TEMP(K) = 481.73 PRESS = 0.0 Etot = 3.8383 EKtot = 2.8719 EPtot = 0.9664 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2355 EAMBER (non-restraint) = -0.2691 ------------------------------------------------------------------------------ NSTEP = 645 TIME(PS) = 0.645 TEMP(K) = 476.42 PRESS = 0.0 Etot = 3.8095 EKtot = 2.8402 EPtot = 0.9693 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2692 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2385 EAMBER (non-restraint) = -0.2692 ------------------------------------------------------------------------------ NSTEP = 646 TIME(PS) = 0.646 TEMP(K) = 472.35 PRESS = 0.0 Etot = 3.7881 EKtot = 2.8159 EPtot = 0.9721 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2692 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2413 EAMBER (non-restraint) = -0.2692 ------------------------------------------------------------------------------ NSTEP = 647 TIME(PS) = 0.647 TEMP(K) = 486.49 PRESS = 0.0 Etot = 3.8752 EKtot = 2.9003 EPtot = 0.9749 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2692 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2441 EAMBER (non-restraint) = -0.2692 ------------------------------------------------------------------------------ NSTEP = 648 TIME(PS) = 0.648 TEMP(K) = 509.58 PRESS = 0.0 Etot = 4.0156 EKtot = 3.0379 EPtot = 0.9777 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2693 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2470 EAMBER (non-restraint) = -0.2693 ------------------------------------------------------------------------------ NSTEP = 649 TIME(PS) = 0.649 TEMP(K) = 517.91 PRESS = 0.0 Etot = 4.0681 EKtot = 3.0876 EPtot = 0.9805 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2693 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2498 EAMBER (non-restraint) = -0.2693 ------------------------------------------------------------------------------ NSTEP = 650 TIME(PS) = 0.650 TEMP(K) = 520.23 PRESS = 0.0 Etot = 4.0846 EKtot = 3.1014 EPtot = 0.9833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2693 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2526 EAMBER (non-restraint) = -0.2693 ------------------------------------------------------------------------------ NSTEP = 651 TIME(PS) = 0.651 TEMP(K) = 529.73 PRESS = 0.0 Etot = 4.1441 EKtot = 3.1580 EPtot = 0.9861 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2693 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2554 EAMBER (non-restraint) = -0.2693 ------------------------------------------------------------------------------ NSTEP = 652 TIME(PS) = 0.652 TEMP(K) = 534.09 PRESS = 0.0 Etot = 4.1730 EKtot = 3.1840 EPtot = 0.9890 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2693 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2583 EAMBER (non-restraint) = -0.2693 ------------------------------------------------------------------------------ NSTEP = 653 TIME(PS) = 0.653 TEMP(K) = 535.30 PRESS = 0.0 Etot = 4.1832 EKtot = 3.1912 EPtot = 0.9920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2693 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2613 EAMBER (non-restraint) = -0.2693 ------------------------------------------------------------------------------ NSTEP = 654 TIME(PS) = 0.654 TEMP(K) = 529.87 PRESS = 0.0 Etot = 4.1539 EKtot = 3.1589 EPtot = 0.9950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2694 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2644 EAMBER (non-restraint) = -0.2694 ------------------------------------------------------------------------------ NSTEP = 655 TIME(PS) = 0.655 TEMP(K) = 525.92 PRESS = 0.0 Etot = 4.1334 EKtot = 3.1353 EPtot = 0.9980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2694 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2675 EAMBER (non-restraint) = -0.2694 ------------------------------------------------------------------------------ NSTEP = 656 TIME(PS) = 0.656 TEMP(K) = 532.70 PRESS = 0.0 Etot = 4.1767 EKtot = 3.1757 EPtot = 1.0010 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2705 EAMBER (non-restraint) = -0.2695 ------------------------------------------------------------------------------ NSTEP = 657 TIME(PS) = 0.657 TEMP(K) = 523.21 PRESS = 0.0 Etot = 4.1231 EKtot = 3.1191 EPtot = 1.0039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2734 EAMBER (non-restraint) = -0.2695 ------------------------------------------------------------------------------ NSTEP = 658 TIME(PS) = 0.658 TEMP(K) = 488.50 PRESS = 0.0 Etot = 3.9190 EKtot = 2.9122 EPtot = 1.0068 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2763 EAMBER (non-restraint) = -0.2695 ------------------------------------------------------------------------------ NSTEP = 659 TIME(PS) = 0.659 TEMP(K) = 469.18 PRESS = 0.0 Etot = 3.8065 EKtot = 2.7971 EPtot = 1.0095 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2790 EAMBER (non-restraint) = -0.2695 ------------------------------------------------------------------------------ NSTEP = 660 TIME(PS) = 0.660 TEMP(K) = 462.80 PRESS = 0.0 Etot = 3.7710 EKtot = 2.7590 EPtot = 1.0120 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2696 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2816 EAMBER (non-restraint) = -0.2696 ------------------------------------------------------------------------------ NSTEP = 661 TIME(PS) = 0.661 TEMP(K) = 472.75 PRESS = 0.0 Etot = 3.8326 EKtot = 2.8183 EPtot = 1.0143 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2697 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2840 EAMBER (non-restraint) = -0.2697 ------------------------------------------------------------------------------ NSTEP = 662 TIME(PS) = 0.662 TEMP(K) = 499.70 PRESS = 0.0 Etot = 3.9959 EKtot = 2.9790 EPtot = 1.0169 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2698 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2867 EAMBER (non-restraint) = -0.2698 ------------------------------------------------------------------------------ NSTEP = 663 TIME(PS) = 0.663 TEMP(K) = 498.55 PRESS = 0.0 Etot = 3.9916 EKtot = 2.9721 EPtot = 1.0195 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2699 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2894 EAMBER (non-restraint) = -0.2699 ------------------------------------------------------------------------------ NSTEP = 664 TIME(PS) = 0.664 TEMP(K) = 501.29 PRESS = 0.0 Etot = 4.0104 EKtot = 2.9885 EPtot = 1.0220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2700 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2920 EAMBER (non-restraint) = -0.2700 ------------------------------------------------------------------------------ NSTEP = 665 TIME(PS) = 0.665 TEMP(K) = 528.03 PRESS = 0.0 Etot = 4.1725 EKtot = 3.1479 EPtot = 1.0246 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2702 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2947 EAMBER (non-restraint) = -0.2702 ------------------------------------------------------------------------------ NSTEP = 666 TIME(PS) = 0.666 TEMP(K) = 550.63 PRESS = 0.0 Etot = 4.3099 EKtot = 3.2826 EPtot = 1.0272 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2975 EAMBER (non-restraint) = -0.2703 ------------------------------------------------------------------------------ NSTEP = 667 TIME(PS) = 0.667 TEMP(K) = 570.25 PRESS = 0.0 Etot = 4.4295 EKtot = 3.3996 EPtot = 1.0299 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3003 EAMBER (non-restraint) = -0.2704 ------------------------------------------------------------------------------ NSTEP = 668 TIME(PS) = 0.668 TEMP(K) = 590.42 PRESS = 0.0 Etot = 4.5526 EKtot = 3.5199 EPtot = 1.0327 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2705 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3032 EAMBER (non-restraint) = -0.2705 ------------------------------------------------------------------------------ NSTEP = 669 TIME(PS) = 0.669 TEMP(K) = 583.21 PRESS = 0.0 Etot = 4.5125 EKtot = 3.4768 EPtot = 1.0356 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3062 EAMBER (non-restraint) = -0.2706 ------------------------------------------------------------------------------ NSTEP = 670 TIME(PS) = 0.670 TEMP(K) = 556.56 PRESS = 0.0 Etot = 4.3566 EKtot = 3.3180 EPtot = 1.0386 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3093 EAMBER (non-restraint) = -0.2707 ------------------------------------------------------------------------------ NSTEP = 671 TIME(PS) = 0.671 TEMP(K) = 548.15 PRESS = 0.0 Etot = 4.3094 EKtot = 3.2678 EPtot = 1.0415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2708 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3123 EAMBER (non-restraint) = -0.2708 ------------------------------------------------------------------------------ NSTEP = 672 TIME(PS) = 0.672 TEMP(K) = 550.10 PRESS = 0.0 Etot = 4.3238 EKtot = 3.2795 EPtot = 1.0443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2708 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3151 EAMBER (non-restraint) = -0.2708 ------------------------------------------------------------------------------ NSTEP = 673 TIME(PS) = 0.673 TEMP(K) = 557.28 PRESS = 0.0 Etot = 4.3691 EKtot = 3.3223 EPtot = 1.0468 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2709 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3178 EAMBER (non-restraint) = -0.2709 ------------------------------------------------------------------------------ NSTEP = 674 TIME(PS) = 0.674 TEMP(K) = 555.81 PRESS = 0.0 Etot = 4.3628 EKtot = 3.3135 EPtot = 1.0493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2711 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3203 EAMBER (non-restraint) = -0.2711 ------------------------------------------------------------------------------ NSTEP = 675 TIME(PS) = 0.675 TEMP(K) = 544.53 PRESS = 0.0 Etot = 4.2980 EKtot = 3.2462 EPtot = 1.0518 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2712 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3229 EAMBER (non-restraint) = -0.2712 ------------------------------------------------------------------------------ NSTEP = 676 TIME(PS) = 0.676 TEMP(K) = 539.70 PRESS = 0.0 Etot = 4.2715 EKtot = 3.2174 EPtot = 1.0541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3254 EAMBER (non-restraint) = -0.2713 ------------------------------------------------------------------------------ NSTEP = 677 TIME(PS) = 0.677 TEMP(K) = 550.88 PRESS = 0.0 Etot = 4.3409 EKtot = 3.2841 EPtot = 1.0568 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2714 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3282 EAMBER (non-restraint) = -0.2714 ------------------------------------------------------------------------------ NSTEP = 678 TIME(PS) = 0.678 TEMP(K) = 572.77 PRESS = 0.0 Etot = 4.4743 EKtot = 3.4146 EPtot = 1.0597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2715 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3312 EAMBER (non-restraint) = -0.2715 ------------------------------------------------------------------------------ NSTEP = 679 TIME(PS) = 0.679 TEMP(K) = 585.71 PRESS = 0.0 Etot = 4.5543 EKtot = 3.4918 EPtot = 1.0625 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3342 EAMBER (non-restraint) = -0.2716 ------------------------------------------------------------------------------ NSTEP = 680 TIME(PS) = 0.680 TEMP(K) = 603.30 PRESS = 0.0 Etot = 4.6621 EKtot = 3.5966 EPtot = 1.0654 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2718 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3372 EAMBER (non-restraint) = -0.2718 ------------------------------------------------------------------------------ NSTEP = 681 TIME(PS) = 0.681 TEMP(K) = 618.66 PRESS = 0.0 Etot = 4.7568 EKtot = 3.6882 EPtot = 1.0686 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3405 EAMBER (non-restraint) = -0.2719 ------------------------------------------------------------------------------ NSTEP = 682 TIME(PS) = 0.682 TEMP(K) = 626.44 PRESS = 0.0 Etot = 4.8063 EKtot = 3.7346 EPtot = 1.0717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2720 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3437 EAMBER (non-restraint) = -0.2720 ------------------------------------------------------------------------------ NSTEP = 683 TIME(PS) = 0.683 TEMP(K) = 639.92 PRESS = 0.0 Etot = 4.8898 EKtot = 3.8149 EPtot = 1.0749 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2722 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3471 EAMBER (non-restraint) = -0.2722 ------------------------------------------------------------------------------ NSTEP = 684 TIME(PS) = 0.684 TEMP(K) = 650.20 PRESS = 0.0 Etot = 4.9544 EKtot = 3.8762 EPtot = 1.0782 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2723 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3506 EAMBER (non-restraint) = -0.2723 ------------------------------------------------------------------------------ NSTEP = 685 TIME(PS) = 0.685 TEMP(K) = 659.86 PRESS = 0.0 Etot = 5.0158 EKtot = 3.9338 EPtot = 1.0820 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2724 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3544 EAMBER (non-restraint) = -0.2724 ------------------------------------------------------------------------------ NSTEP = 686 TIME(PS) = 0.686 TEMP(K) = 661.22 PRESS = 0.0 Etot = 5.0277 EKtot = 3.9419 EPtot = 1.0858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2725 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3583 EAMBER (non-restraint) = -0.2725 ------------------------------------------------------------------------------ NSTEP = 687 TIME(PS) = 0.687 TEMP(K) = 633.32 PRESS = 0.0 Etot = 4.8651 EKtot = 3.7756 EPtot = 1.0895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3621 EAMBER (non-restraint) = -0.2726 ------------------------------------------------------------------------------ NSTEP = 688 TIME(PS) = 0.688 TEMP(K) = 604.35 PRESS = 0.0 Etot = 4.6958 EKtot = 3.6029 EPtot = 1.0930 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3656 EAMBER (non-restraint) = -0.2727 ------------------------------------------------------------------------------ NSTEP = 689 TIME(PS) = 0.689 TEMP(K) = 615.14 PRESS = 0.0 Etot = 4.7637 EKtot = 3.6672 EPtot = 1.0965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2728 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3693 EAMBER (non-restraint) = -0.2728 ------------------------------------------------------------------------------ NSTEP = 690 TIME(PS) = 0.690 TEMP(K) = 618.64 PRESS = 0.0 Etot = 4.7883 EKtot = 3.6881 EPtot = 1.1002 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2729 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3731 EAMBER (non-restraint) = -0.2729 ------------------------------------------------------------------------------ NSTEP = 691 TIME(PS) = 0.691 TEMP(K) = 613.04 PRESS = 0.0 Etot = 4.7587 EKtot = 3.6547 EPtot = 1.1040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2730 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3770 EAMBER (non-restraint) = -0.2730 ------------------------------------------------------------------------------ NSTEP = 692 TIME(PS) = 0.692 TEMP(K) = 621.26 PRESS = 0.0 Etot = 4.8117 EKtot = 3.7037 EPtot = 1.1080 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2731 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3811 EAMBER (non-restraint) = -0.2731 ------------------------------------------------------------------------------ NSTEP = 693 TIME(PS) = 0.693 TEMP(K) = 637.60 PRESS = 0.0 Etot = 4.9129 EKtot = 3.8011 EPtot = 1.1118 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2732 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3850 EAMBER (non-restraint) = -0.2732 ------------------------------------------------------------------------------ NSTEP = 694 TIME(PS) = 0.694 TEMP(K) = 662.06 PRESS = 0.0 Etot = 5.0625 EKtot = 3.9469 EPtot = 1.1157 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2733 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3889 EAMBER (non-restraint) = -0.2733 ------------------------------------------------------------------------------ NSTEP = 695 TIME(PS) = 0.695 TEMP(K) = 666.12 PRESS = 0.0 Etot = 5.0909 EKtot = 3.9712 EPtot = 1.1197 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2733 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3931 EAMBER (non-restraint) = -0.2733 ------------------------------------------------------------------------------ NSTEP = 696 TIME(PS) = 0.696 TEMP(K) = 682.54 PRESS = 0.0 Etot = 5.1926 EKtot = 4.0690 EPtot = 1.1235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2734 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3970 EAMBER (non-restraint) = -0.2734 ------------------------------------------------------------------------------ NSTEP = 697 TIME(PS) = 0.697 TEMP(K) = 696.99 PRESS = 0.0 Etot = 5.2828 EKtot = 4.1551 EPtot = 1.1276 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2735 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4011 EAMBER (non-restraint) = -0.2735 ------------------------------------------------------------------------------ NSTEP = 698 TIME(PS) = 0.698 TEMP(K) = 684.08 PRESS = 0.0 Etot = 5.2097 EKtot = 4.0782 EPtot = 1.1315 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2736 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4051 EAMBER (non-restraint) = -0.2736 ------------------------------------------------------------------------------ NSTEP = 699 TIME(PS) = 0.699 TEMP(K) = 684.55 PRESS = 0.0 Etot = 5.2164 EKtot = 4.0810 EPtot = 1.1354 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2736 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4090 EAMBER (non-restraint) = -0.2736 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 665.52 PRESS = 0.0 Etot = 5.1070 EKtot = 3.9676 EPtot = 1.1394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2737 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4131 EAMBER (non-restraint) = -0.2737 ------------------------------------------------------------------------------ NSTEP = 701 TIME(PS) = 0.701 TEMP(K) = 640.78 PRESS = 0.0 Etot = 4.9631 EKtot = 3.8201 EPtot = 1.1431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2738 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4168 EAMBER (non-restraint) = -0.2738 ------------------------------------------------------------------------------ NSTEP = 702 TIME(PS) = 0.702 TEMP(K) = 632.99 PRESS = 0.0 Etot = 4.9203 EKtot = 3.7736 EPtot = 1.1467 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2739 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4206 EAMBER (non-restraint) = -0.2739 ------------------------------------------------------------------------------ NSTEP = 703 TIME(PS) = 0.703 TEMP(K) = 638.90 PRESS = 0.0 Etot = 4.9591 EKtot = 3.8089 EPtot = 1.1502 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2740 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4242 EAMBER (non-restraint) = -0.2740 ------------------------------------------------------------------------------ NSTEP = 704 TIME(PS) = 0.704 TEMP(K) = 656.91 PRESS = 0.0 Etot = 5.0698 EKtot = 3.9162 EPtot = 1.1536 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2740 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4276 EAMBER (non-restraint) = -0.2740 ------------------------------------------------------------------------------ NSTEP = 705 TIME(PS) = 0.705 TEMP(K) = 653.18 PRESS = 0.0 Etot = 5.0510 EKtot = 3.8940 EPtot = 1.1571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2741 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4312 EAMBER (non-restraint) = -0.2741 ------------------------------------------------------------------------------ NSTEP = 706 TIME(PS) = 0.706 TEMP(K) = 658.23 PRESS = 0.0 Etot = 5.0845 EKtot = 3.9241 EPtot = 1.1604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2742 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4346 EAMBER (non-restraint) = -0.2742 ------------------------------------------------------------------------------ NSTEP = 707 TIME(PS) = 0.707 TEMP(K) = 676.93 PRESS = 0.0 Etot = 5.1994 EKtot = 4.0356 EPtot = 1.1639 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2742 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4381 EAMBER (non-restraint) = -0.2742 ------------------------------------------------------------------------------ NSTEP = 708 TIME(PS) = 0.708 TEMP(K) = 675.96 PRESS = 0.0 Etot = 5.1971 EKtot = 4.0298 EPtot = 1.1673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4416 EAMBER (non-restraint) = -0.2743 ------------------------------------------------------------------------------ NSTEP = 709 TIME(PS) = 0.709 TEMP(K) = 683.89 PRESS = 0.0 Etot = 5.2478 EKtot = 4.0770 EPtot = 1.1708 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2744 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4451 EAMBER (non-restraint) = -0.2744 ------------------------------------------------------------------------------ NSTEP = 710 TIME(PS) = 0.710 TEMP(K) = 680.38 PRESS = 0.0 Etot = 5.2305 EKtot = 4.0561 EPtot = 1.1743 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2744 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4487 EAMBER (non-restraint) = -0.2744 ------------------------------------------------------------------------------ NSTEP = 711 TIME(PS) = 0.711 TEMP(K) = 675.18 PRESS = 0.0 Etot = 5.2031 EKtot = 4.0252 EPtot = 1.1779 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2745 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4524 EAMBER (non-restraint) = -0.2745 ------------------------------------------------------------------------------ NSTEP = 712 TIME(PS) = 0.712 TEMP(K) = 698.05 PRESS = 0.0 Etot = 5.3427 EKtot = 4.1615 EPtot = 1.1812 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2746 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4558 EAMBER (non-restraint) = -0.2746 ------------------------------------------------------------------------------ NSTEP = 713 TIME(PS) = 0.713 TEMP(K) = 699.16 PRESS = 0.0 Etot = 5.3528 EKtot = 4.1681 EPtot = 1.1847 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2747 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4594 EAMBER (non-restraint) = -0.2747 ------------------------------------------------------------------------------ NSTEP = 714 TIME(PS) = 0.714 TEMP(K) = 696.80 PRESS = 0.0 Etot = 5.3420 EKtot = 4.1540 EPtot = 1.1880 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2748 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4628 EAMBER (non-restraint) = -0.2748 ------------------------------------------------------------------------------ NSTEP = 715 TIME(PS) = 0.715 TEMP(K) = 690.95 PRESS = 0.0 Etot = 5.3108 EKtot = 4.1191 EPtot = 1.1916 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2749 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4665 EAMBER (non-restraint) = -0.2749 ------------------------------------------------------------------------------ NSTEP = 716 TIME(PS) = 0.716 TEMP(K) = 683.02 PRESS = 0.0 Etot = 5.2669 EKtot = 4.0719 EPtot = 1.1951 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2750 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4701 EAMBER (non-restraint) = -0.2750 ------------------------------------------------------------------------------ NSTEP = 717 TIME(PS) = 0.717 TEMP(K) = 694.00 PRESS = 0.0 Etot = 5.3358 EKtot = 4.1373 EPtot = 1.1985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2751 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4735 EAMBER (non-restraint) = -0.2751 ------------------------------------------------------------------------------ NSTEP = 718 TIME(PS) = 0.718 TEMP(K) = 685.09 PRESS = 0.0 Etot = 5.2863 EKtot = 4.0842 EPtot = 1.2021 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2752 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4773 EAMBER (non-restraint) = -0.2752 ------------------------------------------------------------------------------ NSTEP = 719 TIME(PS) = 0.719 TEMP(K) = 664.85 PRESS = 0.0 Etot = 5.1694 EKtot = 3.9636 EPtot = 1.2059 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2753 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4812 EAMBER (non-restraint) = -0.2753 ------------------------------------------------------------------------------ NSTEP = 720 TIME(PS) = 0.720 TEMP(K) = 651.86 PRESS = 0.0 Etot = 5.0957 EKtot = 3.8861 EPtot = 1.2096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4850 EAMBER (non-restraint) = -0.2754 ------------------------------------------------------------------------------ NSTEP = 721 TIME(PS) = 0.721 TEMP(K) = 645.18 PRESS = 0.0 Etot = 5.0596 EKtot = 3.8463 EPtot = 1.2133 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2755 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4888 EAMBER (non-restraint) = -0.2755 ------------------------------------------------------------------------------ NSTEP = 722 TIME(PS) = 0.722 TEMP(K) = 640.24 PRESS = 0.0 Etot = 5.0339 EKtot = 3.8168 EPtot = 1.2171 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2756 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4927 EAMBER (non-restraint) = -0.2756 ------------------------------------------------------------------------------ NSTEP = 723 TIME(PS) = 0.723 TEMP(K) = 647.69 PRESS = 0.0 Etot = 5.0819 EKtot = 3.8612 EPtot = 1.2207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2757 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4964 EAMBER (non-restraint) = -0.2757 ------------------------------------------------------------------------------ NSTEP = 724 TIME(PS) = 0.724 TEMP(K) = 664.72 PRESS = 0.0 Etot = 5.1872 EKtot = 3.9628 EPtot = 1.2244 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2759 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5003 EAMBER (non-restraint) = -0.2759 ------------------------------------------------------------------------------ NSTEP = 725 TIME(PS) = 0.725 TEMP(K) = 674.65 PRESS = 0.0 Etot = 5.2501 EKtot = 4.0220 EPtot = 1.2282 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2760 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5042 EAMBER (non-restraint) = -0.2760 ------------------------------------------------------------------------------ NSTEP = 726 TIME(PS) = 0.726 TEMP(K) = 676.00 PRESS = 0.0 Etot = 5.2620 EKtot = 4.0301 EPtot = 1.2319 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2760 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5079 EAMBER (non-restraint) = -0.2760 ------------------------------------------------------------------------------ NSTEP = 727 TIME(PS) = 0.727 TEMP(K) = 682.95 PRESS = 0.0 Etot = 5.3068 EKtot = 4.0715 EPtot = 1.2353 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2761 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5115 EAMBER (non-restraint) = -0.2761 ------------------------------------------------------------------------------ NSTEP = 728 TIME(PS) = 0.728 TEMP(K) = 698.98 PRESS = 0.0 Etot = 5.4058 EKtot = 4.1670 EPtot = 1.2388 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2763 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5151 EAMBER (non-restraint) = -0.2763 ------------------------------------------------------------------------------ NSTEP = 729 TIME(PS) = 0.729 TEMP(K) = 714.10 PRESS = 0.0 Etot = 5.4994 EKtot = 4.2572 EPtot = 1.2422 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2764 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5186 EAMBER (non-restraint) = -0.2764 ------------------------------------------------------------------------------ NSTEP = 730 TIME(PS) = 0.730 TEMP(K) = 732.88 PRESS = 0.0 Etot = 5.6148 EKtot = 4.3691 EPtot = 1.2456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2766 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5222 EAMBER (non-restraint) = -0.2766 ------------------------------------------------------------------------------ NSTEP = 731 TIME(PS) = 0.731 TEMP(K) = 737.47 PRESS = 0.0 Etot = 5.6456 EKtot = 4.3965 EPtot = 1.2491 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2767 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5258 EAMBER (non-restraint) = -0.2767 ------------------------------------------------------------------------------ NSTEP = 732 TIME(PS) = 0.732 TEMP(K) = 730.76 PRESS = 0.0 Etot = 5.6090 EKtot = 4.3565 EPtot = 1.2525 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2769 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5295 EAMBER (non-restraint) = -0.2769 ------------------------------------------------------------------------------ NSTEP = 733 TIME(PS) = 0.733 TEMP(K) = 726.11 PRESS = 0.0 Etot = 5.5847 EKtot = 4.3288 EPtot = 1.2560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2771 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5331 EAMBER (non-restraint) = -0.2771 ------------------------------------------------------------------------------ NSTEP = 734 TIME(PS) = 0.734 TEMP(K) = 712.81 PRESS = 0.0 Etot = 5.5089 EKtot = 4.2494 EPtot = 1.2594 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2773 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5368 EAMBER (non-restraint) = -0.2773 ------------------------------------------------------------------------------ NSTEP = 735 TIME(PS) = 0.735 TEMP(K) = 705.78 PRESS = 0.0 Etot = 5.4706 EKtot = 4.2075 EPtot = 1.2630 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2775 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5405 EAMBER (non-restraint) = -0.2775 ------------------------------------------------------------------------------ NSTEP = 736 TIME(PS) = 0.736 TEMP(K) = 705.09 PRESS = 0.0 Etot = 5.4700 EKtot = 4.2035 EPtot = 1.2665 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2776 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5442 EAMBER (non-restraint) = -0.2776 ------------------------------------------------------------------------------ NSTEP = 737 TIME(PS) = 0.737 TEMP(K) = 703.09 PRESS = 0.0 Etot = 5.4615 EKtot = 4.1915 EPtot = 1.2700 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2778 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5478 EAMBER (non-restraint) = -0.2778 ------------------------------------------------------------------------------ NSTEP = 738 TIME(PS) = 0.738 TEMP(K) = 700.14 PRESS = 0.0 Etot = 5.4474 EKtot = 4.1740 EPtot = 1.2734 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2779 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5513 EAMBER (non-restraint) = -0.2779 ------------------------------------------------------------------------------ NSTEP = 739 TIME(PS) = 0.739 TEMP(K) = 689.62 PRESS = 0.0 Etot = 5.3880 EKtot = 4.1112 EPtot = 1.2768 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2780 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5548 EAMBER (non-restraint) = -0.2780 ------------------------------------------------------------------------------ NSTEP = 740 TIME(PS) = 0.740 TEMP(K) = 688.84 PRESS = 0.0 Etot = 5.3863 EKtot = 4.1066 EPtot = 1.2798 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2782 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5580 EAMBER (non-restraint) = -0.2782 ------------------------------------------------------------------------------ NSTEP = 741 TIME(PS) = 0.741 TEMP(K) = 694.68 PRESS = 0.0 Etot = 5.4242 EKtot = 4.1414 EPtot = 1.2828 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2784 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5611 EAMBER (non-restraint) = -0.2784 ------------------------------------------------------------------------------ NSTEP = 742 TIME(PS) = 0.742 TEMP(K) = 697.32 PRESS = 0.0 Etot = 5.4430 EKtot = 4.1571 EPtot = 1.2858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2785 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5644 EAMBER (non-restraint) = -0.2785 ------------------------------------------------------------------------------ NSTEP = 743 TIME(PS) = 0.743 TEMP(K) = 699.34 PRESS = 0.0 Etot = 5.4579 EKtot = 4.1692 EPtot = 1.2887 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2787 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5674 EAMBER (non-restraint) = -0.2787 ------------------------------------------------------------------------------ NSTEP = 744 TIME(PS) = 0.744 TEMP(K) = 702.77 PRESS = 0.0 Etot = 5.4811 EKtot = 4.1896 EPtot = 1.2915 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2788 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5703 EAMBER (non-restraint) = -0.2788 ------------------------------------------------------------------------------ NSTEP = 745 TIME(PS) = 0.745 TEMP(K) = 717.96 PRESS = 0.0 Etot = 5.5743 EKtot = 4.2802 EPtot = 1.2941 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5732 EAMBER (non-restraint) = -0.2790 ------------------------------------------------------------------------------ NSTEP = 746 TIME(PS) = 0.746 TEMP(K) = 742.60 PRESS = 0.0 Etot = 5.7239 EKtot = 4.4271 EPtot = 1.2968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5760 EAMBER (non-restraint) = -0.2792 ------------------------------------------------------------------------------ NSTEP = 747 TIME(PS) = 0.747 TEMP(K) = 752.11 PRESS = 0.0 Etot = 5.7831 EKtot = 4.4838 EPtot = 1.2993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5787 EAMBER (non-restraint) = -0.2794 ------------------------------------------------------------------------------ NSTEP = 748 TIME(PS) = 0.748 TEMP(K) = 731.93 PRESS = 0.0 Etot = 5.6653 EKtot = 4.3635 EPtot = 1.3018 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5815 EAMBER (non-restraint) = -0.2796 ------------------------------------------------------------------------------ NSTEP = 749 TIME(PS) = 0.749 TEMP(K) = 712.40 PRESS = 0.0 Etot = 5.5518 EKtot = 4.2470 EPtot = 1.3047 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2797 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5845 EAMBER (non-restraint) = -0.2797 ------------------------------------------------------------------------------ NSTEP = 750 TIME(PS) = 0.750 TEMP(K) = 709.56 PRESS = 0.0 Etot = 5.5377 EKtot = 4.2301 EPtot = 1.3076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2798 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5875 EAMBER (non-restraint) = -0.2798 ------------------------------------------------------------------------------ NSTEP = 751 TIME(PS) = 0.751 TEMP(K) = 702.29 PRESS = 0.0 Etot = 5.4975 EKtot = 4.1867 EPtot = 1.3107 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2799 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5906 EAMBER (non-restraint) = -0.2799 ------------------------------------------------------------------------------ NSTEP = 752 TIME(PS) = 0.752 TEMP(K) = 710.24 PRESS = 0.0 Etot = 5.5478 EKtot = 4.2341 EPtot = 1.3137 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2800 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5937 EAMBER (non-restraint) = -0.2800 ------------------------------------------------------------------------------ NSTEP = 753 TIME(PS) = 0.753 TEMP(K) = 726.89 PRESS = 0.0 Etot = 5.6501 EKtot = 4.3334 EPtot = 1.3167 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2800 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5967 EAMBER (non-restraint) = -0.2800 ------------------------------------------------------------------------------ NSTEP = 754 TIME(PS) = 0.754 TEMP(K) = 713.23 PRESS = 0.0 Etot = 5.5719 EKtot = 4.2520 EPtot = 1.3199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2801 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6000 EAMBER (non-restraint) = -0.2801 ------------------------------------------------------------------------------ NSTEP = 755 TIME(PS) = 0.755 TEMP(K) = 674.42 PRESS = 0.0 Etot = 5.3434 EKtot = 4.0206 EPtot = 1.3228 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2801 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6029 EAMBER (non-restraint) = -0.2801 ------------------------------------------------------------------------------ NSTEP = 756 TIME(PS) = 0.756 TEMP(K) = 641.54 PRESS = 0.0 Etot = 5.1499 EKtot = 3.8246 EPtot = 1.3253 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2802 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6055 EAMBER (non-restraint) = -0.2802 ------------------------------------------------------------------------------ NSTEP = 757 TIME(PS) = 0.757 TEMP(K) = 637.75 PRESS = 0.0 Etot = 5.1298 EKtot = 3.8020 EPtot = 1.3278 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2803 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6081 EAMBER (non-restraint) = -0.2803 ------------------------------------------------------------------------------ NSTEP = 758 TIME(PS) = 0.758 TEMP(K) = 667.21 PRESS = 0.0 Etot = 5.3078 EKtot = 3.9776 EPtot = 1.3301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2804 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6105 EAMBER (non-restraint) = -0.2804 ------------------------------------------------------------------------------ NSTEP = 759 TIME(PS) = 0.759 TEMP(K) = 687.54 PRESS = 0.0 Etot = 5.4315 EKtot = 4.0989 EPtot = 1.3327 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2804 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6131 EAMBER (non-restraint) = -0.2804 ------------------------------------------------------------------------------ NSTEP = 760 TIME(PS) = 0.760 TEMP(K) = 671.06 PRESS = 0.0 Etot = 5.3359 EKtot = 4.0006 EPtot = 1.3353 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2805 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6158 EAMBER (non-restraint) = -0.2805 ------------------------------------------------------------------------------ NSTEP = 761 TIME(PS) = 0.761 TEMP(K) = 666.34 PRESS = 0.0 Etot = 5.3102 EKtot = 3.9724 EPtot = 1.3378 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2805 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6183 EAMBER (non-restraint) = -0.2805 ------------------------------------------------------------------------------ NSTEP = 762 TIME(PS) = 0.762 TEMP(K) = 661.45 PRESS = 0.0 Etot = 5.2834 EKtot = 3.9433 EPtot = 1.3401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2806 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6207 EAMBER (non-restraint) = -0.2806 ------------------------------------------------------------------------------ NSTEP = 763 TIME(PS) = 0.763 TEMP(K) = 642.17 PRESS = 0.0 Etot = 5.1705 EKtot = 3.8283 EPtot = 1.3422 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2807 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6228 EAMBER (non-restraint) = -0.2807 ------------------------------------------------------------------------------ NSTEP = 764 TIME(PS) = 0.764 TEMP(K) = 633.72 PRESS = 0.0 Etot = 5.1221 EKtot = 3.7780 EPtot = 1.3441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2807 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6249 EAMBER (non-restraint) = -0.2807 ------------------------------------------------------------------------------ NSTEP = 765 TIME(PS) = 0.765 TEMP(K) = 616.92 PRESS = 0.0 Etot = 5.0238 EKtot = 3.6778 EPtot = 1.3460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2808 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6267 EAMBER (non-restraint) = -0.2808 ------------------------------------------------------------------------------ NSTEP = 766 TIME(PS) = 0.766 TEMP(K) = 607.62 PRESS = 0.0 Etot = 4.9697 EKtot = 3.6224 EPtot = 1.3474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6282 EAMBER (non-restraint) = -0.2809 ------------------------------------------------------------------------------ NSTEP = 767 TIME(PS) = 0.767 TEMP(K) = 594.47 PRESS = 0.0 Etot = 4.8926 EKtot = 3.5440 EPtot = 1.3486 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6296 EAMBER (non-restraint) = -0.2810 ------------------------------------------------------------------------------ NSTEP = 768 TIME(PS) = 0.768 TEMP(K) = 594.71 PRESS = 0.0 Etot = 4.8951 EKtot = 3.5454 EPtot = 1.3497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6307 EAMBER (non-restraint) = -0.2811 ------------------------------------------------------------------------------ NSTEP = 769 TIME(PS) = 0.769 TEMP(K) = 605.48 PRESS = 0.0 Etot = 4.9602 EKtot = 3.6096 EPtot = 1.3506 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6317 EAMBER (non-restraint) = -0.2811 ------------------------------------------------------------------------------ NSTEP = 770 TIME(PS) = 0.770 TEMP(K) = 582.27 PRESS = 0.0 Etot = 4.8229 EKtot = 3.4712 EPtot = 1.3516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6328 EAMBER (non-restraint) = -0.2812 ------------------------------------------------------------------------------ NSTEP = 771 TIME(PS) = 0.771 TEMP(K) = 566.67 PRESS = 0.0 Etot = 4.7310 EKtot = 3.3783 EPtot = 1.3527 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2813 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6340 EAMBER (non-restraint) = -0.2813 ------------------------------------------------------------------------------ NSTEP = 772 TIME(PS) = 0.772 TEMP(K) = 563.01 PRESS = 0.0 Etot = 4.7101 EKtot = 3.3564 EPtot = 1.3537 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2813 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6350 EAMBER (non-restraint) = -0.2813 ------------------------------------------------------------------------------ NSTEP = 773 TIME(PS) = 0.773 TEMP(K) = 567.16 PRESS = 0.0 Etot = 4.7357 EKtot = 3.3812 EPtot = 1.3545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2813 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6359 EAMBER (non-restraint) = -0.2813 ------------------------------------------------------------------------------ NSTEP = 774 TIME(PS) = 0.774 TEMP(K) = 584.46 PRESS = 0.0 Etot = 4.8399 EKtot = 3.4843 EPtot = 1.3557 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2813 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6370 EAMBER (non-restraint) = -0.2813 ------------------------------------------------------------------------------ NSTEP = 775 TIME(PS) = 0.775 TEMP(K) = 614.60 PRESS = 0.0 Etot = 5.0205 EKtot = 3.6640 EPtot = 1.3565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2813 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6378 EAMBER (non-restraint) = -0.2813 ------------------------------------------------------------------------------ NSTEP = 776 TIME(PS) = 0.776 TEMP(K) = 631.42 PRESS = 0.0 Etot = 5.1219 EKtot = 3.7642 EPtot = 1.3577 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6389 EAMBER (non-restraint) = -0.2812 ------------------------------------------------------------------------------ NSTEP = 777 TIME(PS) = 0.777 TEMP(K) = 608.19 PRESS = 0.0 Etot = 4.9846 EKtot = 3.6258 EPtot = 1.3588 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6400 EAMBER (non-restraint) = -0.2812 ------------------------------------------------------------------------------ NSTEP = 778 TIME(PS) = 0.778 TEMP(K) = 582.33 PRESS = 0.0 Etot = 4.8316 EKtot = 3.4716 EPtot = 1.3600 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6412 EAMBER (non-restraint) = -0.2812 ------------------------------------------------------------------------------ NSTEP = 779 TIME(PS) = 0.779 TEMP(K) = 589.14 PRESS = 0.0 Etot = 4.8737 EKtot = 3.5122 EPtot = 1.3614 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6426 EAMBER (non-restraint) = -0.2811 ------------------------------------------------------------------------------ NSTEP = 780 TIME(PS) = 0.780 TEMP(K) = 627.68 PRESS = 0.0 Etot = 5.1051 EKtot = 3.7420 EPtot = 1.3631 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6442 EAMBER (non-restraint) = -0.2811 ------------------------------------------------------------------------------ NSTEP = 781 TIME(PS) = 0.781 TEMP(K) = 652.75 PRESS = 0.0 Etot = 5.2564 EKtot = 3.8914 EPtot = 1.3650 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6461 EAMBER (non-restraint) = -0.2811 ------------------------------------------------------------------------------ NSTEP = 782 TIME(PS) = 0.782 TEMP(K) = 666.34 PRESS = 0.0 Etot = 5.3393 EKtot = 3.9724 EPtot = 1.3668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6479 EAMBER (non-restraint) = -0.2810 ------------------------------------------------------------------------------ NSTEP = 783 TIME(PS) = 0.783 TEMP(K) = 674.14 PRESS = 0.0 Etot = 5.3877 EKtot = 4.0189 EPtot = 1.3687 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6497 EAMBER (non-restraint) = -0.2810 ------------------------------------------------------------------------------ NSTEP = 784 TIME(PS) = 0.784 TEMP(K) = 661.60 PRESS = 0.0 Etot = 5.3149 EKtot = 3.9442 EPtot = 1.3707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6516 EAMBER (non-restraint) = -0.2810 ------------------------------------------------------------------------------ NSTEP = 785 TIME(PS) = 0.785 TEMP(K) = 644.03 PRESS = 0.0 Etot = 5.2118 EKtot = 3.8395 EPtot = 1.3724 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6534 EAMBER (non-restraint) = -0.2810 ------------------------------------------------------------------------------ NSTEP = 786 TIME(PS) = 0.786 TEMP(K) = 640.21 PRESS = 0.0 Etot = 5.1909 EKtot = 3.8167 EPtot = 1.3742 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6551 EAMBER (non-restraint) = -0.2809 ------------------------------------------------------------------------------ NSTEP = 787 TIME(PS) = 0.787 TEMP(K) = 644.72 PRESS = 0.0 Etot = 5.2196 EKtot = 3.8435 EPtot = 1.3761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6570 EAMBER (non-restraint) = -0.2809 ------------------------------------------------------------------------------ NSTEP = 788 TIME(PS) = 0.788 TEMP(K) = 655.67 PRESS = 0.0 Etot = 5.2866 EKtot = 3.9088 EPtot = 1.3778 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6586 EAMBER (non-restraint) = -0.2809 ------------------------------------------------------------------------------ NSTEP = 789 TIME(PS) = 0.789 TEMP(K) = 672.25 PRESS = 0.0 Etot = 5.3872 EKtot = 4.0076 EPtot = 1.3795 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6604 EAMBER (non-restraint) = -0.2809 ------------------------------------------------------------------------------ NSTEP = 790 TIME(PS) = 0.790 TEMP(K) = 669.93 PRESS = 0.0 Etot = 5.3750 EKtot = 3.9939 EPtot = 1.3812 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6620 EAMBER (non-restraint) = -0.2809 ------------------------------------------------------------------------------ NSTEP = 791 TIME(PS) = 0.791 TEMP(K) = 671.62 PRESS = 0.0 Etot = 5.3865 EKtot = 4.0039 EPtot = 1.3826 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6635 EAMBER (non-restraint) = -0.2809 ------------------------------------------------------------------------------ NSTEP = 792 TIME(PS) = 0.792 TEMP(K) = 675.71 PRESS = 0.0 Etot = 5.4126 EKtot = 4.0283 EPtot = 1.3843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6652 EAMBER (non-restraint) = -0.2809 ------------------------------------------------------------------------------ NSTEP = 793 TIME(PS) = 0.793 TEMP(K) = 685.44 PRESS = 0.0 Etot = 5.4721 EKtot = 4.0863 EPtot = 1.3858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6668 EAMBER (non-restraint) = -0.2810 ------------------------------------------------------------------------------ NSTEP = 794 TIME(PS) = 0.794 TEMP(K) = 711.34 PRESS = 0.0 Etot = 5.6281 EKtot = 4.2407 EPtot = 1.3874 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6684 EAMBER (non-restraint) = -0.2810 ------------------------------------------------------------------------------ NSTEP = 795 TIME(PS) = 0.795 TEMP(K) = 712.59 PRESS = 0.0 Etot = 5.6372 EKtot = 4.2481 EPtot = 1.3890 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6701 EAMBER (non-restraint) = -0.2810 ------------------------------------------------------------------------------ NSTEP = 796 TIME(PS) = 0.796 TEMP(K) = 709.46 PRESS = 0.0 Etot = 5.6202 EKtot = 4.2295 EPtot = 1.3907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6718 EAMBER (non-restraint) = -0.2811 ------------------------------------------------------------------------------ NSTEP = 797 TIME(PS) = 0.797 TEMP(K) = 730.44 PRESS = 0.0 Etot = 5.7471 EKtot = 4.3546 EPtot = 1.3925 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6736 EAMBER (non-restraint) = -0.2811 ------------------------------------------------------------------------------ NSTEP = 798 TIME(PS) = 0.798 TEMP(K) = 719.62 PRESS = 0.0 Etot = 5.6844 EKtot = 4.2901 EPtot = 1.3943 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6755 EAMBER (non-restraint) = -0.2812 ------------------------------------------------------------------------------ NSTEP = 799 TIME(PS) = 0.799 TEMP(K) = 709.60 PRESS = 0.0 Etot = 5.6265 EKtot = 4.2304 EPtot = 1.3961 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6773 EAMBER (non-restraint) = -0.2812 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 731.61 PRESS = 0.0 Etot = 5.7595 EKtot = 4.3615 EPtot = 1.3980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6792 EAMBER (non-restraint) = -0.2812 ------------------------------------------------------------------------------ NSTEP = 801 TIME(PS) = 0.801 TEMP(K) = 742.36 PRESS = 0.0 Etot = 5.8256 EKtot = 4.4256 EPtot = 1.4000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6812 EAMBER (non-restraint) = -0.2812 ------------------------------------------------------------------------------ NSTEP = 802 TIME(PS) = 0.802 TEMP(K) = 754.50 PRESS = 0.0 Etot = 5.8999 EKtot = 4.4980 EPtot = 1.4019 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6831 EAMBER (non-restraint) = -0.2812 ------------------------------------------------------------------------------ NSTEP = 803 TIME(PS) = 0.803 TEMP(K) = 782.57 PRESS = 0.0 Etot = 6.0693 EKtot = 4.6653 EPtot = 1.4039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2813 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6852 EAMBER (non-restraint) = -0.2813 ------------------------------------------------------------------------------ NSTEP = 804 TIME(PS) = 0.804 TEMP(K) = 805.88 PRESS = 0.0 Etot = 6.2103 EKtot = 4.8043 EPtot = 1.4060 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6873 EAMBER (non-restraint) = -0.2814 ------------------------------------------------------------------------------ NSTEP = 805 TIME(PS) = 0.805 TEMP(K) = 803.65 PRESS = 0.0 Etot = 6.1987 EKtot = 4.7910 EPtot = 1.4077 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6892 EAMBER (non-restraint) = -0.2814 ------------------------------------------------------------------------------ NSTEP = 806 TIME(PS) = 0.806 TEMP(K) = 788.99 PRESS = 0.0 Etot = 6.1131 EKtot = 4.7036 EPtot = 1.4095 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6910 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 807 TIME(PS) = 0.807 TEMP(K) = 771.32 PRESS = 0.0 Etot = 6.0094 EKtot = 4.5983 EPtot = 1.4112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6927 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 808 TIME(PS) = 0.808 TEMP(K) = 757.35 PRESS = 0.0 Etot = 5.9278 EKtot = 4.5150 EPtot = 1.4128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6943 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 809 TIME(PS) = 0.809 TEMP(K) = 760.28 PRESS = 0.0 Etot = 5.9470 EKtot = 4.5325 EPtot = 1.4146 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6961 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 810 TIME(PS) = 0.810 TEMP(K) = 778.11 PRESS = 0.0 Etot = 6.0548 EKtot = 4.6388 EPtot = 1.4161 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6976 EAMBER (non-restraint) = -0.2816 ------------------------------------------------------------------------------ NSTEP = 811 TIME(PS) = 0.811 TEMP(K) = 770.67 PRESS = 0.0 Etot = 6.0120 EKtot = 4.5944 EPtot = 1.4176 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6992 EAMBER (non-restraint) = -0.2816 ------------------------------------------------------------------------------ NSTEP = 812 TIME(PS) = 0.812 TEMP(K) = 742.84 PRESS = 0.0 Etot = 5.8477 EKtot = 4.4285 EPtot = 1.4192 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7008 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 813 TIME(PS) = 0.813 TEMP(K) = 730.89 PRESS = 0.0 Etot = 5.7780 EKtot = 4.3572 EPtot = 1.4207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7022 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 814 TIME(PS) = 0.814 TEMP(K) = 716.72 PRESS = 0.0 Etot = 5.6951 EKtot = 4.2728 EPtot = 1.4223 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7038 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 815 TIME(PS) = 0.815 TEMP(K) = 685.31 PRESS = 0.0 Etot = 5.5094 EKtot = 4.0855 EPtot = 1.4238 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7054 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 816 TIME(PS) = 0.816 TEMP(K) = 675.87 PRESS = 0.0 Etot = 5.4547 EKtot = 4.0292 EPtot = 1.4255 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7070 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 817 TIME(PS) = 0.817 TEMP(K) = 679.05 PRESS = 0.0 Etot = 5.4758 EKtot = 4.0482 EPtot = 1.4276 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7091 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 818 TIME(PS) = 0.818 TEMP(K) = 683.34 PRESS = 0.0 Etot = 5.5032 EKtot = 4.0738 EPtot = 1.4295 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7110 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 819 TIME(PS) = 0.819 TEMP(K) = 674.45 PRESS = 0.0 Etot = 5.4522 EKtot = 4.0208 EPtot = 1.4314 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7128 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 820 TIME(PS) = 0.820 TEMP(K) = 653.86 PRESS = 0.0 Etot = 5.3310 EKtot = 3.8981 EPtot = 1.4329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7144 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 821 TIME(PS) = 0.821 TEMP(K) = 646.43 PRESS = 0.0 Etot = 5.2883 EKtot = 3.8537 EPtot = 1.4345 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7160 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 822 TIME(PS) = 0.822 TEMP(K) = 649.57 PRESS = 0.0 Etot = 5.3085 EKtot = 3.8725 EPtot = 1.4360 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7175 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 823 TIME(PS) = 0.823 TEMP(K) = 649.24 PRESS = 0.0 Etot = 5.3081 EKtot = 3.8705 EPtot = 1.4377 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7192 EAMBER (non-restraint) = -0.2816 ------------------------------------------------------------------------------ NSTEP = 824 TIME(PS) = 0.824 TEMP(K) = 643.08 PRESS = 0.0 Etot = 5.2732 EKtot = 3.8338 EPtot = 1.4394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7209 EAMBER (non-restraint) = -0.2816 ------------------------------------------------------------------------------ NSTEP = 825 TIME(PS) = 0.825 TEMP(K) = 656.19 PRESS = 0.0 Etot = 5.3533 EKtot = 3.9119 EPtot = 1.4414 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7230 EAMBER (non-restraint) = -0.2816 ------------------------------------------------------------------------------ NSTEP = 826 TIME(PS) = 0.826 TEMP(K) = 674.88 PRESS = 0.0 Etot = 5.4669 EKtot = 4.0233 EPtot = 1.4435 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7251 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 827 TIME(PS) = 0.827 TEMP(K) = 685.42 PRESS = 0.0 Etot = 5.5318 EKtot = 4.0862 EPtot = 1.4456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7271 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 828 TIME(PS) = 0.828 TEMP(K) = 678.17 PRESS = 0.0 Etot = 5.4906 EKtot = 4.0429 EPtot = 1.4477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7292 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 829 TIME(PS) = 0.829 TEMP(K) = 644.54 PRESS = 0.0 Etot = 5.2924 EKtot = 3.8425 EPtot = 1.4499 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7314 EAMBER (non-restraint) = -0.2814 ------------------------------------------------------------------------------ NSTEP = 830 TIME(PS) = 0.830 TEMP(K) = 601.02 PRESS = 0.0 Etot = 5.0350 EKtot = 3.5830 EPtot = 1.4520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7334 EAMBER (non-restraint) = -0.2814 ------------------------------------------------------------------------------ NSTEP = 831 TIME(PS) = 0.831 TEMP(K) = 578.24 PRESS = 0.0 Etot = 4.9014 EKtot = 3.4472 EPtot = 1.4542 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7356 EAMBER (non-restraint) = -0.2814 ------------------------------------------------------------------------------ NSTEP = 832 TIME(PS) = 0.832 TEMP(K) = 577.61 PRESS = 0.0 Etot = 4.9000 EKtot = 3.4434 EPtot = 1.4566 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7380 EAMBER (non-restraint) = -0.2814 ------------------------------------------------------------------------------ NSTEP = 833 TIME(PS) = 0.833 TEMP(K) = 569.40 PRESS = 0.0 Etot = 4.8534 EKtot = 3.3945 EPtot = 1.4589 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2813 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7402 EAMBER (non-restraint) = -0.2813 ------------------------------------------------------------------------------ NSTEP = 834 TIME(PS) = 0.834 TEMP(K) = 564.55 PRESS = 0.0 Etot = 4.8269 EKtot = 3.3656 EPtot = 1.4613 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7426 EAMBER (non-restraint) = -0.2812 ------------------------------------------------------------------------------ NSTEP = 835 TIME(PS) = 0.835 TEMP(K) = 565.67 PRESS = 0.0 Etot = 4.8361 EKtot = 3.3723 EPtot = 1.4639 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7450 EAMBER (non-restraint) = -0.2812 ------------------------------------------------------------------------------ NSTEP = 836 TIME(PS) = 0.836 TEMP(K) = 559.53 PRESS = 0.0 Etot = 4.8023 EKtot = 3.3357 EPtot = 1.4666 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7477 EAMBER (non-restraint) = -0.2810 ------------------------------------------------------------------------------ NSTEP = 837 TIME(PS) = 0.837 TEMP(K) = 569.16 PRESS = 0.0 Etot = 4.8626 EKtot = 3.3931 EPtot = 1.4695 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7504 EAMBER (non-restraint) = -0.2809 ------------------------------------------------------------------------------ NSTEP = 838 TIME(PS) = 0.838 TEMP(K) = 566.24 PRESS = 0.0 Etot = 4.8482 EKtot = 3.3757 EPtot = 1.4725 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2808 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7533 EAMBER (non-restraint) = -0.2808 ------------------------------------------------------------------------------ NSTEP = 839 TIME(PS) = 0.839 TEMP(K) = 572.49 PRESS = 0.0 Etot = 4.8883 EKtot = 3.4129 EPtot = 1.4754 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2807 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7561 EAMBER (non-restraint) = -0.2807 ------------------------------------------------------------------------------ NSTEP = 840 TIME(PS) = 0.840 TEMP(K) = 607.35 PRESS = 0.0 Etot = 5.0989 EKtot = 3.6208 EPtot = 1.4781 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2807 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7587 EAMBER (non-restraint) = -0.2807 ------------------------------------------------------------------------------ NSTEP = 841 TIME(PS) = 0.841 TEMP(K) = 628.42 PRESS = 0.0 Etot = 5.2273 EKtot = 3.7464 EPtot = 1.4809 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2806 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7615 EAMBER (non-restraint) = -0.2806 ------------------------------------------------------------------------------ NSTEP = 842 TIME(PS) = 0.842 TEMP(K) = 648.49 PRESS = 0.0 Etot = 5.3497 EKtot = 3.8660 EPtot = 1.4837 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2805 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7641 EAMBER (non-restraint) = -0.2805 ------------------------------------------------------------------------------ NSTEP = 843 TIME(PS) = 0.843 TEMP(K) = 653.14 PRESS = 0.0 Etot = 5.3802 EKtot = 3.8937 EPtot = 1.4864 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2804 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7668 EAMBER (non-restraint) = -0.2804 ------------------------------------------------------------------------------ NSTEP = 844 TIME(PS) = 0.844 TEMP(K) = 639.58 PRESS = 0.0 Etot = 5.3021 EKtot = 3.8129 EPtot = 1.4892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2803 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7695 EAMBER (non-restraint) = -0.2803 ------------------------------------------------------------------------------ NSTEP = 845 TIME(PS) = 0.845 TEMP(K) = 635.83 PRESS = 0.0 Etot = 5.2824 EKtot = 3.7905 EPtot = 1.4919 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2802 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7720 EAMBER (non-restraint) = -0.2802 ------------------------------------------------------------------------------ NSTEP = 846 TIME(PS) = 0.846 TEMP(K) = 639.37 PRESS = 0.0 Etot = 5.3061 EKtot = 3.8116 EPtot = 1.4944 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2801 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7745 EAMBER (non-restraint) = -0.2801 ------------------------------------------------------------------------------ NSTEP = 847 TIME(PS) = 0.847 TEMP(K) = 660.64 PRESS = 0.0 Etot = 5.4355 EKtot = 3.9385 EPtot = 1.4970 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2800 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7770 EAMBER (non-restraint) = -0.2800 ------------------------------------------------------------------------------ NSTEP = 848 TIME(PS) = 0.848 TEMP(K) = 675.57 PRESS = 0.0 Etot = 5.5267 EKtot = 4.0274 EPtot = 1.4993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2800 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7792 EAMBER (non-restraint) = -0.2800 ------------------------------------------------------------------------------ NSTEP = 849 TIME(PS) = 0.849 TEMP(K) = 678.68 PRESS = 0.0 Etot = 5.5476 EKtot = 4.0460 EPtot = 1.5016 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2799 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7815 EAMBER (non-restraint) = -0.2799 ------------------------------------------------------------------------------ NSTEP = 850 TIME(PS) = 0.850 TEMP(K) = 685.25 PRESS = 0.0 Etot = 5.5893 EKtot = 4.0851 EPtot = 1.5041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2799 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7840 EAMBER (non-restraint) = -0.2799 ------------------------------------------------------------------------------ NSTEP = 851 TIME(PS) = 0.851 TEMP(K) = 688.82 PRESS = 0.0 Etot = 5.6131 EKtot = 4.1064 EPtot = 1.5067 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2798 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7865 EAMBER (non-restraint) = -0.2798 ------------------------------------------------------------------------------ NSTEP = 852 TIME(PS) = 0.852 TEMP(K) = 684.21 PRESS = 0.0 Etot = 5.5883 EKtot = 4.0790 EPtot = 1.5093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2797 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7890 EAMBER (non-restraint) = -0.2797 ------------------------------------------------------------------------------ NSTEP = 853 TIME(PS) = 0.853 TEMP(K) = 662.25 PRESS = 0.0 Etot = 5.4601 EKtot = 3.9481 EPtot = 1.5120 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7917 EAMBER (non-restraint) = -0.2796 ------------------------------------------------------------------------------ NSTEP = 854 TIME(PS) = 0.854 TEMP(K) = 633.09 PRESS = 0.0 Etot = 5.2889 EKtot = 3.7742 EPtot = 1.5147 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7943 EAMBER (non-restraint) = -0.2796 ------------------------------------------------------------------------------ NSTEP = 855 TIME(PS) = 0.855 TEMP(K) = 616.47 PRESS = 0.0 Etot = 5.1925 EKtot = 3.6751 EPtot = 1.5174 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2795 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7969 EAMBER (non-restraint) = -0.2795 ------------------------------------------------------------------------------ NSTEP = 856 TIME(PS) = 0.856 TEMP(K) = 621.97 PRESS = 0.0 Etot = 5.2282 EKtot = 3.7079 EPtot = 1.5202 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2795 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7997 EAMBER (non-restraint) = -0.2795 ------------------------------------------------------------------------------ NSTEP = 857 TIME(PS) = 0.857 TEMP(K) = 636.89 PRESS = 0.0 Etot = 5.3199 EKtot = 3.7969 EPtot = 1.5230 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8024 EAMBER (non-restraint) = -0.2794 ------------------------------------------------------------------------------ NSTEP = 858 TIME(PS) = 0.858 TEMP(K) = 644.44 PRESS = 0.0 Etot = 5.3676 EKtot = 3.8419 EPtot = 1.5257 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8050 EAMBER (non-restraint) = -0.2794 ------------------------------------------------------------------------------ NSTEP = 859 TIME(PS) = 0.859 TEMP(K) = 650.37 PRESS = 0.0 Etot = 5.4053 EKtot = 3.8772 EPtot = 1.5281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8074 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 860 TIME(PS) = 0.860 TEMP(K) = 648.38 PRESS = 0.0 Etot = 5.3957 EKtot = 3.8654 EPtot = 1.5304 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8096 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 861 TIME(PS) = 0.861 TEMP(K) = 631.05 PRESS = 0.0 Etot = 5.2945 EKtot = 3.7621 EPtot = 1.5325 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8117 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 862 TIME(PS) = 0.862 TEMP(K) = 634.68 PRESS = 0.0 Etot = 5.3181 EKtot = 3.7837 EPtot = 1.5344 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8137 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 863 TIME(PS) = 0.863 TEMP(K) = 648.30 PRESS = 0.0 Etot = 5.4012 EKtot = 3.8649 EPtot = 1.5363 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8156 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 864 TIME(PS) = 0.864 TEMP(K) = 638.25 PRESS = 0.0 Etot = 5.3434 EKtot = 3.8050 EPtot = 1.5384 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8177 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 865 TIME(PS) = 0.865 TEMP(K) = 637.52 PRESS = 0.0 Etot = 5.3409 EKtot = 3.8006 EPtot = 1.5403 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8196 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 866 TIME(PS) = 0.866 TEMP(K) = 648.54 PRESS = 0.0 Etot = 5.4087 EKtot = 3.8663 EPtot = 1.5424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8217 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 867 TIME(PS) = 0.867 TEMP(K) = 646.85 PRESS = 0.0 Etot = 5.4008 EKtot = 3.8563 EPtot = 1.5445 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8238 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 868 TIME(PS) = 0.868 TEMP(K) = 630.34 PRESS = 0.0 Etot = 5.3043 EKtot = 3.7578 EPtot = 1.5464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8258 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 869 TIME(PS) = 0.869 TEMP(K) = 630.86 PRESS = 0.0 Etot = 5.3091 EKtot = 3.7609 EPtot = 1.5482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8276 EAMBER (non-restraint) = -0.2794 ------------------------------------------------------------------------------ NSTEP = 870 TIME(PS) = 0.870 TEMP(K) = 652.29 PRESS = 0.0 Etot = 5.4388 EKtot = 3.8887 EPtot = 1.5501 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8295 EAMBER (non-restraint) = -0.2794 ------------------------------------------------------------------------------ NSTEP = 871 TIME(PS) = 0.871 TEMP(K) = 651.24 PRESS = 0.0 Etot = 5.4347 EKtot = 3.8824 EPtot = 1.5522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8316 EAMBER (non-restraint) = -0.2794 ------------------------------------------------------------------------------ NSTEP = 872 TIME(PS) = 0.872 TEMP(K) = 656.50 PRESS = 0.0 Etot = 5.4678 EKtot = 3.9137 EPtot = 1.5541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8334 EAMBER (non-restraint) = -0.2794 ------------------------------------------------------------------------------ NSTEP = 873 TIME(PS) = 0.873 TEMP(K) = 672.16 PRESS = 0.0 Etot = 5.5634 EKtot = 4.0071 EPtot = 1.5562 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8356 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 874 TIME(PS) = 0.874 TEMP(K) = 672.39 PRESS = 0.0 Etot = 5.5667 EKtot = 4.0085 EPtot = 1.5582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8375 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 875 TIME(PS) = 0.875 TEMP(K) = 682.37 PRESS = 0.0 Etot = 5.6280 EKtot = 4.0680 EPtot = 1.5600 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8394 EAMBER (non-restraint) = -0.2794 ------------------------------------------------------------------------------ NSTEP = 876 TIME(PS) = 0.876 TEMP(K) = 684.55 PRESS = 0.0 Etot = 5.6430 EKtot = 4.0810 EPtot = 1.5620 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8413 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 877 TIME(PS) = 0.877 TEMP(K) = 690.92 PRESS = 0.0 Etot = 5.6828 EKtot = 4.1190 EPtot = 1.5638 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8432 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 878 TIME(PS) = 0.878 TEMP(K) = 703.85 PRESS = 0.0 Etot = 5.7618 EKtot = 4.1960 EPtot = 1.5658 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8451 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 879 TIME(PS) = 0.879 TEMP(K) = 693.80 PRESS = 0.0 Etot = 5.7041 EKtot = 4.1362 EPtot = 1.5679 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8472 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 880 TIME(PS) = 0.880 TEMP(K) = 684.78 PRESS = 0.0 Etot = 5.6524 EKtot = 4.0823 EPtot = 1.5700 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8492 EAMBER (non-restraint) = -0.2792 ------------------------------------------------------------------------------ NSTEP = 881 TIME(PS) = 0.881 TEMP(K) = 677.94 PRESS = 0.0 Etot = 5.6139 EKtot = 4.0416 EPtot = 1.5723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8514 EAMBER (non-restraint) = -0.2792 ------------------------------------------------------------------------------ NSTEP = 882 TIME(PS) = 0.882 TEMP(K) = 658.61 PRESS = 0.0 Etot = 5.5007 EKtot = 3.9264 EPtot = 1.5744 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2791 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8535 EAMBER (non-restraint) = -0.2791 ------------------------------------------------------------------------------ NSTEP = 883 TIME(PS) = 0.883 TEMP(K) = 639.65 PRESS = 0.0 Etot = 5.3899 EKtot = 3.8133 EPtot = 1.5765 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2791 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8556 EAMBER (non-restraint) = -0.2791 ------------------------------------------------------------------------------ NSTEP = 884 TIME(PS) = 0.884 TEMP(K) = 642.78 PRESS = 0.0 Etot = 5.4106 EKtot = 3.8320 EPtot = 1.5786 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8576 EAMBER (non-restraint) = -0.2790 ------------------------------------------------------------------------------ NSTEP = 885 TIME(PS) = 0.885 TEMP(K) = 663.43 PRESS = 0.0 Etot = 5.5359 EKtot = 3.9551 EPtot = 1.5808 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8599 EAMBER (non-restraint) = -0.2790 ------------------------------------------------------------------------------ NSTEP = 886 TIME(PS) = 0.886 TEMP(K) = 683.07 PRESS = 0.0 Etot = 5.6552 EKtot = 4.0722 EPtot = 1.5830 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8620 EAMBER (non-restraint) = -0.2790 ------------------------------------------------------------------------------ NSTEP = 887 TIME(PS) = 0.887 TEMP(K) = 694.35 PRESS = 0.0 Etot = 5.7247 EKtot = 4.1394 EPtot = 1.5852 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8642 EAMBER (non-restraint) = -0.2790 ------------------------------------------------------------------------------ NSTEP = 888 TIME(PS) = 0.888 TEMP(K) = 689.63 PRESS = 0.0 Etot = 5.6988 EKtot = 4.1113 EPtot = 1.5875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8665 EAMBER (non-restraint) = -0.2790 ------------------------------------------------------------------------------ NSTEP = 889 TIME(PS) = 0.889 TEMP(K) = 674.70 PRESS = 0.0 Etot = 5.6118 EKtot = 4.0223 EPtot = 1.5895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8685 EAMBER (non-restraint) = -0.2790 ------------------------------------------------------------------------------ NSTEP = 890 TIME(PS) = 0.890 TEMP(K) = 671.71 PRESS = 0.0 Etot = 5.5957 EKtot = 4.0044 EPtot = 1.5912 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8702 EAMBER (non-restraint) = -0.2790 ------------------------------------------------------------------------------ NSTEP = 891 TIME(PS) = 0.891 TEMP(K) = 693.43 PRESS = 0.0 Etot = 5.7269 EKtot = 4.1339 EPtot = 1.5930 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2791 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8720 EAMBER (non-restraint) = -0.2791 ------------------------------------------------------------------------------ NSTEP = 892 TIME(PS) = 0.892 TEMP(K) = 701.94 PRESS = 0.0 Etot = 5.7795 EKtot = 4.1846 EPtot = 1.5949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2791 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8740 EAMBER (non-restraint) = -0.2791 ------------------------------------------------------------------------------ NSTEP = 893 TIME(PS) = 0.893 TEMP(K) = 685.31 PRESS = 0.0 Etot = 5.6823 EKtot = 4.0855 EPtot = 1.5968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8760 EAMBER (non-restraint) = -0.2792 ------------------------------------------------------------------------------ NSTEP = 894 TIME(PS) = 0.894 TEMP(K) = 675.30 PRESS = 0.0 Etot = 5.6245 EKtot = 4.0259 EPtot = 1.5986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8778 EAMBER (non-restraint) = -0.2792 ------------------------------------------------------------------------------ NSTEP = 895 TIME(PS) = 0.895 TEMP(K) = 681.26 PRESS = 0.0 Etot = 5.6619 EKtot = 4.0614 EPtot = 1.6005 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8797 EAMBER (non-restraint) = -0.2792 ------------------------------------------------------------------------------ NSTEP = 896 TIME(PS) = 0.896 TEMP(K) = 697.40 PRESS = 0.0 Etot = 5.7601 EKtot = 4.1576 EPtot = 1.6025 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8818 EAMBER (non-restraint) = -0.2792 ------------------------------------------------------------------------------ NSTEP = 897 TIME(PS) = 0.897 TEMP(K) = 709.08 PRESS = 0.0 Etot = 5.8320 EKtot = 4.2272 EPtot = 1.6048 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8841 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 898 TIME(PS) = 0.898 TEMP(K) = 693.42 PRESS = 0.0 Etot = 5.7411 EKtot = 4.1339 EPtot = 1.6073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8865 EAMBER (non-restraint) = -0.2792 ------------------------------------------------------------------------------ NSTEP = 899 TIME(PS) = 0.899 TEMP(K) = 677.90 PRESS = 0.0 Etot = 5.6510 EKtot = 4.0413 EPtot = 1.6097 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8889 EAMBER (non-restraint) = -0.2792 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 0.900 TEMP(K) = 679.60 PRESS = 0.0 Etot = 5.6633 EKtot = 4.0515 EPtot = 1.6118 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8911 EAMBER (non-restraint) = -0.2792 ------------------------------------------------------------------------------ NSTEP = 901 TIME(PS) = 0.901 TEMP(K) = 674.82 PRESS = 0.0 Etot = 5.6370 EKtot = 4.0230 EPtot = 1.6140 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8932 EAMBER (non-restraint) = -0.2792 ------------------------------------------------------------------------------ NSTEP = 902 TIME(PS) = 0.902 TEMP(K) = 677.06 PRESS = 0.0 Etot = 5.6524 EKtot = 4.0364 EPtot = 1.6160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8952 EAMBER (non-restraint) = -0.2792 ------------------------------------------------------------------------------ NSTEP = 903 TIME(PS) = 0.903 TEMP(K) = 680.76 PRESS = 0.0 Etot = 5.6764 EKtot = 4.0584 EPtot = 1.6181 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8973 EAMBER (non-restraint) = -0.2792 ------------------------------------------------------------------------------ NSTEP = 904 TIME(PS) = 0.904 TEMP(K) = 686.04 PRESS = 0.0 Etot = 5.7098 EKtot = 4.0899 EPtot = 1.6199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8991 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 905 TIME(PS) = 0.905 TEMP(K) = 685.64 PRESS = 0.0 Etot = 5.7092 EKtot = 4.0875 EPtot = 1.6217 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9009 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 906 TIME(PS) = 0.906 TEMP(K) = 680.87 PRESS = 0.0 Etot = 5.6823 EKtot = 4.0590 EPtot = 1.6232 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9025 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 907 TIME(PS) = 0.907 TEMP(K) = 679.96 PRESS = 0.0 Etot = 5.6785 EKtot = 4.0537 EPtot = 1.6249 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9042 EAMBER (non-restraint) = -0.2794 ------------------------------------------------------------------------------ NSTEP = 908 TIME(PS) = 0.908 TEMP(K) = 679.50 PRESS = 0.0 Etot = 5.6775 EKtot = 4.0509 EPtot = 1.6266 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9060 EAMBER (non-restraint) = -0.2794 ------------------------------------------------------------------------------ NSTEP = 909 TIME(PS) = 0.909 TEMP(K) = 679.49 PRESS = 0.0 Etot = 5.6792 EKtot = 4.0508 EPtot = 1.6284 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2795 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9078 EAMBER (non-restraint) = -0.2795 ------------------------------------------------------------------------------ NSTEP = 910 TIME(PS) = 0.910 TEMP(K) = 689.83 PRESS = 0.0 Etot = 5.7426 EKtot = 4.1125 EPtot = 1.6301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2795 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9096 EAMBER (non-restraint) = -0.2795 ------------------------------------------------------------------------------ NSTEP = 911 TIME(PS) = 0.911 TEMP(K) = 712.60 PRESS = 0.0 Etot = 5.8799 EKtot = 4.2482 EPtot = 1.6317 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2795 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9112 EAMBER (non-restraint) = -0.2795 ------------------------------------------------------------------------------ NSTEP = 912 TIME(PS) = 0.912 TEMP(K) = 716.69 PRESS = 0.0 Etot = 5.9060 EKtot = 4.2726 EPtot = 1.6335 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9130 EAMBER (non-restraint) = -0.2796 ------------------------------------------------------------------------------ NSTEP = 913 TIME(PS) = 0.913 TEMP(K) = 720.24 PRESS = 0.0 Etot = 5.9292 EKtot = 4.2938 EPtot = 1.6354 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9150 EAMBER (non-restraint) = -0.2796 ------------------------------------------------------------------------------ NSTEP = 914 TIME(PS) = 0.914 TEMP(K) = 748.56 PRESS = 0.0 Etot = 6.0999 EKtot = 4.4626 EPtot = 1.6373 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9169 EAMBER (non-restraint) = -0.2796 ------------------------------------------------------------------------------ NSTEP = 915 TIME(PS) = 0.915 TEMP(K) = 755.49 PRESS = 0.0 Etot = 6.1431 EKtot = 4.5039 EPtot = 1.6392 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9188 EAMBER (non-restraint) = -0.2796 ------------------------------------------------------------------------------ NSTEP = 916 TIME(PS) = 0.916 TEMP(K) = 742.41 PRESS = 0.0 Etot = 6.0673 EKtot = 4.4259 EPtot = 1.6414 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9210 EAMBER (non-restraint) = -0.2796 ------------------------------------------------------------------------------ NSTEP = 917 TIME(PS) = 0.917 TEMP(K) = 738.10 PRESS = 0.0 Etot = 6.0439 EKtot = 4.4003 EPtot = 1.6436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9232 EAMBER (non-restraint) = -0.2796 ------------------------------------------------------------------------------ NSTEP = 918 TIME(PS) = 0.918 TEMP(K) = 751.00 PRESS = 0.0 Etot = 6.1229 EKtot = 4.4771 EPtot = 1.6458 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9254 EAMBER (non-restraint) = -0.2796 ------------------------------------------------------------------------------ NSTEP = 919 TIME(PS) = 0.919 TEMP(K) = 775.41 PRESS = 0.0 Etot = 6.2707 EKtot = 4.6227 EPtot = 1.6480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9276 EAMBER (non-restraint) = -0.2796 ------------------------------------------------------------------------------ NSTEP = 920 TIME(PS) = 0.920 TEMP(K) = 786.16 PRESS = 0.0 Etot = 6.3364 EKtot = 4.6868 EPtot = 1.6497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9293 EAMBER (non-restraint) = -0.2796 ------------------------------------------------------------------------------ NSTEP = 921 TIME(PS) = 0.921 TEMP(K) = 790.24 PRESS = 0.0 Etot = 6.3622 EKtot = 4.7111 EPtot = 1.6511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2797 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9308 EAMBER (non-restraint) = -0.2797 ------------------------------------------------------------------------------ NSTEP = 922 TIME(PS) = 0.922 TEMP(K) = 786.17 PRESS = 0.0 Etot = 6.3391 EKtot = 4.6868 EPtot = 1.6523 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2797 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9320 EAMBER (non-restraint) = -0.2797 ------------------------------------------------------------------------------ NSTEP = 923 TIME(PS) = 0.923 TEMP(K) = 777.20 PRESS = 0.0 Etot = 6.2869 EKtot = 4.6333 EPtot = 1.6536 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2798 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9334 EAMBER (non-restraint) = -0.2798 ------------------------------------------------------------------------------ NSTEP = 924 TIME(PS) = 0.924 TEMP(K) = 779.38 PRESS = 0.0 Etot = 6.3011 EKtot = 4.6463 EPtot = 1.6547 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2798 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9345 EAMBER (non-restraint) = -0.2798 ------------------------------------------------------------------------------ NSTEP = 925 TIME(PS) = 0.925 TEMP(K) = 783.28 PRESS = 0.0 Etot = 6.3255 EKtot = 4.6696 EPtot = 1.6559 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2799 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9358 EAMBER (non-restraint) = -0.2799 ------------------------------------------------------------------------------ NSTEP = 926 TIME(PS) = 0.926 TEMP(K) = 778.19 PRESS = 0.0 Etot = 6.2966 EKtot = 4.6392 EPtot = 1.6573 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2800 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9373 EAMBER (non-restraint) = -0.2800 ------------------------------------------------------------------------------ NSTEP = 927 TIME(PS) = 0.927 TEMP(K) = 775.47 PRESS = 0.0 Etot = 6.2819 EKtot = 4.6230 EPtot = 1.6589 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2801 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9390 EAMBER (non-restraint) = -0.2801 ------------------------------------------------------------------------------ NSTEP = 928 TIME(PS) = 0.928 TEMP(K) = 754.41 PRESS = 0.0 Etot = 6.1579 EKtot = 4.4975 EPtot = 1.6604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2802 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9406 EAMBER (non-restraint) = -0.2802 ------------------------------------------------------------------------------ NSTEP = 929 TIME(PS) = 0.929 TEMP(K) = 731.30 PRESS = 0.0 Etot = 6.0212 EKtot = 4.3597 EPtot = 1.6615 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2804 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9419 EAMBER (non-restraint) = -0.2804 ------------------------------------------------------------------------------ NSTEP = 930 TIME(PS) = 0.930 TEMP(K) = 749.26 PRESS = 0.0 Etot = 6.1295 EKtot = 4.4668 EPtot = 1.6627 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2806 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9433 EAMBER (non-restraint) = -0.2806 ------------------------------------------------------------------------------ NSTEP = 931 TIME(PS) = 0.931 TEMP(K) = 777.68 PRESS = 0.0 Etot = 6.3000 EKtot = 4.6362 EPtot = 1.6638 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2807 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9446 EAMBER (non-restraint) = -0.2807 ------------------------------------------------------------------------------ NSTEP = 932 TIME(PS) = 0.932 TEMP(K) = 804.96 PRESS = 0.0 Etot = 6.4636 EKtot = 4.7988 EPtot = 1.6648 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9457 EAMBER (non-restraint) = -0.2809 ------------------------------------------------------------------------------ NSTEP = 933 TIME(PS) = 0.933 TEMP(K) = 813.26 PRESS = 0.0 Etot = 6.5139 EKtot = 4.8483 EPtot = 1.6657 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9468 EAMBER (non-restraint) = -0.2811 ------------------------------------------------------------------------------ NSTEP = 934 TIME(PS) = 0.934 TEMP(K) = 837.42 PRESS = 0.0 Etot = 6.6591 EKtot = 4.9923 EPtot = 1.6668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2813 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9481 EAMBER (non-restraint) = -0.2813 ------------------------------------------------------------------------------ NSTEP = 935 TIME(PS) = 0.935 TEMP(K) = 860.05 PRESS = 0.0 Etot = 6.7953 EKtot = 5.1273 EPtot = 1.6681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9496 EAMBER (non-restraint) = -0.2815 ------------------------------------------------------------------------------ NSTEP = 936 TIME(PS) = 0.936 TEMP(K) = 867.00 PRESS = 0.0 Etot = 6.8381 EKtot = 5.1687 EPtot = 1.6694 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9510 EAMBER (non-restraint) = -0.2816 ------------------------------------------------------------------------------ NSTEP = 937 TIME(PS) = 0.937 TEMP(K) = 867.53 PRESS = 0.0 Etot = 6.8427 EKtot = 5.1719 EPtot = 1.6708 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2818 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9526 EAMBER (non-restraint) = -0.2818 ------------------------------------------------------------------------------ NSTEP = 938 TIME(PS) = 0.938 TEMP(K) = 848.44 PRESS = 0.0 Etot = 6.7302 EKtot = 5.0580 EPtot = 1.6722 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2819 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9541 EAMBER (non-restraint) = -0.2819 ------------------------------------------------------------------------------ NSTEP = 939 TIME(PS) = 0.939 TEMP(K) = 846.60 PRESS = 0.0 Etot = 6.7206 EKtot = 5.0471 EPtot = 1.6736 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2820 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9556 EAMBER (non-restraint) = -0.2820 ------------------------------------------------------------------------------ NSTEP = 940 TIME(PS) = 0.940 TEMP(K) = 859.39 PRESS = 0.0 Etot = 6.7985 EKtot = 5.1233 EPtot = 1.6752 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2821 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9573 EAMBER (non-restraint) = -0.2821 ------------------------------------------------------------------------------ NSTEP = 941 TIME(PS) = 0.941 TEMP(K) = 867.47 PRESS = 0.0 Etot = 6.8481 EKtot = 5.1715 EPtot = 1.6766 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2822 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9589 EAMBER (non-restraint) = -0.2822 ------------------------------------------------------------------------------ NSTEP = 942 TIME(PS) = 0.942 TEMP(K) = 874.37 PRESS = 0.0 Etot = 6.8910 EKtot = 5.2126 EPtot = 1.6784 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2823 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9607 EAMBER (non-restraint) = -0.2823 ------------------------------------------------------------------------------ NSTEP = 943 TIME(PS) = 0.943 TEMP(K) = 878.51 PRESS = 0.0 Etot = 6.9174 EKtot = 5.2373 EPtot = 1.6802 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2824 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9625 EAMBER (non-restraint) = -0.2824 ------------------------------------------------------------------------------ NSTEP = 944 TIME(PS) = 0.944 TEMP(K) = 860.03 PRESS = 0.0 Etot = 6.8090 EKtot = 5.1271 EPtot = 1.6819 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2825 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9643 EAMBER (non-restraint) = -0.2825 ------------------------------------------------------------------------------ NSTEP = 945 TIME(PS) = 0.945 TEMP(K) = 839.71 PRESS = 0.0 Etot = 6.6896 EKtot = 5.0060 EPtot = 1.6836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2825 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9662 EAMBER (non-restraint) = -0.2825 ------------------------------------------------------------------------------ NSTEP = 946 TIME(PS) = 0.946 TEMP(K) = 831.10 PRESS = 0.0 Etot = 6.6399 EKtot = 4.9547 EPtot = 1.6853 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2826 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9679 EAMBER (non-restraint) = -0.2826 ------------------------------------------------------------------------------ NSTEP = 947 TIME(PS) = 0.947 TEMP(K) = 816.45 PRESS = 0.0 Etot = 6.5541 EKtot = 4.8673 EPtot = 1.6868 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2827 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9695 EAMBER (non-restraint) = -0.2827 ------------------------------------------------------------------------------ NSTEP = 948 TIME(PS) = 0.948 TEMP(K) = 794.97 PRESS = 0.0 Etot = 6.4274 EKtot = 4.7393 EPtot = 1.6881 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2828 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9709 EAMBER (non-restraint) = -0.2828 ------------------------------------------------------------------------------ NSTEP = 949 TIME(PS) = 0.949 TEMP(K) = 797.06 PRESS = 0.0 Etot = 6.4412 EKtot = 4.7517 EPtot = 1.6895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2829 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9724 EAMBER (non-restraint) = -0.2829 ------------------------------------------------------------------------------ NSTEP = 950 TIME(PS) = 0.950 TEMP(K) = 812.38 PRESS = 0.0 Etot = 6.5340 EKtot = 4.8430 EPtot = 1.6910 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2830 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9739 EAMBER (non-restraint) = -0.2830 ------------------------------------------------------------------------------ NSTEP = 951 TIME(PS) = 0.951 TEMP(K) = 827.52 PRESS = 0.0 Etot = 6.6257 EKtot = 4.9333 EPtot = 1.6924 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2831 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9755 EAMBER (non-restraint) = -0.2831 ------------------------------------------------------------------------------ NSTEP = 952 TIME(PS) = 0.952 TEMP(K) = 838.84 PRESS = 0.0 Etot = 6.6944 EKtot = 5.0008 EPtot = 1.6936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2832 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9768 EAMBER (non-restraint) = -0.2832 ------------------------------------------------------------------------------ NSTEP = 953 TIME(PS) = 0.953 TEMP(K) = 826.49 PRESS = 0.0 Etot = 6.6220 EKtot = 4.9272 EPtot = 1.6948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2833 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9781 EAMBER (non-restraint) = -0.2833 ------------------------------------------------------------------------------ NSTEP = 954 TIME(PS) = 0.954 TEMP(K) = 810.54 PRESS = 0.0 Etot = 6.5278 EKtot = 4.8321 EPtot = 1.6957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2834 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9791 EAMBER (non-restraint) = -0.2834 ------------------------------------------------------------------------------ NSTEP = 955 TIME(PS) = 0.955 TEMP(K) = 784.99 PRESS = 0.0 Etot = 6.3766 EKtot = 4.6798 EPtot = 1.6968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2835 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9803 EAMBER (non-restraint) = -0.2835 ------------------------------------------------------------------------------ NSTEP = 956 TIME(PS) = 0.956 TEMP(K) = 774.85 PRESS = 0.0 Etot = 6.3172 EKtot = 4.6194 EPtot = 1.6978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2837 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9815 EAMBER (non-restraint) = -0.2837 ------------------------------------------------------------------------------ NSTEP = 957 TIME(PS) = 0.957 TEMP(K) = 797.29 PRESS = 0.0 Etot = 6.4521 EKtot = 4.7531 EPtot = 1.6990 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2838 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9829 EAMBER (non-restraint) = -0.2838 ------------------------------------------------------------------------------ NSTEP = 958 TIME(PS) = 0.958 TEMP(K) = 824.75 PRESS = 0.0 Etot = 6.6168 EKtot = 4.9168 EPtot = 1.7001 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2840 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9840 EAMBER (non-restraint) = -0.2840 ------------------------------------------------------------------------------ NSTEP = 959 TIME(PS) = 0.959 TEMP(K) = 854.05 PRESS = 0.0 Etot = 6.7926 EKtot = 5.0915 EPtot = 1.7011 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2841 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9853 EAMBER (non-restraint) = -0.2841 ------------------------------------------------------------------------------ NSTEP = 960 TIME(PS) = 0.960 TEMP(K) = 883.22 PRESS = 0.0 Etot = 6.9676 EKtot = 5.2654 EPtot = 1.7023 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2843 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9866 EAMBER (non-restraint) = -0.2843 ------------------------------------------------------------------------------ NSTEP = 961 TIME(PS) = 0.961 TEMP(K) = 882.86 PRESS = 0.0 Etot = 6.9667 EKtot = 5.2632 EPtot = 1.7035 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2845 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9880 EAMBER (non-restraint) = -0.2845 ------------------------------------------------------------------------------ NSTEP = 962 TIME(PS) = 0.962 TEMP(K) = 872.40 PRESS = 0.0 Etot = 6.9055 EKtot = 5.2009 EPtot = 1.7046 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2847 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9894 EAMBER (non-restraint) = -0.2847 ------------------------------------------------------------------------------ NSTEP = 963 TIME(PS) = 0.963 TEMP(K) = 876.93 PRESS = 0.0 Etot = 6.9335 EKtot = 5.2279 EPtot = 1.7056 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2850 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9905 EAMBER (non-restraint) = -0.2850 ------------------------------------------------------------------------------ NSTEP = 964 TIME(PS) = 0.964 TEMP(K) = 870.56 PRESS = 0.0 Etot = 6.8962 EKtot = 5.1899 EPtot = 1.7063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2852 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9916 EAMBER (non-restraint) = -0.2852 ------------------------------------------------------------------------------ NSTEP = 965 TIME(PS) = 0.965 TEMP(K) = 862.37 PRESS = 0.0 Etot = 6.8479 EKtot = 5.1411 EPtot = 1.7068 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2855 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9924 EAMBER (non-restraint) = -0.2855 ------------------------------------------------------------------------------ NSTEP = 966 TIME(PS) = 0.966 TEMP(K) = 859.85 PRESS = 0.0 Etot = 6.8334 EKtot = 5.1261 EPtot = 1.7073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2858 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9931 EAMBER (non-restraint) = -0.2858 ------------------------------------------------------------------------------ NSTEP = 967 TIME(PS) = 0.967 TEMP(K) = 861.30 PRESS = 0.0 Etot = 6.8427 EKtot = 5.1347 EPtot = 1.7079 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2862 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9941 EAMBER (non-restraint) = -0.2862 ------------------------------------------------------------------------------ NSTEP = 968 TIME(PS) = 0.968 TEMP(K) = 855.66 PRESS = 0.0 Etot = 6.8097 EKtot = 5.1011 EPtot = 1.7086 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2864 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9950 EAMBER (non-restraint) = -0.2864 ------------------------------------------------------------------------------ NSTEP = 969 TIME(PS) = 0.969 TEMP(K) = 849.38 PRESS = 0.0 Etot = 6.7729 EKtot = 5.0636 EPtot = 1.7093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2867 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9960 EAMBER (non-restraint) = -0.2867 ------------------------------------------------------------------------------ NSTEP = 970 TIME(PS) = 0.970 TEMP(K) = 844.71 PRESS = 0.0 Etot = 6.7459 EKtot = 5.0358 EPtot = 1.7101 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2870 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9971 EAMBER (non-restraint) = -0.2870 ------------------------------------------------------------------------------ NSTEP = 971 TIME(PS) = 0.971 TEMP(K) = 830.63 PRESS = 0.0 Etot = 6.6630 EKtot = 4.9519 EPtot = 1.7111 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2873 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9984 EAMBER (non-restraint) = -0.2873 ------------------------------------------------------------------------------ NSTEP = 972 TIME(PS) = 0.972 TEMP(K) = 831.35 PRESS = 0.0 Etot = 6.6686 EKtot = 4.9562 EPtot = 1.7125 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2876 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0000 EAMBER (non-restraint) = -0.2876 ------------------------------------------------------------------------------ NSTEP = 973 TIME(PS) = 0.973 TEMP(K) = 848.32 PRESS = 0.0 Etot = 6.7712 EKtot = 5.0574 EPtot = 1.7139 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2878 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0017 EAMBER (non-restraint) = -0.2878 ------------------------------------------------------------------------------ NSTEP = 974 TIME(PS) = 0.974 TEMP(K) = 868.17 PRESS = 0.0 Etot = 6.8911 EKtot = 5.1757 EPtot = 1.7154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2880 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0035 EAMBER (non-restraint) = -0.2880 ------------------------------------------------------------------------------ NSTEP = 975 TIME(PS) = 0.975 TEMP(K) = 871.30 PRESS = 0.0 Etot = 6.9114 EKtot = 5.1943 EPtot = 1.7171 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2883 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0054 EAMBER (non-restraint) = -0.2883 ------------------------------------------------------------------------------ NSTEP = 976 TIME(PS) = 0.976 TEMP(K) = 872.09 PRESS = 0.0 Etot = 6.9176 EKtot = 5.1990 EPtot = 1.7186 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2885 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0071 EAMBER (non-restraint) = -0.2885 ------------------------------------------------------------------------------ NSTEP = 977 TIME(PS) = 0.977 TEMP(K) = 877.51 PRESS = 0.0 Etot = 6.9515 EKtot = 5.2314 EPtot = 1.7201 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2887 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0089 EAMBER (non-restraint) = -0.2887 ------------------------------------------------------------------------------ NSTEP = 978 TIME(PS) = 0.978 TEMP(K) = 858.62 PRESS = 0.0 Etot = 6.8401 EKtot = 5.1187 EPtot = 1.7214 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2890 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0104 EAMBER (non-restraint) = -0.2890 ------------------------------------------------------------------------------ NSTEP = 979 TIME(PS) = 0.979 TEMP(K) = 832.52 PRESS = 0.0 Etot = 6.6860 EKtot = 4.9631 EPtot = 1.7228 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2892 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0120 EAMBER (non-restraint) = -0.2892 ------------------------------------------------------------------------------ NSTEP = 980 TIME(PS) = 0.980 TEMP(K) = 817.53 PRESS = 0.0 Etot = 6.5982 EKtot = 4.8737 EPtot = 1.7245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2894 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0139 EAMBER (non-restraint) = -0.2894 ------------------------------------------------------------------------------ NSTEP = 981 TIME(PS) = 0.981 TEMP(K) = 821.10 PRESS = 0.0 Etot = 6.6214 EKtot = 4.8951 EPtot = 1.7264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2896 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0159 EAMBER (non-restraint) = -0.2896 ------------------------------------------------------------------------------ NSTEP = 982 TIME(PS) = 0.982 TEMP(K) = 820.63 PRESS = 0.0 Etot = 6.6205 EKtot = 4.8922 EPtot = 1.7283 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2897 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0180 EAMBER (non-restraint) = -0.2897 ------------------------------------------------------------------------------ NSTEP = 983 TIME(PS) = 0.983 TEMP(K) = 795.27 PRESS = 0.0 Etot = 6.4716 EKtot = 4.7411 EPtot = 1.7305 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2899 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0204 EAMBER (non-restraint) = -0.2899 ------------------------------------------------------------------------------ NSTEP = 984 TIME(PS) = 0.984 TEMP(K) = 775.65 PRESS = 0.0 Etot = 6.3570 EKtot = 4.6241 EPtot = 1.7329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2900 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0230 EAMBER (non-restraint) = -0.2900 ------------------------------------------------------------------------------ NSTEP = 985 TIME(PS) = 0.985 TEMP(K) = 764.30 PRESS = 0.0 Etot = 6.2917 EKtot = 4.5564 EPtot = 1.7353 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2902 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0255 EAMBER (non-restraint) = -0.2902 ------------------------------------------------------------------------------ NSTEP = 986 TIME(PS) = 0.986 TEMP(K) = 754.72 PRESS = 0.0 Etot = 6.2368 EKtot = 4.4993 EPtot = 1.7375 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2903 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0279 EAMBER (non-restraint) = -0.2903 ------------------------------------------------------------------------------ NSTEP = 987 TIME(PS) = 0.987 TEMP(K) = 766.29 PRESS = 0.0 Etot = 6.3080 EKtot = 4.5683 EPtot = 1.7397 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2905 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0302 EAMBER (non-restraint) = -0.2905 ------------------------------------------------------------------------------ NSTEP = 988 TIME(PS) = 0.988 TEMP(K) = 769.63 PRESS = 0.0 Etot = 6.3302 EKtot = 4.5882 EPtot = 1.7420 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2906 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0326 EAMBER (non-restraint) = -0.2906 ------------------------------------------------------------------------------ NSTEP = 989 TIME(PS) = 0.989 TEMP(K) = 746.37 PRESS = 0.0 Etot = 6.1936 EKtot = 4.4495 EPtot = 1.7441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2908 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0348 EAMBER (non-restraint) = -0.2908 ------------------------------------------------------------------------------ NSTEP = 990 TIME(PS) = 0.990 TEMP(K) = 745.22 PRESS = 0.0 Etot = 6.1890 EKtot = 4.4427 EPtot = 1.7463 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2909 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0372 EAMBER (non-restraint) = -0.2909 ------------------------------------------------------------------------------ NSTEP = 991 TIME(PS) = 0.991 TEMP(K) = 749.49 PRESS = 0.0 Etot = 6.2168 EKtot = 4.4681 EPtot = 1.7486 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2910 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0397 EAMBER (non-restraint) = -0.2910 ------------------------------------------------------------------------------ NSTEP = 992 TIME(PS) = 0.992 TEMP(K) = 741.58 PRESS = 0.0 Etot = 6.1717 EKtot = 4.4210 EPtot = 1.7507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2912 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0419 EAMBER (non-restraint) = -0.2912 ------------------------------------------------------------------------------ NSTEP = 993 TIME(PS) = 0.993 TEMP(K) = 729.75 PRESS = 0.0 Etot = 6.1034 EKtot = 4.3505 EPtot = 1.7530 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2913 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0443 EAMBER (non-restraint) = -0.2913 ------------------------------------------------------------------------------ NSTEP = 994 TIME(PS) = 0.994 TEMP(K) = 704.15 PRESS = 0.0 Etot = 5.9533 EKtot = 4.1978 EPtot = 1.7554 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2914 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0468 EAMBER (non-restraint) = -0.2914 ------------------------------------------------------------------------------ NSTEP = 995 TIME(PS) = 0.995 TEMP(K) = 688.84 PRESS = 0.0 Etot = 5.8645 EKtot = 4.1066 EPtot = 1.7579 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2915 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0494 EAMBER (non-restraint) = -0.2915 ------------------------------------------------------------------------------ NSTEP = 996 TIME(PS) = 0.996 TEMP(K) = 691.47 PRESS = 0.0 Etot = 5.8825 EKtot = 4.1223 EPtot = 1.7603 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2916 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0519 EAMBER (non-restraint) = -0.2916 ------------------------------------------------------------------------------ NSTEP = 997 TIME(PS) = 0.997 TEMP(K) = 697.29 PRESS = 0.0 Etot = 5.9196 EKtot = 4.1570 EPtot = 1.7627 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2917 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0544 EAMBER (non-restraint) = -0.2917 ------------------------------------------------------------------------------ NSTEP = 998 TIME(PS) = 0.998 TEMP(K) = 695.51 PRESS = 0.0 Etot = 5.9111 EKtot = 4.1463 EPtot = 1.7648 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2919 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0567 EAMBER (non-restraint) = -0.2919 ------------------------------------------------------------------------------ NSTEP = 999 TIME(PS) = 0.999 TEMP(K) = 693.28 PRESS = 0.0 Etot = 5.8998 EKtot = 4.1330 EPtot = 1.7668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2920 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0588 EAMBER (non-restraint) = -0.2920 ------------------------------------------------------------------------------ | RE_POSITION Moving by -0.664967 -1.458259 -0.240268 NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 677.30 PRESS = 0.0 Etot = 5.8064 EKtot = 4.0378 EPtot = 1.7686 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2922 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0608 EAMBER (non-restraint) = -0.2922 ------------------------------------------------------------------------------ NSTEP = 1001 TIME(PS) = 1.001 TEMP(K) = 680.89 PRESS = 0.0 Etot = 8.7973 EKtot = 4.0592 EPtot = 4.7381 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2924 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0305 EAMBER (non-restraint) = -0.2924 ------------------------------------------------------------------------------ NSTEP = 1002 TIME(PS) = 1.002 TEMP(K) = 714.36 PRESS = 0.0 Etot = 8.9957 EKtot = 4.2587 EPtot = 4.7369 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2925 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0295 EAMBER (non-restraint) = -0.2925 ------------------------------------------------------------------------------ NSTEP = 1003 TIME(PS) = 1.003 TEMP(K) = 731.39 PRESS = 0.0 Etot = 9.0966 EKtot = 4.3603 EPtot = 4.7364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2927 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0291 EAMBER (non-restraint) = -0.2927 ------------------------------------------------------------------------------ NSTEP = 1004 TIME(PS) = 1.004 TEMP(K) = 734.34 PRESS = 0.0 Etot = 9.1137 EKtot = 4.3778 EPtot = 4.7359 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2930 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0289 EAMBER (non-restraint) = -0.2930 ------------------------------------------------------------------------------ NSTEP = 1005 TIME(PS) = 1.005 TEMP(K) = 722.88 PRESS = 0.0 Etot = 9.0450 EKtot = 4.3095 EPtot = 4.7355 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0287 EAMBER (non-restraint) = -0.2931 ------------------------------------------------------------------------------ NSTEP = 1006 TIME(PS) = 1.006 TEMP(K) = 697.25 PRESS = 0.0 Etot = 8.8920 EKtot = 4.1567 EPtot = 4.7353 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2933 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0286 EAMBER (non-restraint) = -0.2933 ------------------------------------------------------------------------------ NSTEP = 1007 TIME(PS) = 1.007 TEMP(K) = 687.50 PRESS = 0.0 Etot = 8.8334 EKtot = 4.0986 EPtot = 4.7347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2935 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0283 EAMBER (non-restraint) = -0.2935 ------------------------------------------------------------------------------ NSTEP = 1008 TIME(PS) = 1.008 TEMP(K) = 693.01 PRESS = 0.0 Etot = 8.8652 EKtot = 4.1314 EPtot = 4.7338 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2937 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0275 EAMBER (non-restraint) = -0.2937 ------------------------------------------------------------------------------ NSTEP = 1009 TIME(PS) = 1.009 TEMP(K) = 675.32 PRESS = 0.0 Etot = 8.7582 EKtot = 4.0260 EPtot = 4.7322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2939 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0261 EAMBER (non-restraint) = -0.2939 ------------------------------------------------------------------------------ NSTEP = 1010 TIME(PS) = 1.010 TEMP(K) = 639.73 PRESS = 0.0 Etot = 8.5443 EKtot = 3.8138 EPtot = 4.7304 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2941 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0245 EAMBER (non-restraint) = -0.2941 ------------------------------------------------------------------------------ NSTEP = 1011 TIME(PS) = 1.011 TEMP(K) = 606.19 PRESS = 0.0 Etot = 8.3425 EKtot = 3.6138 EPtot = 4.7287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2943 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0230 EAMBER (non-restraint) = -0.2943 ------------------------------------------------------------------------------ NSTEP = 1012 TIME(PS) = 1.012 TEMP(K) = 600.58 PRESS = 0.0 Etot = 8.3070 EKtot = 3.5804 EPtot = 4.7266 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2944 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0211 EAMBER (non-restraint) = -0.2944 ------------------------------------------------------------------------------ NSTEP = 1013 TIME(PS) = 1.013 TEMP(K) = 619.75 PRESS = 0.0 Etot = 8.4192 EKtot = 3.6947 EPtot = 4.7245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2946 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0192 EAMBER (non-restraint) = -0.2946 ------------------------------------------------------------------------------ NSTEP = 1014 TIME(PS) = 1.014 TEMP(K) = 642.53 PRESS = 0.0 Etot = 8.5532 EKtot = 3.8305 EPtot = 4.7227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2948 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0175 EAMBER (non-restraint) = -0.2948 ------------------------------------------------------------------------------ NSTEP = 1015 TIME(PS) = 1.015 TEMP(K) = 648.48 PRESS = 0.0 Etot = 8.5868 EKtot = 3.8660 EPtot = 4.7208 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2949 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0157 EAMBER (non-restraint) = -0.2949 ------------------------------------------------------------------------------ NSTEP = 1016 TIME(PS) = 1.016 TEMP(K) = 647.73 PRESS = 0.0 Etot = 8.5805 EKtot = 3.8615 EPtot = 4.7190 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2951 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0141 EAMBER (non-restraint) = -0.2951 ------------------------------------------------------------------------------ NSTEP = 1017 TIME(PS) = 1.017 TEMP(K) = 649.19 PRESS = 0.0 Etot = 8.5875 EKtot = 3.8702 EPtot = 4.7173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2952 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0125 EAMBER (non-restraint) = -0.2952 ------------------------------------------------------------------------------ NSTEP = 1018 TIME(PS) = 1.018 TEMP(K) = 645.00 PRESS = 0.0 Etot = 8.5606 EKtot = 3.8452 EPtot = 4.7154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2954 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0108 EAMBER (non-restraint) = -0.2954 ------------------------------------------------------------------------------ NSTEP = 1019 TIME(PS) = 1.019 TEMP(K) = 643.34 PRESS = 0.0 Etot = 8.5488 EKtot = 3.8353 EPtot = 4.7135 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2955 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0089 EAMBER (non-restraint) = -0.2955 ------------------------------------------------------------------------------ NSTEP = 1020 TIME(PS) = 1.020 TEMP(K) = 654.87 PRESS = 0.0 Etot = 8.6153 EKtot = 3.9041 EPtot = 4.7112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2956 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0068 EAMBER (non-restraint) = -0.2956 ------------------------------------------------------------------------------ NSTEP = 1021 TIME(PS) = 1.021 TEMP(K) = 666.97 PRESS = 0.0 Etot = 8.6850 EKtot = 3.9762 EPtot = 4.7088 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2957 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0045 EAMBER (non-restraint) = -0.2957 ------------------------------------------------------------------------------ NSTEP = 1022 TIME(PS) = 1.022 TEMP(K) = 665.50 PRESS = 0.0 Etot = 8.6737 EKtot = 3.9675 EPtot = 4.7062 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2958 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0021 EAMBER (non-restraint) = -0.2958 ------------------------------------------------------------------------------ NSTEP = 1023 TIME(PS) = 1.023 TEMP(K) = 668.26 PRESS = 0.0 Etot = 8.6874 EKtot = 3.9839 EPtot = 4.7035 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2960 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9995 EAMBER (non-restraint) = -0.2960 ------------------------------------------------------------------------------ NSTEP = 1024 TIME(PS) = 1.024 TEMP(K) = 666.67 PRESS = 0.0 Etot = 8.6748 EKtot = 3.9744 EPtot = 4.7004 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2962 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9966 EAMBER (non-restraint) = -0.2962 ------------------------------------------------------------------------------ NSTEP = 1025 TIME(PS) = 1.025 TEMP(K) = 671.97 PRESS = 0.0 Etot = 8.7037 EKtot = 4.0060 EPtot = 4.6977 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2964 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9941 EAMBER (non-restraint) = -0.2964 ------------------------------------------------------------------------------ NSTEP = 1026 TIME(PS) = 1.026 TEMP(K) = 690.66 PRESS = 0.0 Etot = 8.8120 EKtot = 4.1174 EPtot = 4.6946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2966 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9912 EAMBER (non-restraint) = -0.2966 ------------------------------------------------------------------------------ NSTEP = 1027 TIME(PS) = 1.027 TEMP(K) = 708.55 PRESS = 0.0 Etot = 8.9149 EKtot = 4.2241 EPtot = 4.6909 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9877 EAMBER (non-restraint) = -0.2969 ------------------------------------------------------------------------------ NSTEP = 1028 TIME(PS) = 1.028 TEMP(K) = 711.89 PRESS = 0.0 Etot = 8.9313 EKtot = 4.2440 EPtot = 4.6873 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9844 EAMBER (non-restraint) = -0.2971 ------------------------------------------------------------------------------ NSTEP = 1029 TIME(PS) = 1.029 TEMP(K) = 714.74 PRESS = 0.0 Etot = 8.9448 EKtot = 4.2610 EPtot = 4.6838 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2974 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9812 EAMBER (non-restraint) = -0.2974 ------------------------------------------------------------------------------ NSTEP = 1030 TIME(PS) = 1.030 TEMP(K) = 732.49 PRESS = 0.0 Etot = 9.0470 EKtot = 4.3668 EPtot = 4.6802 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2976 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9778 EAMBER (non-restraint) = -0.2976 ------------------------------------------------------------------------------ NSTEP = 1031 TIME(PS) = 1.031 TEMP(K) = 742.92 PRESS = 0.0 Etot = 9.1055 EKtot = 4.4290 EPtot = 4.6765 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9743 EAMBER (non-restraint) = -0.2979 ------------------------------------------------------------------------------ NSTEP = 1032 TIME(PS) = 1.032 TEMP(K) = 749.01 PRESS = 0.0 Etot = 9.1380 EKtot = 4.4653 EPtot = 4.6728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2981 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9709 EAMBER (non-restraint) = -0.2981 ------------------------------------------------------------------------------ NSTEP = 1033 TIME(PS) = 1.033 TEMP(K) = 751.83 PRESS = 0.0 Etot = 9.1512 EKtot = 4.4821 EPtot = 4.6691 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2984 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9675 EAMBER (non-restraint) = -0.2984 ------------------------------------------------------------------------------ NSTEP = 1034 TIME(PS) = 1.034 TEMP(K) = 761.34 PRESS = 0.0 Etot = 9.2046 EKtot = 4.5388 EPtot = 4.6658 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2986 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9644 EAMBER (non-restraint) = -0.2986 ------------------------------------------------------------------------------ NSTEP = 1035 TIME(PS) = 1.035 TEMP(K) = 775.55 PRESS = 0.0 Etot = 9.2858 EKtot = 4.6235 EPtot = 4.6623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9612 EAMBER (non-restraint) = -0.2989 ------------------------------------------------------------------------------ NSTEP = 1036 TIME(PS) = 1.036 TEMP(K) = 788.97 PRESS = 0.0 Etot = 9.3623 EKtot = 4.7035 EPtot = 4.6588 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9579 EAMBER (non-restraint) = -0.2992 ------------------------------------------------------------------------------ NSTEP = 1037 TIME(PS) = 1.037 TEMP(K) = 792.96 PRESS = 0.0 Etot = 9.3825 EKtot = 4.7273 EPtot = 4.6552 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9546 EAMBER (non-restraint) = -0.2994 ------------------------------------------------------------------------------ NSTEP = 1038 TIME(PS) = 1.038 TEMP(K) = 780.95 PRESS = 0.0 Etot = 9.3071 EKtot = 4.6557 EPtot = 4.6514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9511 EAMBER (non-restraint) = -0.2997 ------------------------------------------------------------------------------ NSTEP = 1039 TIME(PS) = 1.039 TEMP(K) = 784.35 PRESS = 0.0 Etot = 9.3233 EKtot = 4.6760 EPtot = 4.6474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9473 EAMBER (non-restraint) = -0.3000 ------------------------------------------------------------------------------ NSTEP = 1040 TIME(PS) = 1.040 TEMP(K) = 783.16 PRESS = 0.0 Etot = 9.3125 EKtot = 4.6689 EPtot = 4.6436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3002 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9438 EAMBER (non-restraint) = -0.3002 ------------------------------------------------------------------------------ NSTEP = 1041 TIME(PS) = 1.041 TEMP(K) = 753.29 PRESS = 0.0 Etot = 9.1311 EKtot = 4.4908 EPtot = 4.6403 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3005 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9408 EAMBER (non-restraint) = -0.3005 ------------------------------------------------------------------------------ NSTEP = 1042 TIME(PS) = 1.042 TEMP(K) = 744.44 PRESS = 0.0 Etot = 9.0754 EKtot = 4.4381 EPtot = 4.6374 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3007 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9381 EAMBER (non-restraint) = -0.3007 ------------------------------------------------------------------------------ NSTEP = 1043 TIME(PS) = 1.043 TEMP(K) = 755.02 PRESS = 0.0 Etot = 9.1352 EKtot = 4.5011 EPtot = 4.6341 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3009 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9350 EAMBER (non-restraint) = -0.3009 ------------------------------------------------------------------------------ NSTEP = 1044 TIME(PS) = 1.044 TEMP(K) = 753.95 PRESS = 0.0 Etot = 9.1261 EKtot = 4.4947 EPtot = 4.6313 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3011 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9325 EAMBER (non-restraint) = -0.3011 ------------------------------------------------------------------------------ NSTEP = 1045 TIME(PS) = 1.045 TEMP(K) = 774.41 PRESS = 0.0 Etot = 9.2452 EKtot = 4.6167 EPtot = 4.6285 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3013 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9298 EAMBER (non-restraint) = -0.3013 ------------------------------------------------------------------------------ NSTEP = 1046 TIME(PS) = 1.046 TEMP(K) = 788.13 PRESS = 0.0 Etot = 9.3244 EKtot = 4.6985 EPtot = 4.6260 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3015 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9275 EAMBER (non-restraint) = -0.3015 ------------------------------------------------------------------------------ NSTEP = 1047 TIME(PS) = 1.047 TEMP(K) = 775.05 PRESS = 0.0 Etot = 9.2440 EKtot = 4.6205 EPtot = 4.6235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3017 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9251 EAMBER (non-restraint) = -0.3017 ------------------------------------------------------------------------------ NSTEP = 1048 TIME(PS) = 1.048 TEMP(K) = 751.85 PRESS = 0.0 Etot = 9.1030 EKtot = 4.4822 EPtot = 4.6208 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3018 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9226 EAMBER (non-restraint) = -0.3018 ------------------------------------------------------------------------------ NSTEP = 1049 TIME(PS) = 1.049 TEMP(K) = 725.59 PRESS = 0.0 Etot = 8.9437 EKtot = 4.3257 EPtot = 4.6180 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3019 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9199 EAMBER (non-restraint) = -0.3019 ------------------------------------------------------------------------------ NSTEP = 1050 TIME(PS) = 1.050 TEMP(K) = 724.54 PRESS = 0.0 Etot = 8.9344 EKtot = 4.3194 EPtot = 4.6150 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3021 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9171 EAMBER (non-restraint) = -0.3021 ------------------------------------------------------------------------------ NSTEP = 1051 TIME(PS) = 1.051 TEMP(K) = 719.72 PRESS = 0.0 Etot = 8.9022 EKtot = 4.2907 EPtot = 4.6116 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3022 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9138 EAMBER (non-restraint) = -0.3022 ------------------------------------------------------------------------------ NSTEP = 1052 TIME(PS) = 1.052 TEMP(K) = 707.47 PRESS = 0.0 Etot = 8.8261 EKtot = 4.2177 EPtot = 4.6084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3024 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9108 EAMBER (non-restraint) = -0.3024 ------------------------------------------------------------------------------ NSTEP = 1053 TIME(PS) = 1.053 TEMP(K) = 694.78 PRESS = 0.0 Etot = 8.7471 EKtot = 4.1420 EPtot = 4.6051 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3025 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9076 EAMBER (non-restraint) = -0.3025 ------------------------------------------------------------------------------ NSTEP = 1054 TIME(PS) = 1.054 TEMP(K) = 664.09 PRESS = 0.0 Etot = 8.5608 EKtot = 3.9590 EPtot = 4.6017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3027 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9044 EAMBER (non-restraint) = -0.3027 ------------------------------------------------------------------------------ NSTEP = 1055 TIME(PS) = 1.055 TEMP(K) = 641.58 PRESS = 0.0 Etot = 8.4234 EKtot = 3.8248 EPtot = 4.5986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3028 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9014 EAMBER (non-restraint) = -0.3028 ------------------------------------------------------------------------------ NSTEP = 1056 TIME(PS) = 1.056 TEMP(K) = 637.66 PRESS = 0.0 Etot = 8.3967 EKtot = 3.8014 EPtot = 4.5953 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3029 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8982 EAMBER (non-restraint) = -0.3029 ------------------------------------------------------------------------------ NSTEP = 1057 TIME(PS) = 1.057 TEMP(K) = 663.62 PRESS = 0.0 Etot = 8.5482 EKtot = 3.9562 EPtot = 4.5920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3031 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8951 EAMBER (non-restraint) = -0.3031 ------------------------------------------------------------------------------ NSTEP = 1058 TIME(PS) = 1.058 TEMP(K) = 698.26 PRESS = 0.0 Etot = 8.7516 EKtot = 4.1627 EPtot = 4.5889 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3032 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8921 EAMBER (non-restraint) = -0.3032 ------------------------------------------------------------------------------ NSTEP = 1059 TIME(PS) = 1.059 TEMP(K) = 712.65 PRESS = 0.0 Etot = 8.8341 EKtot = 4.2485 EPtot = 4.5856 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3034 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8890 EAMBER (non-restraint) = -0.3034 ------------------------------------------------------------------------------ NSTEP = 1060 TIME(PS) = 1.060 TEMP(K) = 716.57 PRESS = 0.0 Etot = 8.8541 EKtot = 4.2719 EPtot = 4.5822 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3036 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8857 EAMBER (non-restraint) = -0.3036 ------------------------------------------------------------------------------ NSTEP = 1061 TIME(PS) = 1.061 TEMP(K) = 733.53 PRESS = 0.0 Etot = 8.9513 EKtot = 4.3730 EPtot = 4.5783 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3038 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8821 EAMBER (non-restraint) = -0.3038 ------------------------------------------------------------------------------ NSTEP = 1062 TIME(PS) = 1.062 TEMP(K) = 729.78 PRESS = 0.0 Etot = 8.9247 EKtot = 4.3506 EPtot = 4.5741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3040 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8781 EAMBER (non-restraint) = -0.3040 ------------------------------------------------------------------------------ NSTEP = 1063 TIME(PS) = 1.063 TEMP(K) = 724.70 PRESS = 0.0 Etot = 8.8901 EKtot = 4.3204 EPtot = 4.5697 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3042 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8739 EAMBER (non-restraint) = -0.3042 ------------------------------------------------------------------------------ NSTEP = 1064 TIME(PS) = 1.064 TEMP(K) = 761.23 PRESS = 0.0 Etot = 9.1032 EKtot = 4.5381 EPtot = 4.5650 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3044 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8695 EAMBER (non-restraint) = -0.3044 ------------------------------------------------------------------------------ NSTEP = 1065 TIME(PS) = 1.065 TEMP(K) = 783.70 PRESS = 0.0 Etot = 9.2322 EKtot = 4.6721 EPtot = 4.5601 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3047 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8648 EAMBER (non-restraint) = -0.3047 ------------------------------------------------------------------------------ NSTEP = 1066 TIME(PS) = 1.066 TEMP(K) = 782.23 PRESS = 0.0 Etot = 9.2179 EKtot = 4.6633 EPtot = 4.5546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3049 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8595 EAMBER (non-restraint) = -0.3049 ------------------------------------------------------------------------------ NSTEP = 1067 TIME(PS) = 1.067 TEMP(K) = 801.95 PRESS = 0.0 Etot = 9.3297 EKtot = 4.7809 EPtot = 4.5488 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3052 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8540 EAMBER (non-restraint) = -0.3052 ------------------------------------------------------------------------------ NSTEP = 1068 TIME(PS) = 1.068 TEMP(K) = 847.43 PRESS = 0.0 Etot = 9.5948 EKtot = 5.0520 EPtot = 4.5428 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3054 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8482 EAMBER (non-restraint) = -0.3054 ------------------------------------------------------------------------------ NSTEP = 1069 TIME(PS) = 1.069 TEMP(K) = 870.24 PRESS = 0.0 Etot = 9.7244 EKtot = 5.1880 EPtot = 4.5364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3057 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8421 EAMBER (non-restraint) = -0.3057 ------------------------------------------------------------------------------ NSTEP = 1070 TIME(PS) = 1.070 TEMP(K) = 870.89 PRESS = 0.0 Etot = 9.7220 EKtot = 5.1919 EPtot = 4.5301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3060 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8361 EAMBER (non-restraint) = -0.3060 ------------------------------------------------------------------------------ NSTEP = 1071 TIME(PS) = 1.071 TEMP(K) = 883.16 PRESS = 0.0 Etot = 9.7888 EKtot = 5.2650 EPtot = 4.5238 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3063 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8301 EAMBER (non-restraint) = -0.3063 ------------------------------------------------------------------------------ NSTEP = 1072 TIME(PS) = 1.072 TEMP(K) = 882.59 PRESS = 0.0 Etot = 9.7789 EKtot = 5.2616 EPtot = 4.5172 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8238 EAMBER (non-restraint) = -0.3066 ------------------------------------------------------------------------------ NSTEP = 1073 TIME(PS) = 1.073 TEMP(K) = 873.48 PRESS = 0.0 Etot = 9.7177 EKtot = 5.2073 EPtot = 4.5103 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8173 EAMBER (non-restraint) = -0.3069 ------------------------------------------------------------------------------ NSTEP = 1074 TIME(PS) = 1.074 TEMP(K) = 876.48 PRESS = 0.0 Etot = 9.7291 EKtot = 5.2252 EPtot = 4.5039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8112 EAMBER (non-restraint) = -0.3073 ------------------------------------------------------------------------------ NSTEP = 1075 TIME(PS) = 1.075 TEMP(K) = 871.54 PRESS = 0.0 Etot = 9.6933 EKtot = 5.1958 EPtot = 4.4975 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8051 EAMBER (non-restraint) = -0.3076 ------------------------------------------------------------------------------ NSTEP = 1076 TIME(PS) = 1.076 TEMP(K) = 860.21 PRESS = 0.0 Etot = 9.6195 EKtot = 5.1282 EPtot = 4.4912 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7992 EAMBER (non-restraint) = -0.3079 ------------------------------------------------------------------------------ NSTEP = 1077 TIME(PS) = 1.077 TEMP(K) = 862.68 PRESS = 0.0 Etot = 9.6279 EKtot = 5.1429 EPtot = 4.4850 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7932 EAMBER (non-restraint) = -0.3082 ------------------------------------------------------------------------------ NSTEP = 1078 TIME(PS) = 1.078 TEMP(K) = 878.06 PRESS = 0.0 Etot = 9.7131 EKtot = 5.2346 EPtot = 4.4785 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7869 EAMBER (non-restraint) = -0.3085 ------------------------------------------------------------------------------ NSTEP = 1079 TIME(PS) = 1.079 TEMP(K) = 874.15 PRESS = 0.0 Etot = 9.6834 EKtot = 5.2113 EPtot = 4.4721 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7809 EAMBER (non-restraint) = -0.3088 ------------------------------------------------------------------------------ NSTEP = 1080 TIME(PS) = 1.080 TEMP(K) = 860.08 PRESS = 0.0 Etot = 9.5932 EKtot = 5.1274 EPtot = 4.4658 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3091 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7749 EAMBER (non-restraint) = -0.3091 ------------------------------------------------------------------------------ NSTEP = 1081 TIME(PS) = 1.081 TEMP(K) = 838.21 PRESS = 0.0 Etot = 9.4564 EKtot = 4.9971 EPtot = 4.4593 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3094 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7688 EAMBER (non-restraint) = -0.3094 ------------------------------------------------------------------------------ NSTEP = 1082 TIME(PS) = 1.082 TEMP(K) = 814.52 PRESS = 0.0 Etot = 9.3090 EKtot = 4.8558 EPtot = 4.4532 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3097 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7630 EAMBER (non-restraint) = -0.3097 ------------------------------------------------------------------------------ NSTEP = 1083 TIME(PS) = 1.083 TEMP(K) = 807.80 PRESS = 0.0 Etot = 9.2628 EKtot = 4.8157 EPtot = 4.4470 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3100 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7570 EAMBER (non-restraint) = -0.3100 ------------------------------------------------------------------------------ NSTEP = 1084 TIME(PS) = 1.084 TEMP(K) = 817.62 PRESS = 0.0 Etot = 9.3152 EKtot = 4.8743 EPtot = 4.4409 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3104 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7512 EAMBER (non-restraint) = -0.3104 ------------------------------------------------------------------------------ NSTEP = 1085 TIME(PS) = 1.085 TEMP(K) = 827.85 PRESS = 0.0 Etot = 9.3698 EKtot = 4.9353 EPtot = 4.4346 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3107 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7453 EAMBER (non-restraint) = -0.3107 ------------------------------------------------------------------------------ NSTEP = 1086 TIME(PS) = 1.086 TEMP(K) = 826.25 PRESS = 0.0 Etot = 9.3545 EKtot = 4.9258 EPtot = 4.4287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3110 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7397 EAMBER (non-restraint) = -0.3110 ------------------------------------------------------------------------------ NSTEP = 1087 TIME(PS) = 1.087 TEMP(K) = 823.96 PRESS = 0.0 Etot = 9.3349 EKtot = 4.9121 EPtot = 4.4228 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3113 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7341 EAMBER (non-restraint) = -0.3113 ------------------------------------------------------------------------------ NSTEP = 1088 TIME(PS) = 1.088 TEMP(K) = 839.23 PRESS = 0.0 Etot = 9.4199 EKtot = 5.0031 EPtot = 4.4168 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3117 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7285 EAMBER (non-restraint) = -0.3117 ------------------------------------------------------------------------------ NSTEP = 1089 TIME(PS) = 1.089 TEMP(K) = 859.66 PRESS = 0.0 Etot = 9.5354 EKtot = 5.1249 EPtot = 4.4105 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3121 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7226 EAMBER (non-restraint) = -0.3121 ------------------------------------------------------------------------------ NSTEP = 1090 TIME(PS) = 1.090 TEMP(K) = 855.04 PRESS = 0.0 Etot = 9.5012 EKtot = 5.0974 EPtot = 4.4037 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3125 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7162 EAMBER (non-restraint) = -0.3125 ------------------------------------------------------------------------------ NSTEP = 1091 TIME(PS) = 1.091 TEMP(K) = 831.64 PRESS = 0.0 Etot = 9.3551 EKtot = 4.9579 EPtot = 4.3973 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3128 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7101 EAMBER (non-restraint) = -0.3128 ------------------------------------------------------------------------------ NSTEP = 1092 TIME(PS) = 1.092 TEMP(K) = 801.33 PRESS = 0.0 Etot = 9.1683 EKtot = 4.7772 EPtot = 4.3911 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3131 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7042 EAMBER (non-restraint) = -0.3131 ------------------------------------------------------------------------------ NSTEP = 1093 TIME(PS) = 1.093 TEMP(K) = 790.58 PRESS = 0.0 Etot = 9.0977 EKtot = 4.7131 EPtot = 4.3846 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3134 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6980 EAMBER (non-restraint) = -0.3134 ------------------------------------------------------------------------------ NSTEP = 1094 TIME(PS) = 1.094 TEMP(K) = 790.88 PRESS = 0.0 Etot = 9.0931 EKtot = 4.7149 EPtot = 4.3783 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3138 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6920 EAMBER (non-restraint) = -0.3138 ------------------------------------------------------------------------------ NSTEP = 1095 TIME(PS) = 1.095 TEMP(K) = 793.22 PRESS = 0.0 Etot = 9.1009 EKtot = 4.7289 EPtot = 4.3720 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3141 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6861 EAMBER (non-restraint) = -0.3141 ------------------------------------------------------------------------------ NSTEP = 1096 TIME(PS) = 1.096 TEMP(K) = 798.67 PRESS = 0.0 Etot = 9.1269 EKtot = 4.7614 EPtot = 4.3656 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3144 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6800 EAMBER (non-restraint) = -0.3144 ------------------------------------------------------------------------------ NSTEP = 1097 TIME(PS) = 1.097 TEMP(K) = 812.13 PRESS = 0.0 Etot = 9.2008 EKtot = 4.8416 EPtot = 4.3592 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3148 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6740 EAMBER (non-restraint) = -0.3148 ------------------------------------------------------------------------------ NSTEP = 1098 TIME(PS) = 1.098 TEMP(K) = 842.96 PRESS = 0.0 Etot = 9.3784 EKtot = 5.0254 EPtot = 4.3530 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3152 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6681 EAMBER (non-restraint) = -0.3152 ------------------------------------------------------------------------------ NSTEP = 1099 TIME(PS) = 1.099 TEMP(K) = 861.19 PRESS = 0.0 Etot = 9.4805 EKtot = 5.1340 EPtot = 4.3465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6620 EAMBER (non-restraint) = -0.3156 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 1.100 TEMP(K) = 847.76 PRESS = 0.0 Etot = 9.3936 EKtot = 5.0540 EPtot = 4.3396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6556 EAMBER (non-restraint) = -0.3159 ------------------------------------------------------------------------------ NSTEP = 1101 TIME(PS) = 1.101 TEMP(K) = 834.37 PRESS = 0.0 Etot = 9.3070 EKtot = 4.9741 EPtot = 4.3329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3164 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6492 EAMBER (non-restraint) = -0.3164 ------------------------------------------------------------------------------ NSTEP = 1102 TIME(PS) = 1.102 TEMP(K) = 843.11 PRESS = 0.0 Etot = 9.3526 EKtot = 5.0262 EPtot = 4.3264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3168 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6432 EAMBER (non-restraint) = -0.3168 ------------------------------------------------------------------------------ NSTEP = 1103 TIME(PS) = 1.103 TEMP(K) = 863.42 PRESS = 0.0 Etot = 9.4671 EKtot = 5.1473 EPtot = 4.3198 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3172 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6370 EAMBER (non-restraint) = -0.3172 ------------------------------------------------------------------------------ NSTEP = 1104 TIME(PS) = 1.104 TEMP(K) = 865.28 PRESS = 0.0 Etot = 9.4716 EKtot = 5.1584 EPtot = 4.3131 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3175 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6307 EAMBER (non-restraint) = -0.3175 ------------------------------------------------------------------------------ NSTEP = 1105 TIME(PS) = 1.105 TEMP(K) = 875.05 PRESS = 0.0 Etot = 9.5237 EKtot = 5.2167 EPtot = 4.3070 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3179 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6250 EAMBER (non-restraint) = -0.3179 ------------------------------------------------------------------------------ NSTEP = 1106 TIME(PS) = 1.106 TEMP(K) = 917.46 PRESS = 0.0 Etot = 9.7704 EKtot = 5.4695 EPtot = 4.3009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3183 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6192 EAMBER (non-restraint) = -0.3183 ------------------------------------------------------------------------------ NSTEP = 1107 TIME(PS) = 1.107 TEMP(K) = 937.50 PRESS = 0.0 Etot = 9.8840 EKtot = 5.5890 EPtot = 4.2950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3187 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6138 EAMBER (non-restraint) = -0.3187 ------------------------------------------------------------------------------ NSTEP = 1108 TIME(PS) = 1.108 TEMP(K) = 931.32 PRESS = 0.0 Etot = 9.8413 EKtot = 5.5521 EPtot = 4.2892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3191 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6083 EAMBER (non-restraint) = -0.3191 ------------------------------------------------------------------------------ NSTEP = 1109 TIME(PS) = 1.109 TEMP(K) = 934.30 PRESS = 0.0 Etot = 9.8532 EKtot = 5.5699 EPtot = 4.2833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3194 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6027 EAMBER (non-restraint) = -0.3194 ------------------------------------------------------------------------------ NSTEP = 1110 TIME(PS) = 1.110 TEMP(K) = 954.38 PRESS = 0.0 Etot = 9.9669 EKtot = 5.6896 EPtot = 4.2773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3198 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5971 EAMBER (non-restraint) = -0.3198 ------------------------------------------------------------------------------ NSTEP = 1111 TIME(PS) = 1.111 TEMP(K) = 980.38 PRESS = 0.0 Etot = 10.1156 EKtot = 5.8446 EPtot = 4.2710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3201 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5912 EAMBER (non-restraint) = -0.3201 ------------------------------------------------------------------------------ NSTEP = 1112 TIME(PS) = 1.112 TEMP(K) = 981.15 PRESS = 0.0 Etot = 10.1138 EKtot = 5.8492 EPtot = 4.2646 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3205 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5851 EAMBER (non-restraint) = -0.3205 ------------------------------------------------------------------------------ NSTEP = 1113 TIME(PS) = 1.113 TEMP(K) = 968.79 PRESS = 0.0 Etot = 10.0337 EKtot = 5.7755 EPtot = 4.2582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3208 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5790 EAMBER (non-restraint) = -0.3208 ------------------------------------------------------------------------------ NSTEP = 1114 TIME(PS) = 1.114 TEMP(K) = 965.23 PRESS = 0.0 Etot = 10.0060 EKtot = 5.7543 EPtot = 4.2516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3212 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5728 EAMBER (non-restraint) = -0.3212 ------------------------------------------------------------------------------ NSTEP = 1115 TIME(PS) = 1.115 TEMP(K) = 961.91 PRESS = 0.0 Etot = 9.9799 EKtot = 5.7345 EPtot = 4.2454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3215 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5669 EAMBER (non-restraint) = -0.3215 ------------------------------------------------------------------------------ NSTEP = 1116 TIME(PS) = 1.116 TEMP(K) = 970.74 PRESS = 0.0 Etot = 10.0263 EKtot = 5.7872 EPtot = 4.2391 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5610 EAMBER (non-restraint) = -0.3219 ------------------------------------------------------------------------------ NSTEP = 1117 TIME(PS) = 1.117 TEMP(K) = 983.57 PRESS = 0.0 Etot = 10.0965 EKtot = 5.8636 EPtot = 4.2329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5551 EAMBER (non-restraint) = -0.3222 ------------------------------------------------------------------------------ NSTEP = 1118 TIME(PS) = 1.118 TEMP(K) = 982.94 PRESS = 0.0 Etot = 10.0866 EKtot = 5.8599 EPtot = 4.2268 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5493 EAMBER (non-restraint) = -0.3225 ------------------------------------------------------------------------------ NSTEP = 1119 TIME(PS) = 1.119 TEMP(K) = 967.88 PRESS = 0.0 Etot = 9.9912 EKtot = 5.7701 EPtot = 4.2211 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5439 EAMBER (non-restraint) = -0.3228 ------------------------------------------------------------------------------ NSTEP = 1120 TIME(PS) = 1.120 TEMP(K) = 953.80 PRESS = 0.0 Etot = 9.9019 EKtot = 5.6862 EPtot = 4.2157 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5388 EAMBER (non-restraint) = -0.3231 ------------------------------------------------------------------------------ NSTEP = 1121 TIME(PS) = 1.121 TEMP(K) = 945.84 PRESS = 0.0 Etot = 9.8492 EKtot = 5.6387 EPtot = 4.2105 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5339 EAMBER (non-restraint) = -0.3234 ------------------------------------------------------------------------------ NSTEP = 1122 TIME(PS) = 1.122 TEMP(K) = 917.30 PRESS = 0.0 Etot = 9.6737 EKtot = 5.4685 EPtot = 4.2052 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5289 EAMBER (non-restraint) = -0.3237 ------------------------------------------------------------------------------ NSTEP = 1123 TIME(PS) = 1.123 TEMP(K) = 868.66 PRESS = 0.0 Etot = 9.3786 EKtot = 5.1786 EPtot = 4.2000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3240 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5240 EAMBER (non-restraint) = -0.3240 ------------------------------------------------------------------------------ NSTEP = 1124 TIME(PS) = 1.124 TEMP(K) = 829.47 PRESS = 0.0 Etot = 9.1397 EKtot = 4.9450 EPtot = 4.1947 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3243 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5190 EAMBER (non-restraint) = -0.3243 ------------------------------------------------------------------------------ NSTEP = 1125 TIME(PS) = 1.125 TEMP(K) = 835.97 PRESS = 0.0 Etot = 9.1739 EKtot = 4.9837 EPtot = 4.1901 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3246 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5148 EAMBER (non-restraint) = -0.3246 ------------------------------------------------------------------------------ NSTEP = 1126 TIME(PS) = 1.126 TEMP(K) = 842.44 PRESS = 0.0 Etot = 9.2077 EKtot = 5.0223 EPtot = 4.1854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5104 EAMBER (non-restraint) = -0.3250 ------------------------------------------------------------------------------ NSTEP = 1127 TIME(PS) = 1.127 TEMP(K) = 828.41 PRESS = 0.0 Etot = 9.1192 EKtot = 4.9386 EPtot = 4.1806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3253 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5059 EAMBER (non-restraint) = -0.3253 ------------------------------------------------------------------------------ NSTEP = 1128 TIME(PS) = 1.128 TEMP(K) = 835.92 PRESS = 0.0 Etot = 9.1593 EKtot = 4.9834 EPtot = 4.1759 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5016 EAMBER (non-restraint) = -0.3257 ------------------------------------------------------------------------------ NSTEP = 1129 TIME(PS) = 1.129 TEMP(K) = 846.39 PRESS = 0.0 Etot = 9.2168 EKtot = 5.0458 EPtot = 4.1710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3260 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4970 EAMBER (non-restraint) = -0.3260 ------------------------------------------------------------------------------ NSTEP = 1130 TIME(PS) = 1.130 TEMP(K) = 863.23 PRESS = 0.0 Etot = 9.3122 EKtot = 5.1462 EPtot = 4.1659 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3264 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4923 EAMBER (non-restraint) = -0.3264 ------------------------------------------------------------------------------ NSTEP = 1131 TIME(PS) = 1.131 TEMP(K) = 868.83 PRESS = 0.0 Etot = 9.3402 EKtot = 5.1796 EPtot = 4.1606 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3267 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4874 EAMBER (non-restraint) = -0.3267 ------------------------------------------------------------------------------ NSTEP = 1132 TIME(PS) = 1.132 TEMP(K) = 852.16 PRESS = 0.0 Etot = 9.2356 EKtot = 5.0802 EPtot = 4.1553 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4824 EAMBER (non-restraint) = -0.3271 ------------------------------------------------------------------------------ NSTEP = 1133 TIME(PS) = 1.133 TEMP(K) = 834.43 PRESS = 0.0 Etot = 9.1245 EKtot = 4.9745 EPtot = 4.1500 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4774 EAMBER (non-restraint) = -0.3274 ------------------------------------------------------------------------------ NSTEP = 1134 TIME(PS) = 1.134 TEMP(K) = 803.89 PRESS = 0.0 Etot = 8.9369 EKtot = 4.7925 EPtot = 4.1445 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4723 EAMBER (non-restraint) = -0.3278 ------------------------------------------------------------------------------ NSTEP = 1135 TIME(PS) = 1.135 TEMP(K) = 782.62 PRESS = 0.0 Etot = 8.8050 EKtot = 4.6657 EPtot = 4.1393 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4675 EAMBER (non-restraint) = -0.3281 ------------------------------------------------------------------------------ NSTEP = 1136 TIME(PS) = 1.136 TEMP(K) = 767.83 PRESS = 0.0 Etot = 8.7116 EKtot = 4.5775 EPtot = 4.1341 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4626 EAMBER (non-restraint) = -0.3285 ------------------------------------------------------------------------------ NSTEP = 1137 TIME(PS) = 1.137 TEMP(K) = 742.06 PRESS = 0.0 Etot = 8.5526 EKtot = 4.4238 EPtot = 4.1288 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4576 EAMBER (non-restraint) = -0.3288 ------------------------------------------------------------------------------ NSTEP = 1138 TIME(PS) = 1.138 TEMP(K) = 718.43 PRESS = 0.0 Etot = 8.4062 EKtot = 4.2829 EPtot = 4.1232 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4525 EAMBER (non-restraint) = -0.3292 ------------------------------------------------------------------------------ NSTEP = 1139 TIME(PS) = 1.139 TEMP(K) = 714.91 PRESS = 0.0 Etot = 8.3799 EKtot = 4.2620 EPtot = 4.1179 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4474 EAMBER (non-restraint) = -0.3296 ------------------------------------------------------------------------------ NSTEP = 1140 TIME(PS) = 1.140 TEMP(K) = 735.07 PRESS = 0.0 Etot = 8.4945 EKtot = 4.3822 EPtot = 4.1123 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4422 EAMBER (non-restraint) = -0.3299 ------------------------------------------------------------------------------ NSTEP = 1141 TIME(PS) = 1.141 TEMP(K) = 751.74 PRESS = 0.0 Etot = 8.5884 EKtot = 4.4815 EPtot = 4.1068 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3303 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4371 EAMBER (non-restraint) = -0.3303 ------------------------------------------------------------------------------ NSTEP = 1142 TIME(PS) = 1.142 TEMP(K) = 751.02 PRESS = 0.0 Etot = 8.5788 EKtot = 4.4772 EPtot = 4.1016 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4323 EAMBER (non-restraint) = -0.3307 ------------------------------------------------------------------------------ NSTEP = 1143 TIME(PS) = 1.143 TEMP(K) = 753.04 PRESS = 0.0 Etot = 8.5855 EKtot = 4.4893 EPtot = 4.0962 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3311 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4273 EAMBER (non-restraint) = -0.3311 ------------------------------------------------------------------------------ NSTEP = 1144 TIME(PS) = 1.144 TEMP(K) = 766.09 PRESS = 0.0 Etot = 8.6579 EKtot = 4.5671 EPtot = 4.0908 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4224 EAMBER (non-restraint) = -0.3316 ------------------------------------------------------------------------------ NSTEP = 1145 TIME(PS) = 1.145 TEMP(K) = 783.25 PRESS = 0.0 Etot = 8.7547 EKtot = 4.6694 EPtot = 4.0852 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3320 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4172 EAMBER (non-restraint) = -0.3320 ------------------------------------------------------------------------------ NSTEP = 1146 TIME(PS) = 1.146 TEMP(K) = 804.08 PRESS = 0.0 Etot = 8.8732 EKtot = 4.7936 EPtot = 4.0796 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3324 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4120 EAMBER (non-restraint) = -0.3324 ------------------------------------------------------------------------------ NSTEP = 1147 TIME(PS) = 1.147 TEMP(K) = 827.99 PRESS = 0.0 Etot = 9.0101 EKtot = 4.9361 EPtot = 4.0739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3328 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4068 EAMBER (non-restraint) = -0.3328 ------------------------------------------------------------------------------ NSTEP = 1148 TIME(PS) = 1.148 TEMP(K) = 847.63 PRESS = 0.0 Etot = 9.1214 EKtot = 5.0532 EPtot = 4.0681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3333 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4014 EAMBER (non-restraint) = -0.3333 ------------------------------------------------------------------------------ NSTEP = 1149 TIME(PS) = 1.149 TEMP(K) = 865.50 PRESS = 0.0 Etot = 9.2219 EKtot = 5.1597 EPtot = 4.0622 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3959 EAMBER (non-restraint) = -0.3337 ------------------------------------------------------------------------------ NSTEP = 1150 TIME(PS) = 1.150 TEMP(K) = 890.80 PRESS = 0.0 Etot = 9.3663 EKtot = 5.3106 EPtot = 4.0557 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3899 EAMBER (non-restraint) = -0.3342 ------------------------------------------------------------------------------ NSTEP = 1151 TIME(PS) = 1.151 TEMP(K) = 868.64 PRESS = 0.0 Etot = 9.2278 EKtot = 5.1785 EPtot = 4.0493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3840 EAMBER (non-restraint) = -0.3347 ------------------------------------------------------------------------------ NSTEP = 1152 TIME(PS) = 1.152 TEMP(K) = 833.03 PRESS = 0.0 Etot = 9.0094 EKtot = 4.9662 EPtot = 4.0433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3784 EAMBER (non-restraint) = -0.3351 ------------------------------------------------------------------------------ NSTEP = 1153 TIME(PS) = 1.153 TEMP(K) = 832.09 PRESS = 0.0 Etot = 8.9980 EKtot = 4.9606 EPtot = 4.0374 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3730 EAMBER (non-restraint) = -0.3355 ------------------------------------------------------------------------------ NSTEP = 1154 TIME(PS) = 1.154 TEMP(K) = 824.18 PRESS = 0.0 Etot = 8.9452 EKtot = 4.9134 EPtot = 4.0318 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3678 EAMBER (non-restraint) = -0.3360 ------------------------------------------------------------------------------ NSTEP = 1155 TIME(PS) = 1.155 TEMP(K) = 834.96 PRESS = 0.0 Etot = 9.0039 EKtot = 4.9777 EPtot = 4.0263 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3364 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3626 EAMBER (non-restraint) = -0.3364 ------------------------------------------------------------------------------ NSTEP = 1156 TIME(PS) = 1.156 TEMP(K) = 853.95 PRESS = 0.0 Etot = 9.1112 EKtot = 5.0909 EPtot = 4.0203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3571 EAMBER (non-restraint) = -0.3368 ------------------------------------------------------------------------------ NSTEP = 1157 TIME(PS) = 1.157 TEMP(K) = 853.82 PRESS = 0.0 Etot = 9.1042 EKtot = 5.0901 EPtot = 4.0140 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3513 EAMBER (non-restraint) = -0.3373 ------------------------------------------------------------------------------ NSTEP = 1158 TIME(PS) = 1.158 TEMP(K) = 871.60 PRESS = 0.0 Etot = 9.2038 EKtot = 5.1961 EPtot = 4.0077 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3378 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3455 EAMBER (non-restraint) = -0.3378 ------------------------------------------------------------------------------ NSTEP = 1159 TIME(PS) = 1.159 TEMP(K) = 870.88 PRESS = 0.0 Etot = 9.1929 EKtot = 5.1918 EPtot = 4.0011 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3382 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3393 EAMBER (non-restraint) = -0.3382 ------------------------------------------------------------------------------ NSTEP = 1160 TIME(PS) = 1.160 TEMP(K) = 855.98 PRESS = 0.0 Etot = 9.0976 EKtot = 5.1030 EPtot = 3.9946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3387 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3333 EAMBER (non-restraint) = -0.3387 ------------------------------------------------------------------------------ NSTEP = 1161 TIME(PS) = 1.161 TEMP(K) = 868.39 PRESS = 0.0 Etot = 9.1648 EKtot = 5.1770 EPtot = 3.9878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3392 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3270 EAMBER (non-restraint) = -0.3392 ------------------------------------------------------------------------------ NSTEP = 1162 TIME(PS) = 1.162 TEMP(K) = 888.89 PRESS = 0.0 Etot = 9.2806 EKtot = 5.2992 EPtot = 3.9814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3210 EAMBER (non-restraint) = -0.3396 ------------------------------------------------------------------------------ NSTEP = 1163 TIME(PS) = 1.163 TEMP(K) = 892.25 PRESS = 0.0 Etot = 9.2940 EKtot = 5.3192 EPtot = 3.9748 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3149 EAMBER (non-restraint) = -0.3401 ------------------------------------------------------------------------------ NSTEP = 1164 TIME(PS) = 1.164 TEMP(K) = 876.69 PRESS = 0.0 Etot = 9.1944 EKtot = 5.2264 EPtot = 3.9680 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3086 EAMBER (non-restraint) = -0.3406 ------------------------------------------------------------------------------ NSTEP = 1165 TIME(PS) = 1.165 TEMP(K) = 880.54 PRESS = 0.0 Etot = 9.2109 EKtot = 5.2494 EPtot = 3.9615 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3410 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3025 EAMBER (non-restraint) = -0.3410 ------------------------------------------------------------------------------ NSTEP = 1166 TIME(PS) = 1.166 TEMP(K) = 894.41 PRESS = 0.0 Etot = 9.2870 EKtot = 5.3321 EPtot = 3.9548 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3415 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2963 EAMBER (non-restraint) = -0.3415 ------------------------------------------------------------------------------ NSTEP = 1167 TIME(PS) = 1.167 TEMP(K) = 908.06 PRESS = 0.0 Etot = 9.3611 EKtot = 5.4135 EPtot = 3.9476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3420 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2896 EAMBER (non-restraint) = -0.3420 ------------------------------------------------------------------------------ NSTEP = 1168 TIME(PS) = 1.168 TEMP(K) = 906.31 PRESS = 0.0 Etot = 9.3432 EKtot = 5.4030 EPtot = 3.9402 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3425 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2827 EAMBER (non-restraint) = -0.3425 ------------------------------------------------------------------------------ NSTEP = 1169 TIME(PS) = 1.169 TEMP(K) = 878.70 PRESS = 0.0 Etot = 9.1713 EKtot = 5.2384 EPtot = 3.9328 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3430 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2758 EAMBER (non-restraint) = -0.3430 ------------------------------------------------------------------------------ NSTEP = 1170 TIME(PS) = 1.170 TEMP(K) = 862.77 PRESS = 0.0 Etot = 9.0692 EKtot = 5.1435 EPtot = 3.9257 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3435 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2692 EAMBER (non-restraint) = -0.3435 ------------------------------------------------------------------------------ NSTEP = 1171 TIME(PS) = 1.171 TEMP(K) = 859.52 PRESS = 0.0 Etot = 9.0429 EKtot = 5.1241 EPtot = 3.9188 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2627 EAMBER (non-restraint) = -0.3439 ------------------------------------------------------------------------------ NSTEP = 1172 TIME(PS) = 1.172 TEMP(K) = 856.18 PRESS = 0.0 Etot = 9.0161 EKtot = 5.1042 EPtot = 3.9119 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3444 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2563 EAMBER (non-restraint) = -0.3444 ------------------------------------------------------------------------------ NSTEP = 1173 TIME(PS) = 1.173 TEMP(K) = 837.62 PRESS = 0.0 Etot = 8.8986 EKtot = 4.9935 EPtot = 3.9051 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2500 EAMBER (non-restraint) = -0.3448 ------------------------------------------------------------------------------ NSTEP = 1174 TIME(PS) = 1.174 TEMP(K) = 815.30 PRESS = 0.0 Etot = 8.7587 EKtot = 4.8605 EPtot = 3.8982 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3453 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2435 EAMBER (non-restraint) = -0.3453 ------------------------------------------------------------------------------ NSTEP = 1175 TIME(PS) = 1.175 TEMP(K) = 807.86 PRESS = 0.0 Etot = 8.7074 EKtot = 4.8161 EPtot = 3.8913 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3457 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2370 EAMBER (non-restraint) = -0.3457 ------------------------------------------------------------------------------ NSTEP = 1176 TIME(PS) = 1.176 TEMP(K) = 811.70 PRESS = 0.0 Etot = 8.7233 EKtot = 4.8390 EPtot = 3.8843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3462 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2304 EAMBER (non-restraint) = -0.3462 ------------------------------------------------------------------------------ NSTEP = 1177 TIME(PS) = 1.177 TEMP(K) = 804.76 PRESS = 0.0 Etot = 8.6750 EKtot = 4.7976 EPtot = 3.8774 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3466 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2241 EAMBER (non-restraint) = -0.3466 ------------------------------------------------------------------------------ NSTEP = 1178 TIME(PS) = 1.178 TEMP(K) = 793.38 PRESS = 0.0 Etot = 8.6007 EKtot = 4.7298 EPtot = 3.8709 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3471 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2180 EAMBER (non-restraint) = -0.3471 ------------------------------------------------------------------------------ NSTEP = 1179 TIME(PS) = 1.179 TEMP(K) = 785.77 PRESS = 0.0 Etot = 8.5489 EKtot = 4.6844 EPtot = 3.8644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2120 EAMBER (non-restraint) = -0.3475 ------------------------------------------------------------------------------ NSTEP = 1180 TIME(PS) = 1.180 TEMP(K) = 801.58 PRESS = 0.0 Etot = 8.6369 EKtot = 4.7787 EPtot = 3.8582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2062 EAMBER (non-restraint) = -0.3480 ------------------------------------------------------------------------------ NSTEP = 1181 TIME(PS) = 1.181 TEMP(K) = 839.75 PRESS = 0.0 Etot = 8.8583 EKtot = 5.0062 EPtot = 3.8520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3485 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2005 EAMBER (non-restraint) = -0.3485 ------------------------------------------------------------------------------ NSTEP = 1182 TIME(PS) = 1.182 TEMP(K) = 848.58 PRESS = 0.0 Etot = 8.9047 EKtot = 5.0589 EPtot = 3.8458 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3489 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1947 EAMBER (non-restraint) = -0.3489 ------------------------------------------------------------------------------ NSTEP = 1183 TIME(PS) = 1.183 TEMP(K) = 858.01 PRESS = 0.0 Etot = 8.9545 EKtot = 5.1151 EPtot = 3.8394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3493 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1887 EAMBER (non-restraint) = -0.3493 ------------------------------------------------------------------------------ NSTEP = 1184 TIME(PS) = 1.184 TEMP(K) = 860.12 PRESS = 0.0 Etot = 8.9608 EKtot = 5.1277 EPtot = 3.8331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3497 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1828 EAMBER (non-restraint) = -0.3497 ------------------------------------------------------------------------------ NSTEP = 1185 TIME(PS) = 1.185 TEMP(K) = 853.13 PRESS = 0.0 Etot = 8.9132 EKtot = 5.0860 EPtot = 3.8272 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3501 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1773 EAMBER (non-restraint) = -0.3501 ------------------------------------------------------------------------------ NSTEP = 1186 TIME(PS) = 1.186 TEMP(K) = 863.41 PRESS = 0.0 Etot = 8.9686 EKtot = 5.1473 EPtot = 3.8214 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3504 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1718 EAMBER (non-restraint) = -0.3504 ------------------------------------------------------------------------------ NSTEP = 1187 TIME(PS) = 1.187 TEMP(K) = 873.35 PRESS = 0.0 Etot = 9.0218 EKtot = 5.2066 EPtot = 3.8153 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3508 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1660 EAMBER (non-restraint) = -0.3508 ------------------------------------------------------------------------------ NSTEP = 1188 TIME(PS) = 1.188 TEMP(K) = 848.43 PRESS = 0.0 Etot = 8.8674 EKtot = 5.0580 EPtot = 3.8094 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3511 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1605 EAMBER (non-restraint) = -0.3511 ------------------------------------------------------------------------------ NSTEP = 1189 TIME(PS) = 1.189 TEMP(K) = 839.94 PRESS = 0.0 Etot = 8.8114 EKtot = 5.0074 EPtot = 3.8040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3513 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1553 EAMBER (non-restraint) = -0.3513 ------------------------------------------------------------------------------ NSTEP = 1190 TIME(PS) = 1.190 TEMP(K) = 846.12 PRESS = 0.0 Etot = 8.8427 EKtot = 5.0442 EPtot = 3.7985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3516 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1501 EAMBER (non-restraint) = -0.3516 ------------------------------------------------------------------------------ NSTEP = 1191 TIME(PS) = 1.191 TEMP(K) = 833.05 PRESS = 0.0 Etot = 8.7592 EKtot = 4.9663 EPtot = 3.7929 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3519 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1448 EAMBER (non-restraint) = -0.3519 ------------------------------------------------------------------------------ NSTEP = 1192 TIME(PS) = 1.192 TEMP(K) = 849.03 PRESS = 0.0 Etot = 8.8490 EKtot = 5.0616 EPtot = 3.7875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3522 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1396 EAMBER (non-restraint) = -0.3522 ------------------------------------------------------------------------------ NSTEP = 1193 TIME(PS) = 1.193 TEMP(K) = 860.37 PRESS = 0.0 Etot = 8.9109 EKtot = 5.1291 EPtot = 3.7817 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3525 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1342 EAMBER (non-restraint) = -0.3525 ------------------------------------------------------------------------------ NSTEP = 1194 TIME(PS) = 1.194 TEMP(K) = 851.56 PRESS = 0.0 Etot = 8.8528 EKtot = 5.0767 EPtot = 3.7762 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3528 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1290 EAMBER (non-restraint) = -0.3528 ------------------------------------------------------------------------------ NSTEP = 1195 TIME(PS) = 1.195 TEMP(K) = 835.55 PRESS = 0.0 Etot = 8.7516 EKtot = 4.9812 EPtot = 3.7703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3532 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1235 EAMBER (non-restraint) = -0.3532 ------------------------------------------------------------------------------ NSTEP = 1196 TIME(PS) = 1.196 TEMP(K) = 810.49 PRESS = 0.0 Etot = 8.5965 EKtot = 4.8318 EPtot = 3.7647 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3535 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1183 EAMBER (non-restraint) = -0.3535 ------------------------------------------------------------------------------ NSTEP = 1197 TIME(PS) = 1.197 TEMP(K) = 776.23 PRESS = 0.0 Etot = 8.3865 EKtot = 4.6276 EPtot = 3.7590 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3539 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1129 EAMBER (non-restraint) = -0.3539 ------------------------------------------------------------------------------ NSTEP = 1198 TIME(PS) = 1.198 TEMP(K) = 773.14 PRESS = 0.0 Etot = 8.3626 EKtot = 4.6092 EPtot = 3.7535 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3542 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1077 EAMBER (non-restraint) = -0.3542 ------------------------------------------------------------------------------ NSTEP = 1199 TIME(PS) = 1.199 TEMP(K) = 787.89 PRESS = 0.0 Etot = 8.4444 EKtot = 4.6971 EPtot = 3.7473 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3546 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1019 EAMBER (non-restraint) = -0.3546 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 794.98 PRESS = 0.0 Etot = 8.4804 EKtot = 4.7393 EPtot = 3.7411 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3550 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0961 EAMBER (non-restraint) = -0.3550 ------------------------------------------------------------------------------ NSTEP = 1201 TIME(PS) = 1.201 TEMP(K) = 811.76 PRESS = 0.0 Etot = 8.5742 EKtot = 4.8394 EPtot = 3.7348 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3554 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0902 EAMBER (non-restraint) = -0.3554 ------------------------------------------------------------------------------ NSTEP = 1202 TIME(PS) = 1.202 TEMP(K) = 837.74 PRESS = 0.0 Etot = 8.7228 EKtot = 4.9943 EPtot = 3.7285 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3557 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0842 EAMBER (non-restraint) = -0.3557 ------------------------------------------------------------------------------ NSTEP = 1203 TIME(PS) = 1.203 TEMP(K) = 873.14 PRESS = 0.0 Etot = 8.9274 EKtot = 5.2053 EPtot = 3.7221 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3560 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0781 EAMBER (non-restraint) = -0.3560 ------------------------------------------------------------------------------ NSTEP = 1204 TIME(PS) = 1.204 TEMP(K) = 886.49 PRESS = 0.0 Etot = 9.0005 EKtot = 5.2849 EPtot = 3.7156 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3562 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0719 EAMBER (non-restraint) = -0.3562 ------------------------------------------------------------------------------ NSTEP = 1205 TIME(PS) = 1.205 TEMP(K) = 890.45 PRESS = 0.0 Etot = 9.0175 EKtot = 5.3085 EPtot = 3.7090 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3565 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0655 EAMBER (non-restraint) = -0.3565 ------------------------------------------------------------------------------ NSTEP = 1206 TIME(PS) = 1.206 TEMP(K) = 897.47 PRESS = 0.0 Etot = 9.0525 EKtot = 5.3503 EPtot = 3.7022 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3568 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0590 EAMBER (non-restraint) = -0.3568 ------------------------------------------------------------------------------ NSTEP = 1207 TIME(PS) = 1.207 TEMP(K) = 899.11 PRESS = 0.0 Etot = 9.0557 EKtot = 5.3601 EPtot = 3.6957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3571 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0527 EAMBER (non-restraint) = -0.3571 ------------------------------------------------------------------------------ NSTEP = 1208 TIME(PS) = 1.208 TEMP(K) = 904.02 PRESS = 0.0 Etot = 9.0784 EKtot = 5.3894 EPtot = 3.6890 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0463 EAMBER (non-restraint) = -0.3573 ------------------------------------------------------------------------------ NSTEP = 1209 TIME(PS) = 1.209 TEMP(K) = 926.80 PRESS = 0.0 Etot = 9.2076 EKtot = 5.5252 EPtot = 3.6824 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3576 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0400 EAMBER (non-restraint) = -0.3576 ------------------------------------------------------------------------------ NSTEP = 1210 TIME(PS) = 1.210 TEMP(K) = 976.72 PRESS = 0.0 Etot = 9.4984 EKtot = 5.8228 EPtot = 3.6756 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3578 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0334 EAMBER (non-restraint) = -0.3578 ------------------------------------------------------------------------------ NSTEP = 1211 TIME(PS) = 1.211 TEMP(K) = 1018.60 PRESS = 0.0 Etot = 9.7409 EKtot = 6.0724 EPtot = 3.6684 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3580 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0264 EAMBER (non-restraint) = -0.3580 ------------------------------------------------------------------------------ NSTEP = 1212 TIME(PS) = 1.212 TEMP(K) = 1027.06 PRESS = 0.0 Etot = 9.7841 EKtot = 6.1229 EPtot = 3.6612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3582 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0194 EAMBER (non-restraint) = -0.3582 ------------------------------------------------------------------------------ NSTEP = 1213 TIME(PS) = 1.213 TEMP(K) = 1006.04 PRESS = 0.0 Etot = 9.6512 EKtot = 5.9976 EPtot = 3.6536 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3585 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0121 EAMBER (non-restraint) = -0.3585 ------------------------------------------------------------------------------ NSTEP = 1214 TIME(PS) = 1.214 TEMP(K) = 1002.20 PRESS = 0.0 Etot = 9.6207 EKtot = 5.9747 EPtot = 3.6460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0048 EAMBER (non-restraint) = -0.3588 ------------------------------------------------------------------------------ NSTEP = 1215 TIME(PS) = 1.215 TEMP(K) = 1011.06 PRESS = 0.0 Etot = 9.6660 EKtot = 6.0275 EPtot = 3.6385 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3590 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9975 EAMBER (non-restraint) = -0.3590 ------------------------------------------------------------------------------ NSTEP = 1216 TIME(PS) = 1.216 TEMP(K) = 999.79 PRESS = 0.0 Etot = 9.5914 EKtot = 5.9603 EPtot = 3.6311 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3592 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9904 EAMBER (non-restraint) = -0.3592 ------------------------------------------------------------------------------ NSTEP = 1217 TIME(PS) = 1.217 TEMP(K) = 991.44 PRESS = 0.0 Etot = 9.5342 EKtot = 5.9106 EPtot = 3.6237 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3595 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9831 EAMBER (non-restraint) = -0.3595 ------------------------------------------------------------------------------ NSTEP = 1218 TIME(PS) = 1.218 TEMP(K) = 984.07 PRESS = 0.0 Etot = 9.4829 EKtot = 5.8666 EPtot = 3.6163 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3597 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9759 EAMBER (non-restraint) = -0.3597 ------------------------------------------------------------------------------ NSTEP = 1219 TIME(PS) = 1.219 TEMP(K) = 998.35 PRESS = 0.0 Etot = 9.5609 EKtot = 5.9518 EPtot = 3.6091 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3599 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9690 EAMBER (non-restraint) = -0.3599 ------------------------------------------------------------------------------ NSTEP = 1220 TIME(PS) = 1.220 TEMP(K) = 1023.19 PRESS = 0.0 Etot = 9.7018 EKtot = 6.0998 EPtot = 3.6020 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3601 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9621 EAMBER (non-restraint) = -0.3601 ------------------------------------------------------------------------------ NSTEP = 1221 TIME(PS) = 1.221 TEMP(K) = 1061.69 PRESS = 0.0 Etot = 9.9241 EKtot = 6.3294 EPtot = 3.5948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3603 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9550 EAMBER (non-restraint) = -0.3603 ------------------------------------------------------------------------------ NSTEP = 1222 TIME(PS) = 1.222 TEMP(K) = 1105.69 PRESS = 0.0 Etot = 10.1792 EKtot = 6.5917 EPtot = 3.5875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3605 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9480 EAMBER (non-restraint) = -0.3605 ------------------------------------------------------------------------------ NSTEP = 1223 TIME(PS) = 1.223 TEMP(K) = 1109.93 PRESS = 0.0 Etot = 10.1972 EKtot = 6.6169 EPtot = 3.5802 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3607 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9409 EAMBER (non-restraint) = -0.3607 ------------------------------------------------------------------------------ NSTEP = 1224 TIME(PS) = 1.224 TEMP(K) = 1104.91 PRESS = 0.0 Etot = 10.1604 EKtot = 6.5870 EPtot = 3.5733 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3609 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9342 EAMBER (non-restraint) = -0.3609 ------------------------------------------------------------------------------ NSTEP = 1225 TIME(PS) = 1.225 TEMP(K) = 1124.04 PRESS = 0.0 Etot = 10.2671 EKtot = 6.7010 EPtot = 3.5661 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3611 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9271 EAMBER (non-restraint) = -0.3611 ------------------------------------------------------------------------------ NSTEP = 1226 TIME(PS) = 1.226 TEMP(K) = 1138.66 PRESS = 0.0 Etot = 10.3469 EKtot = 6.7882 EPtot = 3.5587 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3613 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9200 EAMBER (non-restraint) = -0.3613 ------------------------------------------------------------------------------ NSTEP = 1227 TIME(PS) = 1.227 TEMP(K) = 1149.04 PRESS = 0.0 Etot = 10.4016 EKtot = 6.8501 EPtot = 3.5515 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3615 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9130 EAMBER (non-restraint) = -0.3615 ------------------------------------------------------------------------------ NSTEP = 1228 TIME(PS) = 1.228 TEMP(K) = 1164.65 PRESS = 0.0 Etot = 10.4870 EKtot = 6.9431 EPtot = 3.5439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3616 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9055 EAMBER (non-restraint) = -0.3616 ------------------------------------------------------------------------------ NSTEP = 1229 TIME(PS) = 1.229 TEMP(K) = 1174.53 PRESS = 0.0 Etot = 10.5379 EKtot = 7.0020 EPtot = 3.5358 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8977 EAMBER (non-restraint) = -0.3618 ------------------------------------------------------------------------------ NSTEP = 1230 TIME(PS) = 1.230 TEMP(K) = 1192.70 PRESS = 0.0 Etot = 10.6382 EKtot = 7.1104 EPtot = 3.5278 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3620 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8899 EAMBER (non-restraint) = -0.3620 ------------------------------------------------------------------------------ NSTEP = 1231 TIME(PS) = 1.231 TEMP(K) = 1200.75 PRESS = 0.0 Etot = 10.6779 EKtot = 7.1584 EPtot = 3.5195 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3623 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8818 EAMBER (non-restraint) = -0.3623 ------------------------------------------------------------------------------ NSTEP = 1232 TIME(PS) = 1.232 TEMP(K) = 1177.92 PRESS = 0.0 Etot = 10.5339 EKtot = 7.0222 EPtot = 3.5117 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3625 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8741 EAMBER (non-restraint) = -0.3625 ------------------------------------------------------------------------------ NSTEP = 1233 TIME(PS) = 1.233 TEMP(K) = 1178.57 PRESS = 0.0 Etot = 10.5300 EKtot = 7.0261 EPtot = 3.5038 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3627 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8665 EAMBER (non-restraint) = -0.3627 ------------------------------------------------------------------------------ NSTEP = 1234 TIME(PS) = 1.234 TEMP(K) = 1189.23 PRESS = 0.0 Etot = 10.5856 EKtot = 7.0897 EPtot = 3.4959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3629 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8587 EAMBER (non-restraint) = -0.3629 ------------------------------------------------------------------------------ NSTEP = 1235 TIME(PS) = 1.235 TEMP(K) = 1178.49 PRESS = 0.0 Etot = 10.5136 EKtot = 7.0257 EPtot = 3.4879 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3631 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8510 EAMBER (non-restraint) = -0.3631 ------------------------------------------------------------------------------ NSTEP = 1236 TIME(PS) = 1.236 TEMP(K) = 1185.18 PRESS = 0.0 Etot = 10.5458 EKtot = 7.0655 EPtot = 3.4803 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3633 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8436 EAMBER (non-restraint) = -0.3633 ------------------------------------------------------------------------------ NSTEP = 1237 TIME(PS) = 1.237 TEMP(K) = 1217.47 PRESS = 0.0 Etot = 10.7304 EKtot = 7.2581 EPtot = 3.4724 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3635 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8359 EAMBER (non-restraint) = -0.3635 ------------------------------------------------------------------------------ NSTEP = 1238 TIME(PS) = 1.238 TEMP(K) = 1254.07 PRESS = 0.0 Etot = 10.9405 EKtot = 7.4762 EPtot = 3.4643 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3638 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8281 EAMBER (non-restraint) = -0.3638 ------------------------------------------------------------------------------ NSTEP = 1239 TIME(PS) = 1.239 TEMP(K) = 1269.79 PRESS = 0.0 Etot = 11.0258 EKtot = 7.5699 EPtot = 3.4558 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3641 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8199 EAMBER (non-restraint) = -0.3641 ------------------------------------------------------------------------------ NSTEP = 1240 TIME(PS) = 1.240 TEMP(K) = 1250.22 PRESS = 0.0 Etot = 10.9006 EKtot = 7.4533 EPtot = 3.4473 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3643 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8116 EAMBER (non-restraint) = -0.3643 ------------------------------------------------------------------------------ NSTEP = 1241 TIME(PS) = 1.241 TEMP(K) = 1231.60 PRESS = 0.0 Etot = 10.7812 EKtot = 7.3423 EPtot = 3.4389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3645 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8035 EAMBER (non-restraint) = -0.3645 ------------------------------------------------------------------------------ NSTEP = 1242 TIME(PS) = 1.242 TEMP(K) = 1234.45 PRESS = 0.0 Etot = 10.7896 EKtot = 7.3593 EPtot = 3.4303 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3648 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7952 EAMBER (non-restraint) = -0.3648 ------------------------------------------------------------------------------ NSTEP = 1243 TIME(PS) = 1.243 TEMP(K) = 1247.72 PRESS = 0.0 Etot = 10.8603 EKtot = 7.4384 EPtot = 3.4219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3650 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7869 EAMBER (non-restraint) = -0.3650 ------------------------------------------------------------------------------ NSTEP = 1244 TIME(PS) = 1.244 TEMP(K) = 1252.44 PRESS = 0.0 Etot = 10.8799 EKtot = 7.4665 EPtot = 3.4134 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3652 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7786 EAMBER (non-restraint) = -0.3652 ------------------------------------------------------------------------------ NSTEP = 1245 TIME(PS) = 1.245 TEMP(K) = 1262.15 PRESS = 0.0 Etot = 10.9289 EKtot = 7.5244 EPtot = 3.4045 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3654 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7699 EAMBER (non-restraint) = -0.3654 ------------------------------------------------------------------------------ NSTEP = 1246 TIME(PS) = 1.246 TEMP(K) = 1265.07 PRESS = 0.0 Etot = 10.9374 EKtot = 7.5418 EPtot = 3.3956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3656 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7612 EAMBER (non-restraint) = -0.3656 ------------------------------------------------------------------------------ NSTEP = 1247 TIME(PS) = 1.247 TEMP(K) = 1282.33 PRESS = 0.0 Etot = 11.0311 EKtot = 7.6447 EPtot = 3.3864 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7522 EAMBER (non-restraint) = -0.3658 ------------------------------------------------------------------------------ NSTEP = 1248 TIME(PS) = 1.248 TEMP(K) = 1325.32 PRESS = 0.0 Etot = 11.2782 EKtot = 7.9010 EPtot = 3.3772 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3660 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7432 EAMBER (non-restraint) = -0.3660 ------------------------------------------------------------------------------ NSTEP = 1249 TIME(PS) = 1.249 TEMP(K) = 1367.13 PRESS = 0.0 Etot = 11.5182 EKtot = 8.1503 EPtot = 3.3680 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3663 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7343 EAMBER (non-restraint) = -0.3663 ------------------------------------------------------------------------------ NSTEP = 1250 TIME(PS) = 1.250 TEMP(K) = 1366.19 PRESS = 0.0 Etot = 11.5029 EKtot = 8.1446 EPtot = 3.3583 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3666 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7249 EAMBER (non-restraint) = -0.3666 ------------------------------------------------------------------------------ NSTEP = 1251 TIME(PS) = 1.251 TEMP(K) = 1338.07 PRESS = 0.0 Etot = 11.3257 EKtot = 7.9770 EPtot = 3.3487 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3668 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7155 EAMBER (non-restraint) = -0.3668 ------------------------------------------------------------------------------ NSTEP = 1252 TIME(PS) = 1.252 TEMP(K) = 1351.45 PRESS = 0.0 Etot = 11.3957 EKtot = 8.0567 EPtot = 3.3390 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3671 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7061 EAMBER (non-restraint) = -0.3671 ------------------------------------------------------------------------------ NSTEP = 1253 TIME(PS) = 1.253 TEMP(K) = 1377.57 PRESS = 0.0 Etot = 11.5415 EKtot = 8.2125 EPtot = 3.3290 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3674 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6965 EAMBER (non-restraint) = -0.3674 ------------------------------------------------------------------------------ NSTEP = 1254 TIME(PS) = 1.254 TEMP(K) = 1389.32 PRESS = 0.0 Etot = 11.6019 EKtot = 8.2826 EPtot = 3.3193 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3677 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6870 EAMBER (non-restraint) = -0.3677 ------------------------------------------------------------------------------ NSTEP = 1255 TIME(PS) = 1.255 TEMP(K) = 1391.75 PRESS = 0.0 Etot = 11.6066 EKtot = 8.2970 EPtot = 3.3096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3681 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6777 EAMBER (non-restraint) = -0.3681 ------------------------------------------------------------------------------ NSTEP = 1256 TIME(PS) = 1.256 TEMP(K) = 1434.61 PRESS = 0.0 Etot = 11.8525 EKtot = 8.5525 EPtot = 3.3000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3684 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6684 EAMBER (non-restraint) = -0.3684 ------------------------------------------------------------------------------ NSTEP = 1257 TIME(PS) = 1.257 TEMP(K) = 1465.59 PRESS = 0.0 Etot = 12.0274 EKtot = 8.7372 EPtot = 3.2902 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6590 EAMBER (non-restraint) = -0.3688 ------------------------------------------------------------------------------ NSTEP = 1258 TIME(PS) = 1.258 TEMP(K) = 1426.55 PRESS = 0.0 Etot = 11.7849 EKtot = 8.5045 EPtot = 3.2804 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6496 EAMBER (non-restraint) = -0.3691 ------------------------------------------------------------------------------ NSTEP = 1259 TIME(PS) = 1.259 TEMP(K) = 1406.95 PRESS = 0.0 Etot = 11.6589 EKtot = 8.3876 EPtot = 3.2713 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6408 EAMBER (non-restraint) = -0.3695 ------------------------------------------------------------------------------ NSTEP = 1260 TIME(PS) = 1.260 TEMP(K) = 1438.72 PRESS = 0.0 Etot = 11.8393 EKtot = 8.5770 EPtot = 3.2622 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3699 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6322 EAMBER (non-restraint) = -0.3699 ------------------------------------------------------------------------------ NSTEP = 1261 TIME(PS) = 1.261 TEMP(K) = 1470.45 PRESS = 0.0 Etot = 12.0194 EKtot = 8.7662 EPtot = 3.2533 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6236 EAMBER (non-restraint) = -0.3703 ------------------------------------------------------------------------------ NSTEP = 1262 TIME(PS) = 1.262 TEMP(K) = 1505.42 PRESS = 0.0 Etot = 12.2195 EKtot = 8.9747 EPtot = 3.2448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6155 EAMBER (non-restraint) = -0.3707 ------------------------------------------------------------------------------ NSTEP = 1263 TIME(PS) = 1.263 TEMP(K) = 1547.02 PRESS = 0.0 Etot = 12.4593 EKtot = 9.2227 EPtot = 3.2366 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3711 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6077 EAMBER (non-restraint) = -0.3711 ------------------------------------------------------------------------------ NSTEP = 1264 TIME(PS) = 1.264 TEMP(K) = 1545.99 PRESS = 0.0 Etot = 12.4450 EKtot = 9.2165 EPtot = 3.2284 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3714 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5999 EAMBER (non-restraint) = -0.3714 ------------------------------------------------------------------------------ NSTEP = 1265 TIME(PS) = 1.265 TEMP(K) = 1540.61 PRESS = 0.0 Etot = 12.4050 EKtot = 9.1845 EPtot = 3.2205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3718 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5924 EAMBER (non-restraint) = -0.3718 ------------------------------------------------------------------------------ NSTEP = 1266 TIME(PS) = 1.266 TEMP(K) = 1537.33 PRESS = 0.0 Etot = 12.3775 EKtot = 9.1649 EPtot = 3.2126 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3722 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5848 EAMBER (non-restraint) = -0.3722 ------------------------------------------------------------------------------ NSTEP = 1267 TIME(PS) = 1.267 TEMP(K) = 1539.38 PRESS = 0.0 Etot = 12.3821 EKtot = 9.1771 EPtot = 3.2050 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5776 EAMBER (non-restraint) = -0.3726 ------------------------------------------------------------------------------ NSTEP = 1268 TIME(PS) = 1.268 TEMP(K) = 1582.97 PRESS = 0.0 Etot = 12.6342 EKtot = 9.4370 EPtot = 3.1972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3730 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5702 EAMBER (non-restraint) = -0.3730 ------------------------------------------------------------------------------ NSTEP = 1269 TIME(PS) = 1.269 TEMP(K) = 1608.71 PRESS = 0.0 Etot = 12.7796 EKtot = 9.5904 EPtot = 3.1891 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3734 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5626 EAMBER (non-restraint) = -0.3734 ------------------------------------------------------------------------------ NSTEP = 1270 TIME(PS) = 1.270 TEMP(K) = 1619.88 PRESS = 0.0 Etot = 12.8379 EKtot = 9.6570 EPtot = 3.1809 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3738 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5547 EAMBER (non-restraint) = -0.3738 ------------------------------------------------------------------------------ NSTEP = 1271 TIME(PS) = 1.271 TEMP(K) = 1651.43 PRESS = 0.0 Etot = 13.0179 EKtot = 9.8451 EPtot = 3.1728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3742 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5470 EAMBER (non-restraint) = -0.3742 ------------------------------------------------------------------------------ NSTEP = 1272 TIME(PS) = 1.272 TEMP(K) = 1655.01 PRESS = 0.0 Etot = 13.0308 EKtot = 9.8665 EPtot = 3.1643 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3746 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5389 EAMBER (non-restraint) = -0.3746 ------------------------------------------------------------------------------ NSTEP = 1273 TIME(PS) = 1.273 TEMP(K) = 1607.60 PRESS = 0.0 Etot = 12.7398 EKtot = 9.5838 EPtot = 3.1560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3750 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5310 EAMBER (non-restraint) = -0.3750 ------------------------------------------------------------------------------ NSTEP = 1274 TIME(PS) = 1.274 TEMP(K) = 1588.59 PRESS = 0.0 Etot = 12.6187 EKtot = 9.4705 EPtot = 3.1483 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5237 EAMBER (non-restraint) = -0.3754 ------------------------------------------------------------------------------ NSTEP = 1275 TIME(PS) = 1.275 TEMP(K) = 1586.09 PRESS = 0.0 Etot = 12.5961 EKtot = 9.4556 EPtot = 3.1406 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3758 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5164 EAMBER (non-restraint) = -0.3758 ------------------------------------------------------------------------------ NSTEP = 1276 TIME(PS) = 1.276 TEMP(K) = 1551.49 PRESS = 0.0 Etot = 12.3824 EKtot = 9.2493 EPtot = 3.1331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3763 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5094 EAMBER (non-restraint) = -0.3763 ------------------------------------------------------------------------------ NSTEP = 1277 TIME(PS) = 1.277 TEMP(K) = 1534.52 PRESS = 0.0 Etot = 12.2737 EKtot = 9.1482 EPtot = 3.1255 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3767 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5022 EAMBER (non-restraint) = -0.3767 ------------------------------------------------------------------------------ NSTEP = 1278 TIME(PS) = 1.278 TEMP(K) = 1530.99 PRESS = 0.0 Etot = 12.2448 EKtot = 9.1271 EPtot = 3.1177 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3771 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4949 EAMBER (non-restraint) = -0.3771 ------------------------------------------------------------------------------ NSTEP = 1279 TIME(PS) = 1.279 TEMP(K) = 1543.15 PRESS = 0.0 Etot = 12.3099 EKtot = 9.1996 EPtot = 3.1103 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3776 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4879 EAMBER (non-restraint) = -0.3776 ------------------------------------------------------------------------------ NSTEP = 1280 TIME(PS) = 1.280 TEMP(K) = 1550.94 PRESS = 0.0 Etot = 12.3487 EKtot = 9.2460 EPtot = 3.1027 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3780 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4807 EAMBER (non-restraint) = -0.3780 ------------------------------------------------------------------------------ NSTEP = 1281 TIME(PS) = 1.281 TEMP(K) = 1556.91 PRESS = 0.0 Etot = 12.3765 EKtot = 9.2816 EPtot = 3.0949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3785 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4734 EAMBER (non-restraint) = -0.3785 ------------------------------------------------------------------------------ NSTEP = 1282 TIME(PS) = 1.282 TEMP(K) = 1584.49 PRESS = 0.0 Etot = 12.5332 EKtot = 9.4461 EPtot = 3.0871 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4661 EAMBER (non-restraint) = -0.3790 ------------------------------------------------------------------------------ NSTEP = 1283 TIME(PS) = 1.283 TEMP(K) = 1574.54 PRESS = 0.0 Etot = 12.4660 EKtot = 9.3868 EPtot = 3.0792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3795 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4587 EAMBER (non-restraint) = -0.3795 ------------------------------------------------------------------------------ NSTEP = 1284 TIME(PS) = 1.284 TEMP(K) = 1550.48 PRESS = 0.0 Etot = 12.3149 EKtot = 9.2433 EPtot = 3.0716 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3800 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4516 EAMBER (non-restraint) = -0.3800 ------------------------------------------------------------------------------ NSTEP = 1285 TIME(PS) = 1.285 TEMP(K) = 1537.17 PRESS = 0.0 Etot = 12.2280 EKtot = 9.1640 EPtot = 3.0640 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3805 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4445 EAMBER (non-restraint) = -0.3805 ------------------------------------------------------------------------------ NSTEP = 1286 TIME(PS) = 1.286 TEMP(K) = 1521.22 PRESS = 0.0 Etot = 12.1254 EKtot = 9.0689 EPtot = 3.0565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4375 EAMBER (non-restraint) = -0.3809 ------------------------------------------------------------------------------ NSTEP = 1287 TIME(PS) = 1.287 TEMP(K) = 1552.54 PRESS = 0.0 Etot = 12.3046 EKtot = 9.2556 EPtot = 3.0490 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4305 EAMBER (non-restraint) = -0.3814 ------------------------------------------------------------------------------ NSTEP = 1288 TIME(PS) = 1.288 TEMP(K) = 1575.05 PRESS = 0.0 Etot = 12.4312 EKtot = 9.3898 EPtot = 3.0415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3819 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4234 EAMBER (non-restraint) = -0.3819 ------------------------------------------------------------------------------ NSTEP = 1289 TIME(PS) = 1.289 TEMP(K) = 1593.18 PRESS = 0.0 Etot = 12.5319 EKtot = 9.4978 EPtot = 3.0340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3824 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4164 EAMBER (non-restraint) = -0.3824 ------------------------------------------------------------------------------ NSTEP = 1290 TIME(PS) = 1.290 TEMP(K) = 1619.90 PRESS = 0.0 Etot = 12.6836 EKtot = 9.6572 EPtot = 3.0265 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3829 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4093 EAMBER (non-restraint) = -0.3829 ------------------------------------------------------------------------------ NSTEP = 1291 TIME(PS) = 1.291 TEMP(K) = 1617.27 PRESS = 0.0 Etot = 12.6604 EKtot = 9.6415 EPtot = 3.0189 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3833 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4023 EAMBER (non-restraint) = -0.3833 ------------------------------------------------------------------------------ NSTEP = 1292 TIME(PS) = 1.292 TEMP(K) = 1617.72 PRESS = 0.0 Etot = 12.6558 EKtot = 9.6442 EPtot = 3.0116 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3838 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3954 EAMBER (non-restraint) = -0.3838 ------------------------------------------------------------------------------ NSTEP = 1293 TIME(PS) = 1.293 TEMP(K) = 1595.32 PRESS = 0.0 Etot = 12.5148 EKtot = 9.5106 EPtot = 3.0042 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3843 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3885 EAMBER (non-restraint) = -0.3843 ------------------------------------------------------------------------------ NSTEP = 1294 TIME(PS) = 1.294 TEMP(K) = 1575.12 PRESS = 0.0 Etot = 12.3871 EKtot = 9.3902 EPtot = 2.9969 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3848 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3817 EAMBER (non-restraint) = -0.3848 ------------------------------------------------------------------------------ NSTEP = 1295 TIME(PS) = 1.295 TEMP(K) = 1563.09 PRESS = 0.0 Etot = 12.3085 EKtot = 9.3185 EPtot = 2.9900 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3853 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3753 EAMBER (non-restraint) = -0.3853 ------------------------------------------------------------------------------ NSTEP = 1296 TIME(PS) = 1.296 TEMP(K) = 1582.17 PRESS = 0.0 Etot = 12.4152 EKtot = 9.4322 EPtot = 2.9830 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3858 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3688 EAMBER (non-restraint) = -0.3858 ------------------------------------------------------------------------------ NSTEP = 1297 TIME(PS) = 1.297 TEMP(K) = 1614.97 PRESS = 0.0 Etot = 12.6037 EKtot = 9.6278 EPtot = 2.9759 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3863 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3622 EAMBER (non-restraint) = -0.3863 ------------------------------------------------------------------------------ NSTEP = 1298 TIME(PS) = 1.298 TEMP(K) = 1624.81 PRESS = 0.0 Etot = 12.6548 EKtot = 9.6864 EPtot = 2.9684 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3868 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3552 EAMBER (non-restraint) = -0.3868 ------------------------------------------------------------------------------ NSTEP = 1299 TIME(PS) = 1.299 TEMP(K) = 1644.84 PRESS = 0.0 Etot = 12.7667 EKtot = 9.8058 EPtot = 2.9609 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3873 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3482 EAMBER (non-restraint) = -0.3873 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 1.300 TEMP(K) = 1683.23 PRESS = 0.0 Etot = 12.9877 EKtot = 10.0347 EPtot = 2.9530 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3878 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3408 EAMBER (non-restraint) = -0.3878 ------------------------------------------------------------------------------ NSTEP = 1301 TIME(PS) = 1.301 TEMP(K) = 1676.47 PRESS = 0.0 Etot = 12.9394 EKtot = 9.9944 EPtot = 2.9450 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3883 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3333 EAMBER (non-restraint) = -0.3883 ------------------------------------------------------------------------------ NSTEP = 1302 TIME(PS) = 1.302 TEMP(K) = 1646.36 PRESS = 0.0 Etot = 12.7522 EKtot = 9.8149 EPtot = 2.9373 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3888 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3261 EAMBER (non-restraint) = -0.3888 ------------------------------------------------------------------------------ NSTEP = 1303 TIME(PS) = 1.303 TEMP(K) = 1660.35 PRESS = 0.0 Etot = 12.8278 EKtot = 9.8983 EPtot = 2.9295 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3893 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3188 EAMBER (non-restraint) = -0.3893 ------------------------------------------------------------------------------ NSTEP = 1304 TIME(PS) = 1.304 TEMP(K) = 1658.18 PRESS = 0.0 Etot = 12.8071 EKtot = 9.8854 EPtot = 2.9217 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3897 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3114 EAMBER (non-restraint) = -0.3897 ------------------------------------------------------------------------------ NSTEP = 1305 TIME(PS) = 1.305 TEMP(K) = 1653.29 PRESS = 0.0 Etot = 12.7703 EKtot = 9.8562 EPtot = 2.9140 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3902 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3042 EAMBER (non-restraint) = -0.3902 ------------------------------------------------------------------------------ NSTEP = 1306 TIME(PS) = 1.306 TEMP(K) = 1669.78 PRESS = 0.0 Etot = 12.8609 EKtot = 9.9545 EPtot = 2.9064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3906 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2970 EAMBER (non-restraint) = -0.3906 ------------------------------------------------------------------------------ NSTEP = 1307 TIME(PS) = 1.307 TEMP(K) = 1681.60 PRESS = 0.0 Etot = 12.9234 EKtot = 10.0250 EPtot = 2.8985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3911 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2896 EAMBER (non-restraint) = -0.3911 ------------------------------------------------------------------------------ NSTEP = 1308 TIME(PS) = 1.308 TEMP(K) = 1700.71 PRESS = 0.0 Etot = 13.0293 EKtot = 10.1389 EPtot = 2.8904 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3916 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2820 EAMBER (non-restraint) = -0.3916 ------------------------------------------------------------------------------ NSTEP = 1309 TIME(PS) = 1.309 TEMP(K) = 1686.53 PRESS = 0.0 Etot = 12.9362 EKtot = 10.0544 EPtot = 2.8818 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3921 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2739 EAMBER (non-restraint) = -0.3921 ------------------------------------------------------------------------------ NSTEP = 1310 TIME(PS) = 1.310 TEMP(K) = 1625.99 PRESS = 0.0 Etot = 12.5667 EKtot = 9.6934 EPtot = 2.8732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3926 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2658 EAMBER (non-restraint) = -0.3926 ------------------------------------------------------------------------------ NSTEP = 1311 TIME(PS) = 1.311 TEMP(K) = 1615.36 PRESS = 0.0 Etot = 12.4950 EKtot = 9.6301 EPtot = 2.8649 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3930 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2579 EAMBER (non-restraint) = -0.3930 ------------------------------------------------------------------------------ NSTEP = 1312 TIME(PS) = 1.312 TEMP(K) = 1640.10 PRESS = 0.0 Etot = 12.6346 EKtot = 9.7776 EPtot = 2.8570 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3934 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2504 EAMBER (non-restraint) = -0.3934 ------------------------------------------------------------------------------ NSTEP = 1313 TIME(PS) = 1.313 TEMP(K) = 1651.91 PRESS = 0.0 Etot = 12.6970 EKtot = 9.8480 EPtot = 2.8490 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3938 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2428 EAMBER (non-restraint) = -0.3938 ------------------------------------------------------------------------------ NSTEP = 1314 TIME(PS) = 1.314 TEMP(K) = 1665.88 PRESS = 0.0 Etot = 12.7722 EKtot = 9.9313 EPtot = 2.8409 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3942 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2351 EAMBER (non-restraint) = -0.3942 ------------------------------------------------------------------------------ NSTEP = 1315 TIME(PS) = 1.315 TEMP(K) = 1689.85 PRESS = 0.0 Etot = 12.9068 EKtot = 10.0742 EPtot = 2.8326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3946 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2272 EAMBER (non-restraint) = -0.3946 ------------------------------------------------------------------------------ NSTEP = 1316 TIME(PS) = 1.316 TEMP(K) = 1714.14 PRESS = 0.0 Etot = 13.0431 EKtot = 10.2190 EPtot = 2.8241 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3951 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2192 EAMBER (non-restraint) = -0.3951 ------------------------------------------------------------------------------ NSTEP = 1317 TIME(PS) = 1.317 TEMP(K) = 1708.27 PRESS = 0.0 Etot = 12.9997 EKtot = 10.1840 EPtot = 2.8157 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3956 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2113 EAMBER (non-restraint) = -0.3956 ------------------------------------------------------------------------------ NSTEP = 1318 TIME(PS) = 1.318 TEMP(K) = 1703.08 PRESS = 0.0 Etot = 12.9606 EKtot = 10.1531 EPtot = 2.8075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3961 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2036 EAMBER (non-restraint) = -0.3961 ------------------------------------------------------------------------------ NSTEP = 1319 TIME(PS) = 1.319 TEMP(K) = 1680.20 PRESS = 0.0 Etot = 12.8158 EKtot = 10.0166 EPtot = 2.7991 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3966 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1958 EAMBER (non-restraint) = -0.3966 ------------------------------------------------------------------------------ NSTEP = 1320 TIME(PS) = 1.320 TEMP(K) = 1642.64 PRESS = 0.0 Etot = 12.5838 EKtot = 9.7927 EPtot = 2.7911 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1883 EAMBER (non-restraint) = -0.3972 ------------------------------------------------------------------------------ NSTEP = 1321 TIME(PS) = 1.321 TEMP(K) = 1614.59 PRESS = 0.0 Etot = 12.4087 EKtot = 9.6255 EPtot = 2.7832 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3978 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1809 EAMBER (non-restraint) = -0.3978 ------------------------------------------------------------------------------ NSTEP = 1322 TIME(PS) = 1.322 TEMP(K) = 1613.84 PRESS = 0.0 Etot = 12.3964 EKtot = 9.6210 EPtot = 2.7753 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3983 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1736 EAMBER (non-restraint) = -0.3983 ------------------------------------------------------------------------------ NSTEP = 1323 TIME(PS) = 1.323 TEMP(K) = 1599.04 PRESS = 0.0 Etot = 12.3002 EKtot = 9.5328 EPtot = 2.7673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3988 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1662 EAMBER (non-restraint) = -0.3988 ------------------------------------------------------------------------------ NSTEP = 1324 TIME(PS) = 1.324 TEMP(K) = 1574.09 PRESS = 0.0 Etot = 12.1436 EKtot = 9.3841 EPtot = 2.7596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1589 EAMBER (non-restraint) = -0.3994 ------------------------------------------------------------------------------ NSTEP = 1325 TIME(PS) = 1.325 TEMP(K) = 1606.81 PRESS = 0.0 Etot = 12.3312 EKtot = 9.5791 EPtot = 2.7521 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1520 EAMBER (non-restraint) = -0.3999 ------------------------------------------------------------------------------ NSTEP = 1326 TIME(PS) = 1.326 TEMP(K) = 1632.14 PRESS = 0.0 Etot = 12.4748 EKtot = 9.7302 EPtot = 2.7447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4004 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1450 EAMBER (non-restraint) = -0.4004 ------------------------------------------------------------------------------ NSTEP = 1327 TIME(PS) = 1.327 TEMP(K) = 1643.24 PRESS = 0.0 Etot = 12.5335 EKtot = 9.7963 EPtot = 2.7372 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4009 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1381 EAMBER (non-restraint) = -0.4009 ------------------------------------------------------------------------------ NSTEP = 1328 TIME(PS) = 1.328 TEMP(K) = 1654.73 PRESS = 0.0 Etot = 12.5946 EKtot = 9.8648 EPtot = 2.7298 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4015 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1312 EAMBER (non-restraint) = -0.4015 ------------------------------------------------------------------------------ NSTEP = 1329 TIME(PS) = 1.329 TEMP(K) = 1625.98 PRESS = 0.0 Etot = 12.4157 EKtot = 9.6934 EPtot = 2.7224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4020 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1244 EAMBER (non-restraint) = -0.4020 ------------------------------------------------------------------------------ NSTEP = 1330 TIME(PS) = 1.330 TEMP(K) = 1598.83 PRESS = 0.0 Etot = 12.2465 EKtot = 9.5315 EPtot = 2.7150 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4026 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1176 EAMBER (non-restraint) = -0.4026 ------------------------------------------------------------------------------ NSTEP = 1331 TIME(PS) = 1.331 TEMP(K) = 1588.49 PRESS = 0.0 Etot = 12.1776 EKtot = 9.4699 EPtot = 2.7077 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4032 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1108 EAMBER (non-restraint) = -0.4032 ------------------------------------------------------------------------------ NSTEP = 1332 TIME(PS) = 1.332 TEMP(K) = 1579.91 PRESS = 0.0 Etot = 12.1194 EKtot = 9.4188 EPtot = 2.7006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4037 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1043 EAMBER (non-restraint) = -0.4037 ------------------------------------------------------------------------------ NSTEP = 1333 TIME(PS) = 1.333 TEMP(K) = 1565.81 PRESS = 0.0 Etot = 12.0285 EKtot = 9.3347 EPtot = 2.6938 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4042 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0981 EAMBER (non-restraint) = -0.4042 ------------------------------------------------------------------------------ NSTEP = 1334 TIME(PS) = 1.334 TEMP(K) = 1524.53 PRESS = 0.0 Etot = 11.7757 EKtot = 9.0886 EPtot = 2.6871 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4048 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0919 EAMBER (non-restraint) = -0.4048 ------------------------------------------------------------------------------ NSTEP = 1335 TIME(PS) = 1.335 TEMP(K) = 1479.34 PRESS = 0.0 Etot = 11.4997 EKtot = 8.8192 EPtot = 2.6805 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4053 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0858 EAMBER (non-restraint) = -0.4053 ------------------------------------------------------------------------------ NSTEP = 1336 TIME(PS) = 1.336 TEMP(K) = 1467.40 PRESS = 0.0 Etot = 11.4219 EKtot = 8.7480 EPtot = 2.6739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4059 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0798 EAMBER (non-restraint) = -0.4059 ------------------------------------------------------------------------------ NSTEP = 1337 TIME(PS) = 1.337 TEMP(K) = 1466.62 PRESS = 0.0 Etot = 11.4105 EKtot = 8.7434 EPtot = 2.6672 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0737 EAMBER (non-restraint) = -0.4065 ------------------------------------------------------------------------------ NSTEP = 1338 TIME(PS) = 1.338 TEMP(K) = 1443.05 PRESS = 0.0 Etot = 11.2635 EKtot = 8.6028 EPtot = 2.6607 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0678 EAMBER (non-restraint) = -0.4071 ------------------------------------------------------------------------------ NSTEP = 1339 TIME(PS) = 1.339 TEMP(K) = 1429.21 PRESS = 0.0 Etot = 11.1747 EKtot = 8.5203 EPtot = 2.6544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0620 EAMBER (non-restraint) = -0.4076 ------------------------------------------------------------------------------ NSTEP = 1340 TIME(PS) = 1.340 TEMP(K) = 1423.92 PRESS = 0.0 Etot = 11.1371 EKtot = 8.4888 EPtot = 2.6483 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0565 EAMBER (non-restraint) = -0.4082 ------------------------------------------------------------------------------ NSTEP = 1341 TIME(PS) = 1.341 TEMP(K) = 1440.16 PRESS = 0.0 Etot = 11.2280 EKtot = 8.5856 EPtot = 2.6424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0512 EAMBER (non-restraint) = -0.4088 ------------------------------------------------------------------------------ NSTEP = 1342 TIME(PS) = 1.342 TEMP(K) = 1430.19 PRESS = 0.0 Etot = 11.1625 EKtot = 8.5262 EPtot = 2.6363 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4094 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0457 EAMBER (non-restraint) = -0.4094 ------------------------------------------------------------------------------ NSTEP = 1343 TIME(PS) = 1.343 TEMP(K) = 1380.88 PRESS = 0.0 Etot = 10.8627 EKtot = 8.2322 EPtot = 2.6305 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4100 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0404 EAMBER (non-restraint) = -0.4100 ------------------------------------------------------------------------------ NSTEP = 1344 TIME(PS) = 1.344 TEMP(K) = 1336.93 PRESS = 0.0 Etot = 10.5950 EKtot = 7.9702 EPtot = 2.6248 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4105 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0353 EAMBER (non-restraint) = -0.4105 ------------------------------------------------------------------------------ NSTEP = 1345 TIME(PS) = 1.345 TEMP(K) = 1328.94 PRESS = 0.0 Etot = 10.5420 EKtot = 7.9226 EPtot = 2.6194 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4111 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0304 EAMBER (non-restraint) = -0.4111 ------------------------------------------------------------------------------ NSTEP = 1346 TIME(PS) = 1.346 TEMP(K) = 1338.59 PRESS = 0.0 Etot = 10.5939 EKtot = 7.9801 EPtot = 2.6138 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4116 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0254 EAMBER (non-restraint) = -0.4116 ------------------------------------------------------------------------------ NSTEP = 1347 TIME(PS) = 1.347 TEMP(K) = 1340.68 PRESS = 0.0 Etot = 10.6009 EKtot = 7.9926 EPtot = 2.6083 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4122 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0205 EAMBER (non-restraint) = -0.4122 ------------------------------------------------------------------------------ NSTEP = 1348 TIME(PS) = 1.348 TEMP(K) = 1355.54 PRESS = 0.0 Etot = 10.6837 EKtot = 8.0811 EPtot = 2.6025 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4128 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0153 EAMBER (non-restraint) = -0.4128 ------------------------------------------------------------------------------ NSTEP = 1349 TIME(PS) = 1.349 TEMP(K) = 1343.93 PRESS = 0.0 Etot = 10.6087 EKtot = 8.0119 EPtot = 2.5968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4134 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0102 EAMBER (non-restraint) = -0.4134 ------------------------------------------------------------------------------ NSTEP = 1350 TIME(PS) = 1.350 TEMP(K) = 1308.25 PRESS = 0.0 Etot = 10.3900 EKtot = 7.7992 EPtot = 2.5908 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4140 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0048 EAMBER (non-restraint) = -0.4140 ------------------------------------------------------------------------------ NSTEP = 1351 TIME(PS) = 1.351 TEMP(K) = 1276.55 PRESS = 0.0 Etot = 10.1952 EKtot = 7.6103 EPtot = 2.5850 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4146 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9995 EAMBER (non-restraint) = -0.4146 ------------------------------------------------------------------------------ NSTEP = 1352 TIME(PS) = 1.352 TEMP(K) = 1275.26 PRESS = 0.0 Etot = 10.1819 EKtot = 7.6026 EPtot = 2.5793 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4151 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9944 EAMBER (non-restraint) = -0.4151 ------------------------------------------------------------------------------ NSTEP = 1353 TIME(PS) = 1.353 TEMP(K) = 1288.80 PRESS = 0.0 Etot = 10.2570 EKtot = 7.6833 EPtot = 2.5738 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9894 EAMBER (non-restraint) = -0.4156 ------------------------------------------------------------------------------ NSTEP = 1354 TIME(PS) = 1.354 TEMP(K) = 1293.09 PRESS = 0.0 Etot = 10.2772 EKtot = 7.7089 EPtot = 2.5683 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9844 EAMBER (non-restraint) = -0.4161 ------------------------------------------------------------------------------ NSTEP = 1355 TIME(PS) = 1.355 TEMP(K) = 1293.11 PRESS = 0.0 Etot = 10.2719 EKtot = 7.7090 EPtot = 2.5629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4166 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9795 EAMBER (non-restraint) = -0.4166 ------------------------------------------------------------------------------ NSTEP = 1356 TIME(PS) = 1.356 TEMP(K) = 1275.88 PRESS = 0.0 Etot = 10.1638 EKtot = 7.6062 EPtot = 2.5575 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4170 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9746 EAMBER (non-restraint) = -0.4170 ------------------------------------------------------------------------------ NSTEP = 1357 TIME(PS) = 1.357 TEMP(K) = 1260.69 PRESS = 0.0 Etot = 10.0677 EKtot = 7.5157 EPtot = 2.5520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4175 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9695 EAMBER (non-restraint) = -0.4175 ------------------------------------------------------------------------------ NSTEP = 1358 TIME(PS) = 1.358 TEMP(K) = 1259.41 PRESS = 0.0 Etot = 10.0547 EKtot = 7.5081 EPtot = 2.5466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4180 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9646 EAMBER (non-restraint) = -0.4180 ------------------------------------------------------------------------------ NSTEP = 1359 TIME(PS) = 1.359 TEMP(K) = 1270.21 PRESS = 0.0 Etot = 10.1138 EKtot = 7.5724 EPtot = 2.5414 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4185 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9598 EAMBER (non-restraint) = -0.4185 ------------------------------------------------------------------------------ NSTEP = 1360 TIME(PS) = 1.360 TEMP(K) = 1292.02 PRESS = 0.0 Etot = 10.2387 EKtot = 7.7025 EPtot = 2.5362 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4190 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9553 EAMBER (non-restraint) = -0.4190 ------------------------------------------------------------------------------ NSTEP = 1361 TIME(PS) = 1.361 TEMP(K) = 1292.59 PRESS = 0.0 Etot = 10.2369 EKtot = 7.7059 EPtot = 2.5310 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4196 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9506 EAMBER (non-restraint) = -0.4196 ------------------------------------------------------------------------------ NSTEP = 1362 TIME(PS) = 1.362 TEMP(K) = 1290.36 PRESS = 0.0 Etot = 10.2182 EKtot = 7.6926 EPtot = 2.5256 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4202 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9458 EAMBER (non-restraint) = -0.4202 ------------------------------------------------------------------------------ NSTEP = 1363 TIME(PS) = 1.363 TEMP(K) = 1285.36 PRESS = 0.0 Etot = 10.1830 EKtot = 7.6628 EPtot = 2.5202 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4206 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9408 EAMBER (non-restraint) = -0.4206 ------------------------------------------------------------------------------ NSTEP = 1364 TIME(PS) = 1.364 TEMP(K) = 1278.82 PRESS = 0.0 Etot = 10.1386 EKtot = 7.6238 EPtot = 2.5148 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4211 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9359 EAMBER (non-restraint) = -0.4211 ------------------------------------------------------------------------------ NSTEP = 1365 TIME(PS) = 1.365 TEMP(K) = 1256.87 PRESS = 0.0 Etot = 10.0027 EKtot = 7.4930 EPtot = 2.5098 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4216 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9313 EAMBER (non-restraint) = -0.4216 ------------------------------------------------------------------------------ NSTEP = 1366 TIME(PS) = 1.366 TEMP(K) = 1249.89 PRESS = 0.0 Etot = 9.9565 EKtot = 7.4513 EPtot = 2.5052 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9272 EAMBER (non-restraint) = -0.4220 ------------------------------------------------------------------------------ NSTEP = 1367 TIME(PS) = 1.367 TEMP(K) = 1263.04 PRESS = 0.0 Etot = 10.0301 EKtot = 7.5297 EPtot = 2.5005 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4224 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9228 EAMBER (non-restraint) = -0.4224 ------------------------------------------------------------------------------ NSTEP = 1368 TIME(PS) = 1.368 TEMP(K) = 1244.56 PRESS = 0.0 Etot = 9.9153 EKtot = 7.4195 EPtot = 2.4958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9186 EAMBER (non-restraint) = -0.4228 ------------------------------------------------------------------------------ NSTEP = 1369 TIME(PS) = 1.369 TEMP(K) = 1236.62 PRESS = 0.0 Etot = 9.8631 EKtot = 7.3722 EPtot = 2.4909 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9140 EAMBER (non-restraint) = -0.4232 ------------------------------------------------------------------------------ NSTEP = 1370 TIME(PS) = 1.370 TEMP(K) = 1241.19 PRESS = 0.0 Etot = 9.8854 EKtot = 7.3994 EPtot = 2.4859 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9095 EAMBER (non-restraint) = -0.4236 ------------------------------------------------------------------------------ NSTEP = 1371 TIME(PS) = 1.371 TEMP(K) = 1242.54 PRESS = 0.0 Etot = 9.8886 EKtot = 7.4075 EPtot = 2.4812 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4240 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9052 EAMBER (non-restraint) = -0.4240 ------------------------------------------------------------------------------ NSTEP = 1372 TIME(PS) = 1.372 TEMP(K) = 1259.92 PRESS = 0.0 Etot = 9.9872 EKtot = 7.5111 EPtot = 2.4761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4244 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9005 EAMBER (non-restraint) = -0.4244 ------------------------------------------------------------------------------ NSTEP = 1373 TIME(PS) = 1.373 TEMP(K) = 1276.54 PRESS = 0.0 Etot = 10.0811 EKtot = 7.6102 EPtot = 2.4709 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4249 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8958 EAMBER (non-restraint) = -0.4249 ------------------------------------------------------------------------------ NSTEP = 1374 TIME(PS) = 1.374 TEMP(K) = 1265.03 PRESS = 0.0 Etot = 10.0074 EKtot = 7.5416 EPtot = 2.4659 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4253 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8912 EAMBER (non-restraint) = -0.4253 ------------------------------------------------------------------------------ NSTEP = 1375 TIME(PS) = 1.375 TEMP(K) = 1250.01 PRESS = 0.0 Etot = 9.9130 EKtot = 7.4521 EPtot = 2.4610 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4258 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8867 EAMBER (non-restraint) = -0.4258 ------------------------------------------------------------------------------ NSTEP = 1376 TIME(PS) = 1.376 TEMP(K) = 1250.65 PRESS = 0.0 Etot = 9.9116 EKtot = 7.4558 EPtot = 2.4557 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4262 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8819 EAMBER (non-restraint) = -0.4262 ------------------------------------------------------------------------------ NSTEP = 1377 TIME(PS) = 1.377 TEMP(K) = 1253.17 PRESS = 0.0 Etot = 9.9214 EKtot = 7.4709 EPtot = 2.4505 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4266 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8771 EAMBER (non-restraint) = -0.4266 ------------------------------------------------------------------------------ NSTEP = 1378 TIME(PS) = 1.378 TEMP(K) = 1243.69 PRESS = 0.0 Etot = 9.8595 EKtot = 7.4143 EPtot = 2.4451 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8722 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 1379 TIME(PS) = 1.379 TEMP(K) = 1203.92 PRESS = 0.0 Etot = 9.6169 EKtot = 7.1773 EPtot = 2.4396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8671 EAMBER (non-restraint) = -0.4274 ------------------------------------------------------------------------------ NSTEP = 1380 TIME(PS) = 1.380 TEMP(K) = 1158.03 PRESS = 0.0 Etot = 9.3380 EKtot = 6.9037 EPtot = 2.4343 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8621 EAMBER (non-restraint) = -0.4278 ------------------------------------------------------------------------------ NSTEP = 1381 TIME(PS) = 1.381 TEMP(K) = 1144.68 PRESS = 0.0 Etot = 9.2531 EKtot = 6.8241 EPtot = 2.4290 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8572 EAMBER (non-restraint) = -0.4282 ------------------------------------------------------------------------------ NSTEP = 1382 TIME(PS) = 1.382 TEMP(K) = 1161.32 PRESS = 0.0 Etot = 9.3472 EKtot = 6.9233 EPtot = 2.4239 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8525 EAMBER (non-restraint) = -0.4286 ------------------------------------------------------------------------------ NSTEP = 1383 TIME(PS) = 1.383 TEMP(K) = 1172.36 PRESS = 0.0 Etot = 9.4078 EKtot = 6.9891 EPtot = 2.4186 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8476 EAMBER (non-restraint) = -0.4290 ------------------------------------------------------------------------------ NSTEP = 1384 TIME(PS) = 1.384 TEMP(K) = 1184.26 PRESS = 0.0 Etot = 9.4736 EKtot = 7.0601 EPtot = 2.4135 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4294 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8430 EAMBER (non-restraint) = -0.4294 ------------------------------------------------------------------------------ NSTEP = 1385 TIME(PS) = 1.385 TEMP(K) = 1195.75 PRESS = 0.0 Etot = 9.5372 EKtot = 7.1286 EPtot = 2.4086 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8385 EAMBER (non-restraint) = -0.4299 ------------------------------------------------------------------------------ NSTEP = 1386 TIME(PS) = 1.386 TEMP(K) = 1180.23 PRESS = 0.0 Etot = 9.4399 EKtot = 7.0360 EPtot = 2.4039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4303 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8342 EAMBER (non-restraint) = -0.4303 ------------------------------------------------------------------------------ NSTEP = 1387 TIME(PS) = 1.387 TEMP(K) = 1181.61 PRESS = 0.0 Etot = 9.4436 EKtot = 7.0443 EPtot = 2.3993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8300 EAMBER (non-restraint) = -0.4307 ------------------------------------------------------------------------------ NSTEP = 1388 TIME(PS) = 1.388 TEMP(K) = 1195.43 PRESS = 0.0 Etot = 9.5212 EKtot = 7.1266 EPtot = 2.3946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4312 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8258 EAMBER (non-restraint) = -0.4312 ------------------------------------------------------------------------------ NSTEP = 1389 TIME(PS) = 1.389 TEMP(K) = 1217.63 PRESS = 0.0 Etot = 9.6490 EKtot = 7.2590 EPtot = 2.3900 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4317 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8217 EAMBER (non-restraint) = -0.4317 ------------------------------------------------------------------------------ NSTEP = 1390 TIME(PS) = 1.390 TEMP(K) = 1252.00 PRESS = 0.0 Etot = 9.8491 EKtot = 7.4639 EPtot = 2.3852 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4322 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8174 EAMBER (non-restraint) = -0.4322 ------------------------------------------------------------------------------ NSTEP = 1391 TIME(PS) = 1.391 TEMP(K) = 1252.45 PRESS = 0.0 Etot = 9.8470 EKtot = 7.4666 EPtot = 2.3804 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4327 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8131 EAMBER (non-restraint) = -0.4327 ------------------------------------------------------------------------------ NSTEP = 1392 TIME(PS) = 1.392 TEMP(K) = 1219.64 PRESS = 0.0 Etot = 9.6468 EKtot = 7.2709 EPtot = 2.3758 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4332 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8090 EAMBER (non-restraint) = -0.4332 ------------------------------------------------------------------------------ NSTEP = 1393 TIME(PS) = 1.393 TEMP(K) = 1187.72 PRESS = 0.0 Etot = 9.4521 EKtot = 7.0807 EPtot = 2.3714 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4336 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8050 EAMBER (non-restraint) = -0.4336 ------------------------------------------------------------------------------ NSTEP = 1394 TIME(PS) = 1.394 TEMP(K) = 1197.84 PRESS = 0.0 Etot = 9.5078 EKtot = 7.1410 EPtot = 2.3668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8009 EAMBER (non-restraint) = -0.4341 ------------------------------------------------------------------------------ NSTEP = 1395 TIME(PS) = 1.395 TEMP(K) = 1194.32 PRESS = 0.0 Etot = 9.4821 EKtot = 7.1200 EPtot = 2.3621 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4346 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7967 EAMBER (non-restraint) = -0.4346 ------------------------------------------------------------------------------ NSTEP = 1396 TIME(PS) = 1.396 TEMP(K) = 1198.54 PRESS = 0.0 Etot = 9.5029 EKtot = 7.1452 EPtot = 2.3577 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7927 EAMBER (non-restraint) = -0.4350 ------------------------------------------------------------------------------ NSTEP = 1397 TIME(PS) = 1.397 TEMP(K) = 1232.37 PRESS = 0.0 Etot = 9.7001 EKtot = 7.3469 EPtot = 2.3532 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7887 EAMBER (non-restraint) = -0.4355 ------------------------------------------------------------------------------ NSTEP = 1398 TIME(PS) = 1.398 TEMP(K) = 1243.99 PRESS = 0.0 Etot = 9.7649 EKtot = 7.4161 EPtot = 2.3488 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7847 EAMBER (non-restraint) = -0.4359 ------------------------------------------------------------------------------ NSTEP = 1399 TIME(PS) = 1.399 TEMP(K) = 1270.19 PRESS = 0.0 Etot = 9.9166 EKtot = 7.5723 EPtot = 2.3442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4363 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7806 EAMBER (non-restraint) = -0.4363 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 1295.48 PRESS = 0.0 Etot = 10.0630 EKtot = 7.7231 EPtot = 2.3399 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7767 EAMBER (non-restraint) = -0.4368 ------------------------------------------------------------------------------ NSTEP = 1401 TIME(PS) = 1.401 TEMP(K) = 1302.46 PRESS = 0.0 Etot = 10.1004 EKtot = 7.7647 EPtot = 2.3357 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7730 EAMBER (non-restraint) = -0.4373 ------------------------------------------------------------------------------ NSTEP = 1402 TIME(PS) = 1.402 TEMP(K) = 1344.89 PRESS = 0.0 Etot = 10.3493 EKtot = 8.0177 EPtot = 2.3317 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4378 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7695 EAMBER (non-restraint) = -0.4378 ------------------------------------------------------------------------------ NSTEP = 1403 TIME(PS) = 1.403 TEMP(K) = 1396.36 PRESS = 0.0 Etot = 10.6522 EKtot = 8.3245 EPtot = 2.3277 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4383 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7660 EAMBER (non-restraint) = -0.4383 ------------------------------------------------------------------------------ NSTEP = 1404 TIME(PS) = 1.404 TEMP(K) = 1399.34 PRESS = 0.0 Etot = 10.6662 EKtot = 8.3422 EPtot = 2.3239 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4388 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7628 EAMBER (non-restraint) = -0.4388 ------------------------------------------------------------------------------ NSTEP = 1405 TIME(PS) = 1.405 TEMP(K) = 1383.30 PRESS = 0.0 Etot = 10.5669 EKtot = 8.2466 EPtot = 2.3203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7597 EAMBER (non-restraint) = -0.4394 ------------------------------------------------------------------------------ NSTEP = 1406 TIME(PS) = 1.406 TEMP(K) = 1379.85 PRESS = 0.0 Etot = 10.5427 EKtot = 8.2261 EPtot = 2.3166 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7566 EAMBER (non-restraint) = -0.4400 ------------------------------------------------------------------------------ NSTEP = 1407 TIME(PS) = 1.407 TEMP(K) = 1389.15 PRESS = 0.0 Etot = 10.5945 EKtot = 8.2815 EPtot = 2.3130 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7535 EAMBER (non-restraint) = -0.4406 ------------------------------------------------------------------------------ NSTEP = 1408 TIME(PS) = 1.408 TEMP(K) = 1403.79 PRESS = 0.0 Etot = 10.6782 EKtot = 8.3688 EPtot = 2.3094 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7506 EAMBER (non-restraint) = -0.4411 ------------------------------------------------------------------------------ NSTEP = 1409 TIME(PS) = 1.409 TEMP(K) = 1409.97 PRESS = 0.0 Etot = 10.7120 EKtot = 8.4057 EPtot = 2.3064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4417 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7481 EAMBER (non-restraint) = -0.4417 ------------------------------------------------------------------------------ NSTEP = 1410 TIME(PS) = 1.410 TEMP(K) = 1435.43 PRESS = 0.0 Etot = 10.8611 EKtot = 8.5575 EPtot = 2.3036 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4423 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7459 EAMBER (non-restraint) = -0.4423 ------------------------------------------------------------------------------ NSTEP = 1411 TIME(PS) = 1.411 TEMP(K) = 1473.09 PRESS = 0.0 Etot = 11.0827 EKtot = 8.7819 EPtot = 2.3007 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4429 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7436 EAMBER (non-restraint) = -0.4429 ------------------------------------------------------------------------------ NSTEP = 1412 TIME(PS) = 1.412 TEMP(K) = 1488.19 PRESS = 0.0 Etot = 11.1700 EKtot = 8.8719 EPtot = 2.2980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4435 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7415 EAMBER (non-restraint) = -0.4435 ------------------------------------------------------------------------------ NSTEP = 1413 TIME(PS) = 1.413 TEMP(K) = 1491.89 PRESS = 0.0 Etot = 11.1892 EKtot = 8.8940 EPtot = 2.2952 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4441 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7393 EAMBER (non-restraint) = -0.4441 ------------------------------------------------------------------------------ NSTEP = 1414 TIME(PS) = 1.414 TEMP(K) = 1499.84 PRESS = 0.0 Etot = 11.2341 EKtot = 8.9414 EPtot = 2.2927 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4447 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7373 EAMBER (non-restraint) = -0.4447 ------------------------------------------------------------------------------ NSTEP = 1415 TIME(PS) = 1.415 TEMP(K) = 1493.38 PRESS = 0.0 Etot = 11.1930 EKtot = 8.9029 EPtot = 2.2901 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7353 EAMBER (non-restraint) = -0.4452 ------------------------------------------------------------------------------ NSTEP = 1416 TIME(PS) = 1.416 TEMP(K) = 1464.87 PRESS = 0.0 Etot = 11.0208 EKtot = 8.7329 EPtot = 2.2879 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4458 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7337 EAMBER (non-restraint) = -0.4458 ------------------------------------------------------------------------------ NSTEP = 1417 TIME(PS) = 1.417 TEMP(K) = 1466.15 PRESS = 0.0 Etot = 11.0264 EKtot = 8.7406 EPtot = 2.2858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4464 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7322 EAMBER (non-restraint) = -0.4464 ------------------------------------------------------------------------------ NSTEP = 1418 TIME(PS) = 1.418 TEMP(K) = 1484.68 PRESS = 0.0 Etot = 11.1346 EKtot = 8.8510 EPtot = 2.2836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7305 EAMBER (non-restraint) = -0.4469 ------------------------------------------------------------------------------ NSTEP = 1419 TIME(PS) = 1.419 TEMP(K) = 1493.18 PRESS = 0.0 Etot = 11.1830 EKtot = 8.9017 EPtot = 2.2813 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7288 EAMBER (non-restraint) = -0.4475 ------------------------------------------------------------------------------ NSTEP = 1420 TIME(PS) = 1.420 TEMP(K) = 1513.37 PRESS = 0.0 Etot = 11.3013 EKtot = 9.0221 EPtot = 2.2792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7272 EAMBER (non-restraint) = -0.4480 ------------------------------------------------------------------------------ NSTEP = 1421 TIME(PS) = 1.421 TEMP(K) = 1551.15 PRESS = 0.0 Etot = 11.5245 EKtot = 9.2473 EPtot = 2.2772 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7258 EAMBER (non-restraint) = -0.4486 ------------------------------------------------------------------------------ NSTEP = 1422 TIME(PS) = 1.422 TEMP(K) = 1613.15 PRESS = 0.0 Etot = 11.8918 EKtot = 9.6169 EPtot = 2.2749 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7241 EAMBER (non-restraint) = -0.4492 ------------------------------------------------------------------------------ NSTEP = 1423 TIME(PS) = 1.423 TEMP(K) = 1635.66 PRESS = 0.0 Etot = 12.0237 EKtot = 9.7511 EPtot = 2.2726 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4498 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7223 EAMBER (non-restraint) = -0.4498 ------------------------------------------------------------------------------ NSTEP = 1424 TIME(PS) = 1.424 TEMP(K) = 1619.34 PRESS = 0.0 Etot = 11.9241 EKtot = 9.6538 EPtot = 2.2703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4503 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7206 EAMBER (non-restraint) = -0.4503 ------------------------------------------------------------------------------ NSTEP = 1425 TIME(PS) = 1.425 TEMP(K) = 1629.42 PRESS = 0.0 Etot = 11.9817 EKtot = 9.7139 EPtot = 2.2678 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4509 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7187 EAMBER (non-restraint) = -0.4509 ------------------------------------------------------------------------------ NSTEP = 1426 TIME(PS) = 1.426 TEMP(K) = 1621.79 PRESS = 0.0 Etot = 11.9338 EKtot = 9.6684 EPtot = 2.2654 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4515 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7169 EAMBER (non-restraint) = -0.4515 ------------------------------------------------------------------------------ NSTEP = 1427 TIME(PS) = 1.427 TEMP(K) = 1612.42 PRESS = 0.0 Etot = 11.8756 EKtot = 9.6126 EPtot = 2.2630 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4521 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7151 EAMBER (non-restraint) = -0.4521 ------------------------------------------------------------------------------ NSTEP = 1428 TIME(PS) = 1.428 TEMP(K) = 1618.82 PRESS = 0.0 Etot = 11.9110 EKtot = 9.6507 EPtot = 2.2603 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4527 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7130 EAMBER (non-restraint) = -0.4527 ------------------------------------------------------------------------------ NSTEP = 1429 TIME(PS) = 1.429 TEMP(K) = 1606.00 PRESS = 0.0 Etot = 11.8319 EKtot = 9.5743 EPtot = 2.2576 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4533 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7109 EAMBER (non-restraint) = -0.4533 ------------------------------------------------------------------------------ NSTEP = 1430 TIME(PS) = 1.430 TEMP(K) = 1647.22 PRESS = 0.0 Etot = 12.0749 EKtot = 9.8200 EPtot = 2.2549 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4539 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7088 EAMBER (non-restraint) = -0.4539 ------------------------------------------------------------------------------ NSTEP = 1431 TIME(PS) = 1.431 TEMP(K) = 1744.56 PRESS = 0.0 Etot = 12.6525 EKtot = 10.4003 EPtot = 2.2522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4545 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7067 EAMBER (non-restraint) = -0.4545 ------------------------------------------------------------------------------ NSTEP = 1432 TIME(PS) = 1.432 TEMP(K) = 1803.41 PRESS = 0.0 Etot = 13.0008 EKtot = 10.7511 EPtot = 2.2496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4551 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7047 EAMBER (non-restraint) = -0.4551 ------------------------------------------------------------------------------ NSTEP = 1433 TIME(PS) = 1.433 TEMP(K) = 1804.46 PRESS = 0.0 Etot = 13.0046 EKtot = 10.7574 EPtot = 2.2471 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4556 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7028 EAMBER (non-restraint) = -0.4556 ------------------------------------------------------------------------------ NSTEP = 1434 TIME(PS) = 1.434 TEMP(K) = 1806.58 PRESS = 0.0 Etot = 13.0146 EKtot = 10.7700 EPtot = 2.2446 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4562 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7008 EAMBER (non-restraint) = -0.4562 ------------------------------------------------------------------------------ NSTEP = 1435 TIME(PS) = 1.435 TEMP(K) = 1796.00 PRESS = 0.0 Etot = 12.9490 EKtot = 10.7070 EPtot = 2.2420 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4567 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6987 EAMBER (non-restraint) = -0.4567 ------------------------------------------------------------------------------ NSTEP = 1436 TIME(PS) = 1.436 TEMP(K) = 1769.59 PRESS = 0.0 Etot = 12.7888 EKtot = 10.5496 EPtot = 2.2392 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6965 EAMBER (non-restraint) = -0.4573 ------------------------------------------------------------------------------ NSTEP = 1437 TIME(PS) = 1.437 TEMP(K) = 1753.00 PRESS = 0.0 Etot = 12.6872 EKtot = 10.4506 EPtot = 2.2365 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4579 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6945 EAMBER (non-restraint) = -0.4579 ------------------------------------------------------------------------------ NSTEP = 1438 TIME(PS) = 1.438 TEMP(K) = 1719.93 PRESS = 0.0 Etot = 12.4874 EKtot = 10.2535 EPtot = 2.2339 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4585 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6924 EAMBER (non-restraint) = -0.4585 ------------------------------------------------------------------------------ NSTEP = 1439 TIME(PS) = 1.439 TEMP(K) = 1687.33 PRESS = 0.0 Etot = 12.2909 EKtot = 10.0592 EPtot = 2.2318 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4591 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6909 EAMBER (non-restraint) = -0.4591 ------------------------------------------------------------------------------ NSTEP = 1440 TIME(PS) = 1.440 TEMP(K) = 1626.97 PRESS = 0.0 Etot = 11.9291 EKtot = 9.6993 EPtot = 2.2298 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4597 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6895 EAMBER (non-restraint) = -0.4597 ------------------------------------------------------------------------------ NSTEP = 1441 TIME(PS) = 1.441 TEMP(K) = 1565.36 PRESS = 0.0 Etot = 11.5599 EKtot = 9.3320 EPtot = 2.2279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4602 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6881 EAMBER (non-restraint) = -0.4602 ------------------------------------------------------------------------------ NSTEP = 1442 TIME(PS) = 1.442 TEMP(K) = 1561.99 PRESS = 0.0 Etot = 11.5381 EKtot = 9.3119 EPtot = 2.2262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4608 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6870 EAMBER (non-restraint) = -0.4608 ------------------------------------------------------------------------------ NSTEP = 1443 TIME(PS) = 1.443 TEMP(K) = 1589.95 PRESS = 0.0 Etot = 11.7033 EKtot = 9.4786 EPtot = 2.2247 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4614 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6861 EAMBER (non-restraint) = -0.4614 ------------------------------------------------------------------------------ NSTEP = 1444 TIME(PS) = 1.444 TEMP(K) = 1582.26 PRESS = 0.0 Etot = 11.6562 EKtot = 9.4328 EPtot = 2.2235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4620 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6854 EAMBER (non-restraint) = -0.4620 ------------------------------------------------------------------------------ NSTEP = 1445 TIME(PS) = 1.445 TEMP(K) = 1557.02 PRESS = 0.0 Etot = 11.5043 EKtot = 9.2823 EPtot = 2.2220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4625 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6845 EAMBER (non-restraint) = -0.4625 ------------------------------------------------------------------------------ NSTEP = 1446 TIME(PS) = 1.446 TEMP(K) = 1531.01 PRESS = 0.0 Etot = 11.3479 EKtot = 9.1272 EPtot = 2.2207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4631 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6838 EAMBER (non-restraint) = -0.4631 ------------------------------------------------------------------------------ NSTEP = 1447 TIME(PS) = 1.447 TEMP(K) = 1484.17 PRESS = 0.0 Etot = 11.0674 EKtot = 8.8480 EPtot = 2.2195 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4637 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6832 EAMBER (non-restraint) = -0.4637 ------------------------------------------------------------------------------ NSTEP = 1448 TIME(PS) = 1.448 TEMP(K) = 1476.55 PRESS = 0.0 Etot = 11.0206 EKtot = 8.8026 EPtot = 2.2180 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4642 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6823 EAMBER (non-restraint) = -0.4642 ------------------------------------------------------------------------------ NSTEP = 1449 TIME(PS) = 1.449 TEMP(K) = 1493.90 PRESS = 0.0 Etot = 11.1224 EKtot = 8.9060 EPtot = 2.2164 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4648 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6812 EAMBER (non-restraint) = -0.4648 ------------------------------------------------------------------------------ NSTEP = 1450 TIME(PS) = 1.450 TEMP(K) = 1504.42 PRESS = 0.0 Etot = 11.1834 EKtot = 8.9687 EPtot = 2.2147 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4654 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6801 EAMBER (non-restraint) = -0.4654 ------------------------------------------------------------------------------ NSTEP = 1451 TIME(PS) = 1.451 TEMP(K) = 1568.03 PRESS = 0.0 Etot = 11.5607 EKtot = 9.3480 EPtot = 2.2128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4660 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6787 EAMBER (non-restraint) = -0.4660 ------------------------------------------------------------------------------ NSTEP = 1452 TIME(PS) = 1.452 TEMP(K) = 1617.62 PRESS = 0.0 Etot = 11.8542 EKtot = 9.6436 EPtot = 2.2106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4666 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6772 EAMBER (non-restraint) = -0.4666 ------------------------------------------------------------------------------ NSTEP = 1453 TIME(PS) = 1.453 TEMP(K) = 1623.28 PRESS = 0.0 Etot = 11.8856 EKtot = 9.6773 EPtot = 2.2084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4672 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6756 EAMBER (non-restraint) = -0.4672 ------------------------------------------------------------------------------ NSTEP = 1454 TIME(PS) = 1.454 TEMP(K) = 1641.20 PRESS = 0.0 Etot = 11.9902 EKtot = 9.7841 EPtot = 2.2061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4678 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6739 EAMBER (non-restraint) = -0.4678 ------------------------------------------------------------------------------ NSTEP = 1455 TIME(PS) = 1.455 TEMP(K) = 1623.88 PRESS = 0.0 Etot = 11.8847 EKtot = 9.6809 EPtot = 2.2038 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4684 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6722 EAMBER (non-restraint) = -0.4684 ------------------------------------------------------------------------------ NSTEP = 1456 TIME(PS) = 1.456 TEMP(K) = 1592.98 PRESS = 0.0 Etot = 11.6983 EKtot = 9.4966 EPtot = 2.2017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6708 EAMBER (non-restraint) = -0.4691 ------------------------------------------------------------------------------ NSTEP = 1457 TIME(PS) = 1.457 TEMP(K) = 1581.14 PRESS = 0.0 Etot = 11.6255 EKtot = 9.4261 EPtot = 2.1994 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4697 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6691 EAMBER (non-restraint) = -0.4697 ------------------------------------------------------------------------------ NSTEP = 1458 TIME(PS) = 1.458 TEMP(K) = 1586.11 PRESS = 0.0 Etot = 11.6529 EKtot = 9.4557 EPtot = 2.1972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6675 EAMBER (non-restraint) = -0.4703 ------------------------------------------------------------------------------ NSTEP = 1459 TIME(PS) = 1.459 TEMP(K) = 1608.04 PRESS = 0.0 Etot = 11.7813 EKtot = 9.5864 EPtot = 2.1949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4709 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6657 EAMBER (non-restraint) = -0.4709 ------------------------------------------------------------------------------ NSTEP = 1460 TIME(PS) = 1.460 TEMP(K) = 1624.43 PRESS = 0.0 Etot = 11.8763 EKtot = 9.6842 EPtot = 2.1922 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4715 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6636 EAMBER (non-restraint) = -0.4715 ------------------------------------------------------------------------------ NSTEP = 1461 TIME(PS) = 1.461 TEMP(K) = 1634.62 PRESS = 0.0 Etot = 11.9346 EKtot = 9.7449 EPtot = 2.1897 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4721 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6618 EAMBER (non-restraint) = -0.4721 ------------------------------------------------------------------------------ NSTEP = 1462 TIME(PS) = 1.462 TEMP(K) = 1632.13 PRESS = 0.0 Etot = 11.9171 EKtot = 9.7301 EPtot = 2.1871 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6597 EAMBER (non-restraint) = -0.4727 ------------------------------------------------------------------------------ NSTEP = 1463 TIME(PS) = 1.463 TEMP(K) = 1636.68 PRESS = 0.0 Etot = 11.9416 EKtot = 9.7572 EPtot = 2.1844 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4732 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6576 EAMBER (non-restraint) = -0.4732 ------------------------------------------------------------------------------ NSTEP = 1464 TIME(PS) = 1.464 TEMP(K) = 1663.48 PRESS = 0.0 Etot = 12.0987 EKtot = 9.9170 EPtot = 2.1818 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4738 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6556 EAMBER (non-restraint) = -0.4738 ------------------------------------------------------------------------------ NSTEP = 1465 TIME(PS) = 1.465 TEMP(K) = 1688.23 PRESS = 0.0 Etot = 12.2437 EKtot = 10.0645 EPtot = 2.1792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6535 EAMBER (non-restraint) = -0.4743 ------------------------------------------------------------------------------ NSTEP = 1466 TIME(PS) = 1.466 TEMP(K) = 1685.35 PRESS = 0.0 Etot = 12.2239 EKtot = 10.0473 EPtot = 2.1766 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4749 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6515 EAMBER (non-restraint) = -0.4749 ------------------------------------------------------------------------------ NSTEP = 1467 TIME(PS) = 1.467 TEMP(K) = 1655.89 PRESS = 0.0 Etot = 12.0458 EKtot = 9.8717 EPtot = 2.1741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6495 EAMBER (non-restraint) = -0.4754 ------------------------------------------------------------------------------ NSTEP = 1468 TIME(PS) = 1.468 TEMP(K) = 1637.05 PRESS = 0.0 Etot = 11.9312 EKtot = 9.7594 EPtot = 2.1718 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4760 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6477 EAMBER (non-restraint) = -0.4760 ------------------------------------------------------------------------------ NSTEP = 1469 TIME(PS) = 1.469 TEMP(K) = 1624.99 PRESS = 0.0 Etot = 11.8574 EKtot = 9.6875 EPtot = 2.1699 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4764 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6464 EAMBER (non-restraint) = -0.4764 ------------------------------------------------------------------------------ NSTEP = 1470 TIME(PS) = 1.470 TEMP(K) = 1595.38 PRESS = 0.0 Etot = 11.6792 EKtot = 9.5110 EPtot = 2.1682 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4769 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6451 EAMBER (non-restraint) = -0.4769 ------------------------------------------------------------------------------ NSTEP = 1471 TIME(PS) = 1.471 TEMP(K) = 1573.95 PRESS = 0.0 Etot = 11.5498 EKtot = 9.3832 EPtot = 2.1666 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4774 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6440 EAMBER (non-restraint) = -0.4774 ------------------------------------------------------------------------------ NSTEP = 1472 TIME(PS) = 1.472 TEMP(K) = 1597.61 PRESS = 0.0 Etot = 11.6893 EKtot = 9.5243 EPtot = 2.1650 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4779 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6429 EAMBER (non-restraint) = -0.4779 ------------------------------------------------------------------------------ NSTEP = 1473 TIME(PS) = 1.473 TEMP(K) = 1631.28 PRESS = 0.0 Etot = 11.8886 EKtot = 9.7250 EPtot = 2.1636 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4783 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6418 EAMBER (non-restraint) = -0.4783 ------------------------------------------------------------------------------ NSTEP = 1474 TIME(PS) = 1.474 TEMP(K) = 1631.62 PRESS = 0.0 Etot = 11.8893 EKtot = 9.7270 EPtot = 2.1623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4787 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6410 EAMBER (non-restraint) = -0.4787 ------------------------------------------------------------------------------ NSTEP = 1475 TIME(PS) = 1.475 TEMP(K) = 1617.87 PRESS = 0.0 Etot = 11.8061 EKtot = 9.6450 EPtot = 2.1610 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4791 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6402 EAMBER (non-restraint) = -0.4791 ------------------------------------------------------------------------------ NSTEP = 1476 TIME(PS) = 1.476 TEMP(K) = 1590.90 PRESS = 0.0 Etot = 11.6441 EKtot = 9.4843 EPtot = 2.1598 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6393 EAMBER (non-restraint) = -0.4796 ------------------------------------------------------------------------------ NSTEP = 1477 TIME(PS) = 1.477 TEMP(K) = 1563.33 PRESS = 0.0 Etot = 11.4784 EKtot = 9.3199 EPtot = 2.1585 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4800 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6384 EAMBER (non-restraint) = -0.4800 ------------------------------------------------------------------------------ NSTEP = 1478 TIME(PS) = 1.478 TEMP(K) = 1584.01 PRESS = 0.0 Etot = 11.6003 EKtot = 9.4432 EPtot = 2.1571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4804 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6376 EAMBER (non-restraint) = -0.4804 ------------------------------------------------------------------------------ NSTEP = 1479 TIME(PS) = 1.479 TEMP(K) = 1624.92 PRESS = 0.0 Etot = 11.8429 EKtot = 9.6871 EPtot = 2.1558 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6367 EAMBER (non-restraint) = -0.4809 ------------------------------------------------------------------------------ NSTEP = 1480 TIME(PS) = 1.480 TEMP(K) = 1650.16 PRESS = 0.0 Etot = 11.9922 EKtot = 9.8376 EPtot = 2.1546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6361 EAMBER (non-restraint) = -0.4814 ------------------------------------------------------------------------------ NSTEP = 1481 TIME(PS) = 1.481 TEMP(K) = 1673.91 PRESS = 0.0 Etot = 12.1326 EKtot = 9.9791 EPtot = 2.1535 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4819 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6354 EAMBER (non-restraint) = -0.4819 ------------------------------------------------------------------------------ NSTEP = 1482 TIME(PS) = 1.482 TEMP(K) = 1696.15 PRESS = 0.0 Etot = 12.2640 EKtot = 10.1117 EPtot = 2.1523 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4824 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6347 EAMBER (non-restraint) = -0.4824 ------------------------------------------------------------------------------ NSTEP = 1483 TIME(PS) = 1.483 TEMP(K) = 1719.81 PRESS = 0.0 Etot = 12.4039 EKtot = 10.2528 EPtot = 2.1511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4829 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6340 EAMBER (non-restraint) = -0.4829 ------------------------------------------------------------------------------ NSTEP = 1484 TIME(PS) = 1.484 TEMP(K) = 1748.57 PRESS = 0.0 Etot = 12.5739 EKtot = 10.4242 EPtot = 2.1496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4834 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6330 EAMBER (non-restraint) = -0.4834 ------------------------------------------------------------------------------ NSTEP = 1485 TIME(PS) = 1.485 TEMP(K) = 1738.59 PRESS = 0.0 Etot = 12.5129 EKtot = 10.3647 EPtot = 2.1482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4839 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6321 EAMBER (non-restraint) = -0.4839 ------------------------------------------------------------------------------ NSTEP = 1486 TIME(PS) = 1.486 TEMP(K) = 1693.42 PRESS = 0.0 Etot = 12.2423 EKtot = 10.0954 EPtot = 2.1469 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4844 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6313 EAMBER (non-restraint) = -0.4844 ------------------------------------------------------------------------------ NSTEP = 1487 TIME(PS) = 1.487 TEMP(K) = 1677.65 PRESS = 0.0 Etot = 12.1471 EKtot = 10.0014 EPtot = 2.1457 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4849 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6306 EAMBER (non-restraint) = -0.4849 ------------------------------------------------------------------------------ NSTEP = 1488 TIME(PS) = 1.488 TEMP(K) = 1666.54 PRESS = 0.0 Etot = 12.0800 EKtot = 9.9352 EPtot = 2.1448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4854 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6302 EAMBER (non-restraint) = -0.4854 ------------------------------------------------------------------------------ NSTEP = 1489 TIME(PS) = 1.489 TEMP(K) = 1647.68 PRESS = 0.0 Etot = 11.9666 EKtot = 9.8228 EPtot = 2.1438 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4859 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6297 EAMBER (non-restraint) = -0.4859 ------------------------------------------------------------------------------ NSTEP = 1490 TIME(PS) = 1.490 TEMP(K) = 1643.88 PRESS = 0.0 Etot = 11.9430 EKtot = 9.8001 EPtot = 2.1429 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4864 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6293 EAMBER (non-restraint) = -0.4864 ------------------------------------------------------------------------------ NSTEP = 1491 TIME(PS) = 1.491 TEMP(K) = 1643.16 PRESS = 0.0 Etot = 11.9378 EKtot = 9.7958 EPtot = 2.1419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4869 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6288 EAMBER (non-restraint) = -0.4869 ------------------------------------------------------------------------------ NSTEP = 1492 TIME(PS) = 1.492 TEMP(K) = 1623.74 PRESS = 0.0 Etot = 11.8209 EKtot = 9.6800 EPtot = 2.1409 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4874 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6282 EAMBER (non-restraint) = -0.4874 ------------------------------------------------------------------------------ NSTEP = 1493 TIME(PS) = 1.493 TEMP(K) = 1608.91 PRESS = 0.0 Etot = 11.7314 EKtot = 9.5917 EPtot = 2.1397 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4879 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6276 EAMBER (non-restraint) = -0.4879 ------------------------------------------------------------------------------ NSTEP = 1494 TIME(PS) = 1.494 TEMP(K) = 1626.45 PRESS = 0.0 Etot = 11.8346 EKtot = 9.6962 EPtot = 2.1384 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4883 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6268 EAMBER (non-restraint) = -0.4883 ------------------------------------------------------------------------------ NSTEP = 1495 TIME(PS) = 1.495 TEMP(K) = 1626.25 PRESS = 0.0 Etot = 11.8322 EKtot = 9.6950 EPtot = 2.1372 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4888 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6260 EAMBER (non-restraint) = -0.4888 ------------------------------------------------------------------------------ NSTEP = 1496 TIME(PS) = 1.496 TEMP(K) = 1613.86 PRESS = 0.0 Etot = 11.7573 EKtot = 9.6212 EPtot = 2.1362 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4892 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6254 EAMBER (non-restraint) = -0.4892 ------------------------------------------------------------------------------ NSTEP = 1497 TIME(PS) = 1.497 TEMP(K) = 1593.41 PRESS = 0.0 Etot = 11.6346 EKtot = 9.4992 EPtot = 2.1354 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4897 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6250 EAMBER (non-restraint) = -0.4897 ------------------------------------------------------------------------------ NSTEP = 1498 TIME(PS) = 1.498 TEMP(K) = 1572.55 PRESS = 0.0 Etot = 11.5096 EKtot = 9.3749 EPtot = 2.1347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4901 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6248 EAMBER (non-restraint) = -0.4901 ------------------------------------------------------------------------------ NSTEP = 1499 TIME(PS) = 1.499 TEMP(K) = 1572.41 PRESS = 0.0 Etot = 11.5079 EKtot = 9.3740 EPtot = 2.1339 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4905 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6244 EAMBER (non-restraint) = -0.4905 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 1.500 TEMP(K) = 1545.42 PRESS = 0.0 Etot = 11.3462 EKtot = 9.2131 EPtot = 2.1331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4909 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6240 EAMBER (non-restraint) = -0.4909 ------------------------------------------------------------------------------ NSTEP = 1501 TIME(PS) = 1.501 TEMP(K) = 1494.14 PRESS = 0.0 Etot = 11.0398 EKtot = 8.9074 EPtot = 2.1324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4913 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6236 EAMBER (non-restraint) = -0.4913 ------------------------------------------------------------------------------ NSTEP = 1502 TIME(PS) = 1.502 TEMP(K) = 1456.49 PRESS = 0.0 Etot = 10.8149 EKtot = 8.6829 EPtot = 2.1320 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4916 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6236 EAMBER (non-restraint) = -0.4916 ------------------------------------------------------------------------------ NSTEP = 1503 TIME(PS) = 1.503 TEMP(K) = 1437.78 PRESS = 0.0 Etot = 10.7030 EKtot = 8.5714 EPtot = 2.1316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4920 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6236 EAMBER (non-restraint) = -0.4920 ------------------------------------------------------------------------------ NSTEP = 1504 TIME(PS) = 1.504 TEMP(K) = 1424.36 PRESS = 0.0 Etot = 10.6230 EKtot = 8.4914 EPtot = 2.1315 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4924 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6239 EAMBER (non-restraint) = -0.4924 ------------------------------------------------------------------------------ NSTEP = 1505 TIME(PS) = 1.505 TEMP(K) = 1435.18 PRESS = 0.0 Etot = 10.6873 EKtot = 8.5559 EPtot = 2.1314 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4927 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6241 EAMBER (non-restraint) = -0.4927 ------------------------------------------------------------------------------ NSTEP = 1506 TIME(PS) = 1.506 TEMP(K) = 1475.74 PRESS = 0.0 Etot = 10.9293 EKtot = 8.7977 EPtot = 2.1316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6247 EAMBER (non-restraint) = -0.4931 ------------------------------------------------------------------------------ NSTEP = 1507 TIME(PS) = 1.507 TEMP(K) = 1509.31 PRESS = 0.0 Etot = 11.1297 EKtot = 8.9979 EPtot = 2.1319 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4934 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6253 EAMBER (non-restraint) = -0.4934 ------------------------------------------------------------------------------ NSTEP = 1508 TIME(PS) = 1.508 TEMP(K) = 1523.34 PRESS = 0.0 Etot = 11.2139 EKtot = 9.0815 EPtot = 2.1324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4938 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6262 EAMBER (non-restraint) = -0.4938 ------------------------------------------------------------------------------ NSTEP = 1509 TIME(PS) = 1.509 TEMP(K) = 1517.47 PRESS = 0.0 Etot = 11.1795 EKtot = 9.0465 EPtot = 2.1330 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4941 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6271 EAMBER (non-restraint) = -0.4941 ------------------------------------------------------------------------------ NSTEP = 1510 TIME(PS) = 1.510 TEMP(K) = 1524.95 PRESS = 0.0 Etot = 11.2250 EKtot = 9.0911 EPtot = 2.1339 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4944 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6283 EAMBER (non-restraint) = -0.4944 ------------------------------------------------------------------------------ NSTEP = 1511 TIME(PS) = 1.511 TEMP(K) = 1521.64 PRESS = 0.0 Etot = 11.2062 EKtot = 9.0714 EPtot = 2.1348 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4947 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6295 EAMBER (non-restraint) = -0.4947 ------------------------------------------------------------------------------ NSTEP = 1512 TIME(PS) = 1.512 TEMP(K) = 1496.12 PRESS = 0.0 Etot = 11.0548 EKtot = 8.9192 EPtot = 2.1356 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4950 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6306 EAMBER (non-restraint) = -0.4950 ------------------------------------------------------------------------------ NSTEP = 1513 TIME(PS) = 1.513 TEMP(K) = 1489.36 PRESS = 0.0 Etot = 11.0153 EKtot = 8.8789 EPtot = 2.1364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4953 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6317 EAMBER (non-restraint) = -0.4953 ------------------------------------------------------------------------------ NSTEP = 1514 TIME(PS) = 1.514 TEMP(K) = 1498.69 PRESS = 0.0 Etot = 11.0718 EKtot = 8.9346 EPtot = 2.1372 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4956 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6328 EAMBER (non-restraint) = -0.4956 ------------------------------------------------------------------------------ NSTEP = 1515 TIME(PS) = 1.515 TEMP(K) = 1498.81 PRESS = 0.0 Etot = 11.0731 EKtot = 8.9353 EPtot = 2.1379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4959 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6337 EAMBER (non-restraint) = -0.4959 ------------------------------------------------------------------------------ NSTEP = 1516 TIME(PS) = 1.516 TEMP(K) = 1510.53 PRESS = 0.0 Etot = 11.1437 EKtot = 9.0051 EPtot = 2.1385 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4961 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6347 EAMBER (non-restraint) = -0.4961 ------------------------------------------------------------------------------ NSTEP = 1517 TIME(PS) = 1.517 TEMP(K) = 1530.18 PRESS = 0.0 Etot = 11.2616 EKtot = 9.1223 EPtot = 2.1394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4964 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6358 EAMBER (non-restraint) = -0.4964 ------------------------------------------------------------------------------ NSTEP = 1518 TIME(PS) = 1.518 TEMP(K) = 1525.35 PRESS = 0.0 Etot = 11.2336 EKtot = 9.0935 EPtot = 2.1401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4966 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6368 EAMBER (non-restraint) = -0.4966 ------------------------------------------------------------------------------ NSTEP = 1519 TIME(PS) = 1.519 TEMP(K) = 1523.92 PRESS = 0.0 Etot = 11.2260 EKtot = 9.0850 EPtot = 2.1410 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6379 EAMBER (non-restraint) = -0.4969 ------------------------------------------------------------------------------ NSTEP = 1520 TIME(PS) = 1.520 TEMP(K) = 1532.72 PRESS = 0.0 Etot = 11.2791 EKtot = 9.1374 EPtot = 2.1417 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6388 EAMBER (non-restraint) = -0.4971 ------------------------------------------------------------------------------ NSTEP = 1521 TIME(PS) = 1.521 TEMP(K) = 1547.51 PRESS = 0.0 Etot = 11.3680 EKtot = 9.2256 EPtot = 2.1424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4974 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6397 EAMBER (non-restraint) = -0.4974 ------------------------------------------------------------------------------ NSTEP = 1522 TIME(PS) = 1.522 TEMP(K) = 1532.19 PRESS = 0.0 Etot = 11.2774 EKtot = 9.1343 EPtot = 2.1432 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4976 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6408 EAMBER (non-restraint) = -0.4976 ------------------------------------------------------------------------------ NSTEP = 1523 TIME(PS) = 1.523 TEMP(K) = 1502.46 PRESS = 0.0 Etot = 11.1008 EKtot = 8.9570 EPtot = 2.1438 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4978 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6416 EAMBER (non-restraint) = -0.4978 ------------------------------------------------------------------------------ NSTEP = 1524 TIME(PS) = 1.524 TEMP(K) = 1508.61 PRESS = 0.0 Etot = 11.1377 EKtot = 8.9937 EPtot = 2.1440 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4980 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6421 EAMBER (non-restraint) = -0.4980 ------------------------------------------------------------------------------ NSTEP = 1525 TIME(PS) = 1.525 TEMP(K) = 1551.09 PRESS = 0.0 Etot = 11.3910 EKtot = 9.2469 EPtot = 2.1441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4982 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6423 EAMBER (non-restraint) = -0.4982 ------------------------------------------------------------------------------ NSTEP = 1526 TIME(PS) = 1.526 TEMP(K) = 1594.17 PRESS = 0.0 Etot = 11.6482 EKtot = 9.5038 EPtot = 2.1444 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4984 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6428 EAMBER (non-restraint) = -0.4984 ------------------------------------------------------------------------------ NSTEP = 1527 TIME(PS) = 1.527 TEMP(K) = 1614.15 PRESS = 0.0 Etot = 11.7675 EKtot = 9.6229 EPtot = 2.1447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4986 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6432 EAMBER (non-restraint) = -0.4986 ------------------------------------------------------------------------------ NSTEP = 1528 TIME(PS) = 1.528 TEMP(K) = 1619.56 PRESS = 0.0 Etot = 11.7998 EKtot = 9.6551 EPtot = 2.1447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6435 EAMBER (non-restraint) = -0.4987 ------------------------------------------------------------------------------ NSTEP = 1529 TIME(PS) = 1.529 TEMP(K) = 1616.06 PRESS = 0.0 Etot = 11.7792 EKtot = 9.6343 EPtot = 2.1449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6438 EAMBER (non-restraint) = -0.4989 ------------------------------------------------------------------------------ NSTEP = 1530 TIME(PS) = 1.530 TEMP(K) = 1607.41 PRESS = 0.0 Etot = 11.7281 EKtot = 9.5827 EPtot = 2.1454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4990 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6445 EAMBER (non-restraint) = -0.4990 ------------------------------------------------------------------------------ NSTEP = 1531 TIME(PS) = 1.531 TEMP(K) = 1589.54 PRESS = 0.0 Etot = 11.6220 EKtot = 9.4762 EPtot = 2.1458 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6450 EAMBER (non-restraint) = -0.4992 ------------------------------------------------------------------------------ NSTEP = 1532 TIME(PS) = 1.532 TEMP(K) = 1609.23 PRESS = 0.0 Etot = 11.7397 EKtot = 9.5935 EPtot = 2.1462 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6455 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 1533 TIME(PS) = 1.533 TEMP(K) = 1608.56 PRESS = 0.0 Etot = 11.7360 EKtot = 9.5896 EPtot = 2.1465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6459 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 1534 TIME(PS) = 1.534 TEMP(K) = 1556.95 PRESS = 0.0 Etot = 11.4286 EKtot = 9.2819 EPtot = 2.1467 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6463 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 1535 TIME(PS) = 1.535 TEMP(K) = 1546.22 PRESS = 0.0 Etot = 11.3652 EKtot = 9.2179 EPtot = 2.1473 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6469 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 1536 TIME(PS) = 1.536 TEMP(K) = 1549.32 PRESS = 0.0 Etot = 11.3844 EKtot = 9.2364 EPtot = 2.1481 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6477 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 1537 TIME(PS) = 1.537 TEMP(K) = 1556.24 PRESS = 0.0 Etot = 11.4265 EKtot = 9.2777 EPtot = 2.1488 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6486 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 1538 TIME(PS) = 1.538 TEMP(K) = 1578.13 PRESS = 0.0 Etot = 11.5576 EKtot = 9.4081 EPtot = 2.1495 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6493 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 1539 TIME(PS) = 1.539 TEMP(K) = 1550.08 PRESS = 0.0 Etot = 11.3908 EKtot = 9.2409 EPtot = 2.1499 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6498 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 1540 TIME(PS) = 1.540 TEMP(K) = 1484.75 PRESS = 0.0 Etot = 11.0016 EKtot = 8.8515 EPtot = 2.1501 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6500 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 1541 TIME(PS) = 1.541 TEMP(K) = 1449.05 PRESS = 0.0 Etot = 10.7891 EKtot = 8.6386 EPtot = 2.1505 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6504 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 1542 TIME(PS) = 1.542 TEMP(K) = 1449.09 PRESS = 0.0 Etot = 10.7900 EKtot = 8.6389 EPtot = 2.1511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6511 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1543 TIME(PS) = 1.543 TEMP(K) = 1472.65 PRESS = 0.0 Etot = 10.9310 EKtot = 8.7793 EPtot = 2.1517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6517 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1544 TIME(PS) = 1.544 TEMP(K) = 1458.51 PRESS = 0.0 Etot = 10.8469 EKtot = 8.6950 EPtot = 2.1519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6519 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1545 TIME(PS) = 1.545 TEMP(K) = 1408.52 PRESS = 0.0 Etot = 10.5493 EKtot = 8.3970 EPtot = 2.1523 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6523 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1546 TIME(PS) = 1.546 TEMP(K) = 1418.55 PRESS = 0.0 Etot = 10.6095 EKtot = 8.4568 EPtot = 2.1527 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6527 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1547 TIME(PS) = 1.547 TEMP(K) = 1424.11 PRESS = 0.0 Etot = 10.6432 EKtot = 8.4899 EPtot = 2.1533 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6532 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1548 TIME(PS) = 1.548 TEMP(K) = 1387.33 PRESS = 0.0 Etot = 10.4244 EKtot = 8.2706 EPtot = 2.1538 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6537 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1549 TIME(PS) = 1.549 TEMP(K) = 1361.53 PRESS = 0.0 Etot = 10.2712 EKtot = 8.1168 EPtot = 2.1544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6543 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1550 TIME(PS) = 1.550 TEMP(K) = 1358.88 PRESS = 0.0 Etot = 10.2558 EKtot = 8.1010 EPtot = 2.1548 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6547 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 1551 TIME(PS) = 1.551 TEMP(K) = 1380.10 PRESS = 0.0 Etot = 10.3829 EKtot = 8.2276 EPtot = 2.1553 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6552 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 1552 TIME(PS) = 1.552 TEMP(K) = 1404.02 PRESS = 0.0 Etot = 10.5261 EKtot = 8.3701 EPtot = 2.1560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6559 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 1553 TIME(PS) = 1.553 TEMP(K) = 1426.44 PRESS = 0.0 Etot = 10.6605 EKtot = 8.5038 EPtot = 2.1567 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6565 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 1554 TIME(PS) = 1.554 TEMP(K) = 1429.73 PRESS = 0.0 Etot = 10.6807 EKtot = 8.5234 EPtot = 2.1573 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6571 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 1555 TIME(PS) = 1.555 TEMP(K) = 1400.99 PRESS = 0.0 Etot = 10.5098 EKtot = 8.3521 EPtot = 2.1577 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6574 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 1556 TIME(PS) = 1.556 TEMP(K) = 1369.64 PRESS = 0.0 Etot = 10.3230 EKtot = 8.1652 EPtot = 2.1578 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6575 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 1557 TIME(PS) = 1.557 TEMP(K) = 1375.88 PRESS = 0.0 Etot = 10.3606 EKtot = 8.2024 EPtot = 2.1582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6578 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 1558 TIME(PS) = 1.558 TEMP(K) = 1373.29 PRESS = 0.0 Etot = 10.3455 EKtot = 8.1869 EPtot = 2.1586 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6582 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 1559 TIME(PS) = 1.559 TEMP(K) = 1332.63 PRESS = 0.0 Etot = 10.1037 EKtot = 7.9446 EPtot = 2.1591 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6587 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 1560 TIME(PS) = 1.560 TEMP(K) = 1315.88 PRESS = 0.0 Etot = 10.0043 EKtot = 7.8447 EPtot = 2.1596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6590 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 1561 TIME(PS) = 1.561 TEMP(K) = 1315.69 PRESS = 0.0 Etot = 10.0038 EKtot = 7.8436 EPtot = 2.1602 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6596 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 1562 TIME(PS) = 1.562 TEMP(K) = 1320.95 PRESS = 0.0 Etot = 10.0356 EKtot = 7.8749 EPtot = 2.1607 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6600 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 1563 TIME(PS) = 1.563 TEMP(K) = 1318.18 PRESS = 0.0 Etot = 10.0197 EKtot = 7.8584 EPtot = 2.1612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6605 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 1564 TIME(PS) = 1.564 TEMP(K) = 1286.73 PRESS = 0.0 Etot = 9.8325 EKtot = 7.6709 EPtot = 2.1616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6608 EAMBER (non-restraint) = -0.4992 ------------------------------------------------------------------------------ NSTEP = 1565 TIME(PS) = 1.565 TEMP(K) = 1262.75 PRESS = 0.0 Etot = 9.6903 EKtot = 7.5280 EPtot = 2.1623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4991 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6614 EAMBER (non-restraint) = -0.4991 ------------------------------------------------------------------------------ NSTEP = 1566 TIME(PS) = 1.566 TEMP(K) = 1263.58 PRESS = 0.0 Etot = 9.6958 EKtot = 7.5330 EPtot = 2.1629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4990 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6619 EAMBER (non-restraint) = -0.4990 ------------------------------------------------------------------------------ NSTEP = 1567 TIME(PS) = 1.567 TEMP(K) = 1263.22 PRESS = 0.0 Etot = 9.6943 EKtot = 7.5308 EPtot = 2.1635 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6624 EAMBER (non-restraint) = -0.4989 ------------------------------------------------------------------------------ NSTEP = 1568 TIME(PS) = 1.568 TEMP(K) = 1264.00 PRESS = 0.0 Etot = 9.6996 EKtot = 7.5354 EPtot = 2.1642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4988 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6630 EAMBER (non-restraint) = -0.4988 ------------------------------------------------------------------------------ NSTEP = 1569 TIME(PS) = 1.569 TEMP(K) = 1272.18 PRESS = 0.0 Etot = 9.7490 EKtot = 7.5842 EPtot = 2.1648 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6635 EAMBER (non-restraint) = -0.4987 ------------------------------------------------------------------------------ NSTEP = 1570 TIME(PS) = 1.570 TEMP(K) = 1272.42 PRESS = 0.0 Etot = 9.7512 EKtot = 7.5856 EPtot = 2.1656 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6642 EAMBER (non-restraint) = -0.4987 ------------------------------------------------------------------------------ NSTEP = 1571 TIME(PS) = 1.571 TEMP(K) = 1290.93 PRESS = 0.0 Etot = 9.8620 EKtot = 7.6960 EPtot = 2.1660 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4986 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6645 EAMBER (non-restraint) = -0.4986 ------------------------------------------------------------------------------ NSTEP = 1572 TIME(PS) = 1.572 TEMP(K) = 1295.83 PRESS = 0.0 Etot = 9.8915 EKtot = 7.7252 EPtot = 2.1664 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4985 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6648 EAMBER (non-restraint) = -0.4985 ------------------------------------------------------------------------------ NSTEP = 1573 TIME(PS) = 1.573 TEMP(K) = 1286.11 PRESS = 0.0 Etot = 9.8339 EKtot = 7.6673 EPtot = 2.1666 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4984 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6650 EAMBER (non-restraint) = -0.4984 ------------------------------------------------------------------------------ NSTEP = 1574 TIME(PS) = 1.574 TEMP(K) = 1276.58 PRESS = 0.0 Etot = 9.7773 EKtot = 7.6104 EPtot = 2.1669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4983 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6651 EAMBER (non-restraint) = -0.4983 ------------------------------------------------------------------------------ NSTEP = 1575 TIME(PS) = 1.575 TEMP(K) = 1248.12 PRESS = 0.0 Etot = 9.6079 EKtot = 7.4407 EPtot = 2.1671 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4982 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6653 EAMBER (non-restraint) = -0.4982 ------------------------------------------------------------------------------ NSTEP = 1576 TIME(PS) = 1.576 TEMP(K) = 1248.30 PRESS = 0.0 Etot = 9.6091 EKtot = 7.4418 EPtot = 2.1673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4981 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6653 EAMBER (non-restraint) = -0.4981 ------------------------------------------------------------------------------ NSTEP = 1577 TIME(PS) = 1.577 TEMP(K) = 1271.35 PRESS = 0.0 Etot = 9.7467 EKtot = 7.5792 EPtot = 2.1675 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4980 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6655 EAMBER (non-restraint) = -0.4980 ------------------------------------------------------------------------------ NSTEP = 1578 TIME(PS) = 1.578 TEMP(K) = 1271.28 PRESS = 0.0 Etot = 9.7469 EKtot = 7.5788 EPtot = 2.1680 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6659 EAMBER (non-restraint) = -0.4979 ------------------------------------------------------------------------------ NSTEP = 1579 TIME(PS) = 1.579 TEMP(K) = 1262.23 PRESS = 0.0 Etot = 9.6934 EKtot = 7.5249 EPtot = 2.1685 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4978 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6663 EAMBER (non-restraint) = -0.4978 ------------------------------------------------------------------------------ NSTEP = 1580 TIME(PS) = 1.580 TEMP(K) = 1247.71 PRESS = 0.0 Etot = 9.6072 EKtot = 7.4383 EPtot = 2.1689 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4977 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6666 EAMBER (non-restraint) = -0.4977 ------------------------------------------------------------------------------ NSTEP = 1581 TIME(PS) = 1.581 TEMP(K) = 1244.60 PRESS = 0.0 Etot = 9.5889 EKtot = 7.4198 EPtot = 2.1691 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4976 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6667 EAMBER (non-restraint) = -0.4976 ------------------------------------------------------------------------------ NSTEP = 1582 TIME(PS) = 1.582 TEMP(K) = 1238.67 PRESS = 0.0 Etot = 9.5538 EKtot = 7.3844 EPtot = 2.1694 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4975 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6669 EAMBER (non-restraint) = -0.4975 ------------------------------------------------------------------------------ NSTEP = 1583 TIME(PS) = 1.583 TEMP(K) = 1209.60 PRESS = 0.0 Etot = 9.3806 EKtot = 7.2111 EPtot = 2.1695 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4974 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6670 EAMBER (non-restraint) = -0.4974 ------------------------------------------------------------------------------ NSTEP = 1584 TIME(PS) = 1.584 TEMP(K) = 1194.65 PRESS = 0.0 Etot = 9.2915 EKtot = 7.1220 EPtot = 2.1695 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6668 EAMBER (non-restraint) = -0.4973 ------------------------------------------------------------------------------ NSTEP = 1585 TIME(PS) = 1.585 TEMP(K) = 1181.00 PRESS = 0.0 Etot = 9.2098 EKtot = 7.0406 EPtot = 2.1692 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6665 EAMBER (non-restraint) = -0.4973 ------------------------------------------------------------------------------ NSTEP = 1586 TIME(PS) = 1.586 TEMP(K) = 1174.67 PRESS = 0.0 Etot = 9.1720 EKtot = 7.0029 EPtot = 2.1691 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6663 EAMBER (non-restraint) = -0.4972 ------------------------------------------------------------------------------ NSTEP = 1587 TIME(PS) = 1.587 TEMP(K) = 1189.18 PRESS = 0.0 Etot = 9.2583 EKtot = 7.0894 EPtot = 2.1689 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6660 EAMBER (non-restraint) = -0.4971 ------------------------------------------------------------------------------ NSTEP = 1588 TIME(PS) = 1.588 TEMP(K) = 1208.74 PRESS = 0.0 Etot = 9.3749 EKtot = 7.2060 EPtot = 2.1689 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6660 EAMBER (non-restraint) = -0.4971 ------------------------------------------------------------------------------ NSTEP = 1589 TIME(PS) = 1.589 TEMP(K) = 1220.07 PRESS = 0.0 Etot = 9.4427 EKtot = 7.2735 EPtot = 2.1691 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4970 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6662 EAMBER (non-restraint) = -0.4970 ------------------------------------------------------------------------------ NSTEP = 1590 TIME(PS) = 1.590 TEMP(K) = 1201.67 PRESS = 0.0 Etot = 9.3332 EKtot = 7.1638 EPtot = 2.1694 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4970 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6664 EAMBER (non-restraint) = -0.4970 ------------------------------------------------------------------------------ NSTEP = 1591 TIME(PS) = 1.591 TEMP(K) = 1164.14 PRESS = 0.0 Etot = 9.1098 EKtot = 6.9401 EPtot = 2.1697 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4970 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6667 EAMBER (non-restraint) = -0.4970 ------------------------------------------------------------------------------ NSTEP = 1592 TIME(PS) = 1.592 TEMP(K) = 1117.78 PRESS = 0.0 Etot = 8.8339 EKtot = 6.6637 EPtot = 2.1702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6671 EAMBER (non-restraint) = -0.4969 ------------------------------------------------------------------------------ NSTEP = 1593 TIME(PS) = 1.593 TEMP(K) = 1077.26 PRESS = 0.0 Etot = 8.5928 EKtot = 6.4222 EPtot = 2.1706 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6675 EAMBER (non-restraint) = -0.4969 ------------------------------------------------------------------------------ NSTEP = 1594 TIME(PS) = 1.594 TEMP(K) = 1049.81 PRESS = 0.0 Etot = 8.4295 EKtot = 6.2585 EPtot = 2.1710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6678 EAMBER (non-restraint) = -0.4968 ------------------------------------------------------------------------------ NSTEP = 1595 TIME(PS) = 1.595 TEMP(K) = 1021.89 PRESS = 0.0 Etot = 8.2631 EKtot = 6.0921 EPtot = 2.1711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6679 EAMBER (non-restraint) = -0.4968 ------------------------------------------------------------------------------ NSTEP = 1596 TIME(PS) = 1.596 TEMP(K) = 999.56 PRESS = 0.0 Etot = 8.1302 EKtot = 5.9589 EPtot = 2.1713 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6681 EAMBER (non-restraint) = -0.4968 ------------------------------------------------------------------------------ NSTEP = 1597 TIME(PS) = 1.597 TEMP(K) = 973.98 PRESS = 0.0 Etot = 7.9783 EKtot = 5.8065 EPtot = 2.1718 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6686 EAMBER (non-restraint) = -0.4968 ------------------------------------------------------------------------------ NSTEP = 1598 TIME(PS) = 1.598 TEMP(K) = 983.58 PRESS = 0.0 Etot = 8.0357 EKtot = 5.8637 EPtot = 2.1720 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6688 EAMBER (non-restraint) = -0.4968 ------------------------------------------------------------------------------ NSTEP = 1599 TIME(PS) = 1.599 TEMP(K) = 1000.23 PRESS = 0.0 Etot = 8.1354 EKtot = 5.9630 EPtot = 2.1724 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6692 EAMBER (non-restraint) = -0.4967 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 971.37 PRESS = 0.0 Etot = 7.9636 EKtot = 5.7909 EPtot = 2.1728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6695 EAMBER (non-restraint) = -0.4967 ------------------------------------------------------------------------------ NSTEP = 1601 TIME(PS) = 1.601 TEMP(K) = 951.52 PRESS = 0.0 Etot = 7.8455 EKtot = 5.6726 EPtot = 2.1729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6696 EAMBER (non-restraint) = -0.4967 ------------------------------------------------------------------------------ NSTEP = 1602 TIME(PS) = 1.602 TEMP(K) = 937.95 PRESS = 0.0 Etot = 7.7647 EKtot = 5.5916 EPtot = 2.1731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6698 EAMBER (non-restraint) = -0.4967 ------------------------------------------------------------------------------ NSTEP = 1603 TIME(PS) = 1.603 TEMP(K) = 911.11 PRESS = 0.0 Etot = 7.6047 EKtot = 5.4317 EPtot = 2.1731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6698 EAMBER (non-restraint) = -0.4967 ------------------------------------------------------------------------------ NSTEP = 1604 TIME(PS) = 1.604 TEMP(K) = 903.86 PRESS = 0.0 Etot = 7.5613 EKtot = 5.3884 EPtot = 2.1728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6696 EAMBER (non-restraint) = -0.4968 ------------------------------------------------------------------------------ NSTEP = 1605 TIME(PS) = 1.605 TEMP(K) = 901.13 PRESS = 0.0 Etot = 7.5446 EKtot = 5.3722 EPtot = 2.1725 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6692 EAMBER (non-restraint) = -0.4968 ------------------------------------------------------------------------------ NSTEP = 1606 TIME(PS) = 1.606 TEMP(K) = 883.37 PRESS = 0.0 Etot = 7.4385 EKtot = 5.2663 EPtot = 2.1722 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6690 EAMBER (non-restraint) = -0.4968 ------------------------------------------------------------------------------ NSTEP = 1607 TIME(PS) = 1.607 TEMP(K) = 868.07 PRESS = 0.0 Etot = 7.3470 EKtot = 5.1750 EPtot = 2.1720 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6688 EAMBER (non-restraint) = -0.4968 ------------------------------------------------------------------------------ NSTEP = 1608 TIME(PS) = 1.608 TEMP(K) = 850.96 PRESS = 0.0 Etot = 7.2448 EKtot = 5.0730 EPtot = 2.1717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6685 EAMBER (non-restraint) = -0.4968 ------------------------------------------------------------------------------ NSTEP = 1609 TIME(PS) = 1.609 TEMP(K) = 851.08 PRESS = 0.0 Etot = 7.2452 EKtot = 5.0738 EPtot = 2.1715 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6683 EAMBER (non-restraint) = -0.4969 ------------------------------------------------------------------------------ NSTEP = 1610 TIME(PS) = 1.610 TEMP(K) = 861.67 PRESS = 0.0 Etot = 7.3084 EKtot = 5.1369 EPtot = 2.1714 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6683 EAMBER (non-restraint) = -0.4969 ------------------------------------------------------------------------------ NSTEP = 1611 TIME(PS) = 1.611 TEMP(K) = 865.49 PRESS = 0.0 Etot = 7.3309 EKtot = 5.1597 EPtot = 2.1712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6682 EAMBER (non-restraint) = -0.4969 ------------------------------------------------------------------------------ NSTEP = 1612 TIME(PS) = 1.612 TEMP(K) = 852.39 PRESS = 0.0 Etot = 7.2526 EKtot = 5.0816 EPtot = 2.1710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4970 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6679 EAMBER (non-restraint) = -0.4970 ------------------------------------------------------------------------------ NSTEP = 1613 TIME(PS) = 1.613 TEMP(K) = 844.91 PRESS = 0.0 Etot = 7.2076 EKtot = 5.0370 EPtot = 2.1706 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4970 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6676 EAMBER (non-restraint) = -0.4970 ------------------------------------------------------------------------------ NSTEP = 1614 TIME(PS) = 1.614 TEMP(K) = 844.69 PRESS = 0.0 Etot = 7.2060 EKtot = 5.0357 EPtot = 2.1704 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6675 EAMBER (non-restraint) = -0.4971 ------------------------------------------------------------------------------ NSTEP = 1615 TIME(PS) = 1.615 TEMP(K) = 817.54 PRESS = 0.0 Etot = 7.0438 EKtot = 4.8738 EPtot = 2.1700 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6672 EAMBER (non-restraint) = -0.4971 ------------------------------------------------------------------------------ NSTEP = 1616 TIME(PS) = 1.616 TEMP(K) = 798.36 PRESS = 0.0 Etot = 6.9296 EKtot = 4.7595 EPtot = 2.1700 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6672 EAMBER (non-restraint) = -0.4972 ------------------------------------------------------------------------------ NSTEP = 1617 TIME(PS) = 1.617 TEMP(K) = 789.27 PRESS = 0.0 Etot = 6.8754 EKtot = 4.7053 EPtot = 2.1701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6673 EAMBER (non-restraint) = -0.4972 ------------------------------------------------------------------------------ NSTEP = 1618 TIME(PS) = 1.618 TEMP(K) = 806.18 PRESS = 0.0 Etot = 6.9759 EKtot = 4.8061 EPtot = 2.1698 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6671 EAMBER (non-restraint) = -0.4973 ------------------------------------------------------------------------------ NSTEP = 1619 TIME(PS) = 1.619 TEMP(K) = 836.11 PRESS = 0.0 Etot = 7.1541 EKtot = 4.9845 EPtot = 2.1696 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6670 EAMBER (non-restraint) = -0.4973 ------------------------------------------------------------------------------ NSTEP = 1620 TIME(PS) = 1.620 TEMP(K) = 824.23 PRESS = 0.0 Etot = 7.0834 EKtot = 4.9137 EPtot = 2.1697 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4974 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6671 EAMBER (non-restraint) = -0.4974 ------------------------------------------------------------------------------ NSTEP = 1621 TIME(PS) = 1.621 TEMP(K) = 813.31 PRESS = 0.0 Etot = 7.0180 EKtot = 4.8486 EPtot = 2.1694 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4974 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6668 EAMBER (non-restraint) = -0.4974 ------------------------------------------------------------------------------ NSTEP = 1622 TIME(PS) = 1.622 TEMP(K) = 818.47 PRESS = 0.0 Etot = 7.0484 EKtot = 4.8794 EPtot = 2.1690 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4975 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6665 EAMBER (non-restraint) = -0.4975 ------------------------------------------------------------------------------ NSTEP = 1623 TIME(PS) = 1.623 TEMP(K) = 801.40 PRESS = 0.0 Etot = 6.9463 EKtot = 4.7776 EPtot = 2.1687 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4975 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6662 EAMBER (non-restraint) = -0.4975 ------------------------------------------------------------------------------ NSTEP = 1624 TIME(PS) = 1.624 TEMP(K) = 792.99 PRESS = 0.0 Etot = 6.8958 EKtot = 4.7275 EPtot = 2.1683 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4976 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6659 EAMBER (non-restraint) = -0.4976 ------------------------------------------------------------------------------ NSTEP = 1625 TIME(PS) = 1.625 TEMP(K) = 799.79 PRESS = 0.0 Etot = 6.9361 EKtot = 4.7680 EPtot = 2.1681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4977 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6657 EAMBER (non-restraint) = -0.4977 ------------------------------------------------------------------------------ NSTEP = 1626 TIME(PS) = 1.626 TEMP(K) = 801.04 PRESS = 0.0 Etot = 6.9434 EKtot = 4.7755 EPtot = 2.1680 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4977 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6657 EAMBER (non-restraint) = -0.4977 ------------------------------------------------------------------------------ NSTEP = 1627 TIME(PS) = 1.627 TEMP(K) = 809.28 PRESS = 0.0 Etot = 6.9924 EKtot = 4.8246 EPtot = 2.1678 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4978 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6655 EAMBER (non-restraint) = -0.4978 ------------------------------------------------------------------------------ NSTEP = 1628 TIME(PS) = 1.628 TEMP(K) = 788.41 PRESS = 0.0 Etot = 6.8678 EKtot = 4.7002 EPtot = 2.1676 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4978 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6654 EAMBER (non-restraint) = -0.4978 ------------------------------------------------------------------------------ NSTEP = 1629 TIME(PS) = 1.629 TEMP(K) = 770.29 PRESS = 0.0 Etot = 6.7597 EKtot = 4.5922 EPtot = 2.1675 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6654 EAMBER (non-restraint) = -0.4979 ------------------------------------------------------------------------------ NSTEP = 1630 TIME(PS) = 1.630 TEMP(K) = 796.87 PRESS = 0.0 Etot = 6.9182 EKtot = 4.7506 EPtot = 2.1676 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6656 EAMBER (non-restraint) = -0.4979 ------------------------------------------------------------------------------ NSTEP = 1631 TIME(PS) = 1.631 TEMP(K) = 809.64 PRESS = 0.0 Etot = 6.9943 EKtot = 4.8267 EPtot = 2.1676 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4980 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6656 EAMBER (non-restraint) = -0.4980 ------------------------------------------------------------------------------ NSTEP = 1632 TIME(PS) = 1.632 TEMP(K) = 807.80 PRESS = 0.0 Etot = 6.9832 EKtot = 4.8158 EPtot = 2.1674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4980 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6655 EAMBER (non-restraint) = -0.4980 ------------------------------------------------------------------------------ NSTEP = 1633 TIME(PS) = 1.633 TEMP(K) = 822.31 PRESS = 0.0 Etot = 7.0694 EKtot = 4.9023 EPtot = 2.1671 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4981 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6652 EAMBER (non-restraint) = -0.4981 ------------------------------------------------------------------------------ NSTEP = 1634 TIME(PS) = 1.634 TEMP(K) = 843.71 PRESS = 0.0 Etot = 7.1969 EKtot = 5.0299 EPtot = 2.1670 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4981 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6652 EAMBER (non-restraint) = -0.4981 ------------------------------------------------------------------------------ NSTEP = 1635 TIME(PS) = 1.635 TEMP(K) = 863.62 PRESS = 0.0 Etot = 7.3154 EKtot = 5.1486 EPtot = 2.1669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4982 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6651 EAMBER (non-restraint) = -0.4982 ------------------------------------------------------------------------------ NSTEP = 1636 TIME(PS) = 1.636 TEMP(K) = 866.35 PRESS = 0.0 Etot = 7.3316 EKtot = 5.1648 EPtot = 2.1668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4983 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6651 EAMBER (non-restraint) = -0.4983 ------------------------------------------------------------------------------ NSTEP = 1637 TIME(PS) = 1.637 TEMP(K) = 840.19 PRESS = 0.0 Etot = 7.1754 EKtot = 5.0089 EPtot = 2.1665 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4983 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6648 EAMBER (non-restraint) = -0.4983 ------------------------------------------------------------------------------ NSTEP = 1638 TIME(PS) = 1.638 TEMP(K) = 830.04 PRESS = 0.0 Etot = 7.1146 EKtot = 4.9483 EPtot = 2.1662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4984 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6646 EAMBER (non-restraint) = -0.4984 ------------------------------------------------------------------------------ NSTEP = 1639 TIME(PS) = 1.639 TEMP(K) = 835.17 PRESS = 0.0 Etot = 7.1448 EKtot = 4.9789 EPtot = 2.1659 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4985 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6643 EAMBER (non-restraint) = -0.4985 ------------------------------------------------------------------------------ NSTEP = 1640 TIME(PS) = 1.640 TEMP(K) = 844.54 PRESS = 0.0 Etot = 7.2005 EKtot = 5.0348 EPtot = 2.1657 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4985 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6642 EAMBER (non-restraint) = -0.4985 ------------------------------------------------------------------------------ NSTEP = 1641 TIME(PS) = 1.641 TEMP(K) = 864.50 PRESS = 0.0 Etot = 7.3193 EKtot = 5.1538 EPtot = 2.1655 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4986 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6641 EAMBER (non-restraint) = -0.4986 ------------------------------------------------------------------------------ NSTEP = 1642 TIME(PS) = 1.642 TEMP(K) = 875.37 PRESS = 0.0 Etot = 7.3838 EKtot = 5.2186 EPtot = 2.1652 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4986 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6638 EAMBER (non-restraint) = -0.4986 ------------------------------------------------------------------------------ NSTEP = 1643 TIME(PS) = 1.643 TEMP(K) = 882.67 PRESS = 0.0 Etot = 7.4273 EKtot = 5.2621 EPtot = 2.1651 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6638 EAMBER (non-restraint) = -0.4987 ------------------------------------------------------------------------------ NSTEP = 1644 TIME(PS) = 1.644 TEMP(K) = 864.48 PRESS = 0.0 Etot = 7.3188 EKtot = 5.1537 EPtot = 2.1651 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6638 EAMBER (non-restraint) = -0.4987 ------------------------------------------------------------------------------ NSTEP = 1645 TIME(PS) = 1.645 TEMP(K) = 840.78 PRESS = 0.0 Etot = 7.1775 EKtot = 5.0124 EPtot = 2.1651 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6638 EAMBER (non-restraint) = -0.4987 ------------------------------------------------------------------------------ NSTEP = 1646 TIME(PS) = 1.646 TEMP(K) = 845.34 PRESS = 0.0 Etot = 7.2047 EKtot = 5.0396 EPtot = 2.1651 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4988 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6639 EAMBER (non-restraint) = -0.4988 ------------------------------------------------------------------------------ NSTEP = 1647 TIME(PS) = 1.647 TEMP(K) = 871.92 PRESS = 0.0 Etot = 7.3635 EKtot = 5.1980 EPtot = 2.1655 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4988 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6643 EAMBER (non-restraint) = -0.4988 ------------------------------------------------------------------------------ NSTEP = 1648 TIME(PS) = 1.648 TEMP(K) = 908.17 PRESS = 0.0 Etot = 7.5801 EKtot = 5.4141 EPtot = 2.1660 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6649 EAMBER (non-restraint) = -0.4989 ------------------------------------------------------------------------------ NSTEP = 1649 TIME(PS) = 1.649 TEMP(K) = 920.72 PRESS = 0.0 Etot = 7.6555 EKtot = 5.4889 EPtot = 2.1665 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6654 EAMBER (non-restraint) = -0.4989 ------------------------------------------------------------------------------ NSTEP = 1650 TIME(PS) = 1.650 TEMP(K) = 959.71 PRESS = 0.0 Etot = 7.8881 EKtot = 5.7214 EPtot = 2.1667 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4990 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6657 EAMBER (non-restraint) = -0.4990 ------------------------------------------------------------------------------ NSTEP = 1651 TIME(PS) = 1.651 TEMP(K) = 997.89 PRESS = 0.0 Etot = 8.1158 EKtot = 5.9490 EPtot = 2.1668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4990 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6658 EAMBER (non-restraint) = -0.4990 ------------------------------------------------------------------------------ NSTEP = 1652 TIME(PS) = 1.652 TEMP(K) = 998.52 PRESS = 0.0 Etot = 8.1194 EKtot = 5.9528 EPtot = 2.1666 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4991 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6657 EAMBER (non-restraint) = -0.4991 ------------------------------------------------------------------------------ NSTEP = 1653 TIME(PS) = 1.653 TEMP(K) = 1013.47 PRESS = 0.0 Etot = 8.2078 EKtot = 6.0419 EPtot = 2.1659 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4991 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6651 EAMBER (non-restraint) = -0.4991 ------------------------------------------------------------------------------ NSTEP = 1654 TIME(PS) = 1.654 TEMP(K) = 1014.06 PRESS = 0.0 Etot = 8.2111 EKtot = 6.0454 EPtot = 2.1657 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6649 EAMBER (non-restraint) = -0.4992 ------------------------------------------------------------------------------ NSTEP = 1655 TIME(PS) = 1.655 TEMP(K) = 986.94 PRESS = 0.0 Etot = 8.0491 EKtot = 5.8837 EPtot = 2.1654 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6647 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 1656 TIME(PS) = 1.656 TEMP(K) = 986.44 PRESS = 0.0 Etot = 8.0457 EKtot = 5.8807 EPtot = 2.1650 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6643 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 1657 TIME(PS) = 1.657 TEMP(K) = 1023.70 PRESS = 0.0 Etot = 8.2676 EKtot = 6.1029 EPtot = 2.1647 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6641 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 1658 TIME(PS) = 1.658 TEMP(K) = 1037.52 PRESS = 0.0 Etot = 8.3495 EKtot = 6.1853 EPtot = 2.1642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6637 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 1659 TIME(PS) = 1.659 TEMP(K) = 1019.65 PRESS = 0.0 Etot = 8.2425 EKtot = 6.0787 EPtot = 2.1638 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6633 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 1660 TIME(PS) = 1.660 TEMP(K) = 977.94 PRESS = 0.0 Etot = 7.9934 EKtot = 5.8301 EPtot = 2.1634 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6629 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 1661 TIME(PS) = 1.661 TEMP(K) = 932.41 PRESS = 0.0 Etot = 7.7219 EKtot = 5.5586 EPtot = 2.1632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6629 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 1662 TIME(PS) = 1.662 TEMP(K) = 901.50 PRESS = 0.0 Etot = 7.5376 EKtot = 5.3744 EPtot = 2.1632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6628 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 1663 TIME(PS) = 1.663 TEMP(K) = 875.45 PRESS = 0.0 Etot = 7.3826 EKtot = 5.2191 EPtot = 2.1635 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6632 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 1664 TIME(PS) = 1.664 TEMP(K) = 866.37 PRESS = 0.0 Etot = 7.3287 EKtot = 5.1649 EPtot = 2.1638 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6635 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 1665 TIME(PS) = 1.665 TEMP(K) = 870.51 PRESS = 0.0 Etot = 7.3536 EKtot = 5.1896 EPtot = 2.1640 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6637 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 1666 TIME(PS) = 1.666 TEMP(K) = 891.75 PRESS = 0.0 Etot = 7.4803 EKtot = 5.3162 EPtot = 2.1641 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6639 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 1667 TIME(PS) = 1.667 TEMP(K) = 906.67 PRESS = 0.0 Etot = 7.5693 EKtot = 5.4052 EPtot = 2.1642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6640 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 1668 TIME(PS) = 1.668 TEMP(K) = 905.49 PRESS = 0.0 Etot = 7.5623 EKtot = 5.3981 EPtot = 2.1642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6641 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 1669 TIME(PS) = 1.669 TEMP(K) = 901.16 PRESS = 0.0 Etot = 7.5367 EKtot = 5.3723 EPtot = 2.1643 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6642 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 1670 TIME(PS) = 1.670 TEMP(K) = 857.95 PRESS = 0.0 Etot = 7.2794 EKtot = 5.1147 EPtot = 2.1646 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6645 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 1671 TIME(PS) = 1.671 TEMP(K) = 828.25 PRESS = 0.0 Etot = 7.1027 EKtot = 4.9377 EPtot = 2.1650 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6649 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 1672 TIME(PS) = 1.672 TEMP(K) = 825.54 PRESS = 0.0 Etot = 7.0866 EKtot = 4.9215 EPtot = 2.1651 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6650 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 1673 TIME(PS) = 1.673 TEMP(K) = 817.57 PRESS = 0.0 Etot = 7.0391 EKtot = 4.8740 EPtot = 2.1651 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6651 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1674 TIME(PS) = 1.674 TEMP(K) = 827.17 PRESS = 0.0 Etot = 7.0964 EKtot = 4.9312 EPtot = 2.1652 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6651 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1675 TIME(PS) = 1.675 TEMP(K) = 852.81 PRESS = 0.0 Etot = 7.2495 EKtot = 5.0841 EPtot = 2.1654 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6654 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1676 TIME(PS) = 1.676 TEMP(K) = 885.81 PRESS = 0.0 Etot = 7.4465 EKtot = 5.2808 EPtot = 2.1657 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6657 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1677 TIME(PS) = 1.677 TEMP(K) = 904.57 PRESS = 0.0 Etot = 7.5590 EKtot = 5.3927 EPtot = 2.1664 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6664 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1678 TIME(PS) = 1.678 TEMP(K) = 882.65 PRESS = 0.0 Etot = 7.4291 EKtot = 5.2620 EPtot = 2.1671 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6671 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1679 TIME(PS) = 1.679 TEMP(K) = 862.01 PRESS = 0.0 Etot = 7.3070 EKtot = 5.1389 EPtot = 2.1680 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6680 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1680 TIME(PS) = 1.680 TEMP(K) = 859.73 PRESS = 0.0 Etot = 7.2942 EKtot = 5.1253 EPtot = 2.1689 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6689 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1681 TIME(PS) = 1.681 TEMP(K) = 845.04 PRESS = 0.0 Etot = 7.2077 EKtot = 5.0377 EPtot = 2.1699 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6699 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1682 TIME(PS) = 1.682 TEMP(K) = 857.96 PRESS = 0.0 Etot = 7.2859 EKtot = 5.1148 EPtot = 2.1711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6711 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 1683 TIME(PS) = 1.683 TEMP(K) = 881.20 PRESS = 0.0 Etot = 7.4256 EKtot = 5.2533 EPtot = 2.1723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6722 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 1684 TIME(PS) = 1.684 TEMP(K) = 881.67 PRESS = 0.0 Etot = 7.4296 EKtot = 5.2562 EPtot = 2.1734 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6733 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 1685 TIME(PS) = 1.685 TEMP(K) = 880.73 PRESS = 0.0 Etot = 7.4248 EKtot = 5.2506 EPtot = 2.1743 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6742 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 1686 TIME(PS) = 1.686 TEMP(K) = 883.39 PRESS = 0.0 Etot = 7.4416 EKtot = 5.2664 EPtot = 2.1752 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6750 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 1687 TIME(PS) = 1.687 TEMP(K) = 911.94 PRESS = 0.0 Etot = 7.6129 EKtot = 5.4366 EPtot = 2.1763 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6761 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 1688 TIME(PS) = 1.688 TEMP(K) = 936.22 PRESS = 0.0 Etot = 7.7589 EKtot = 5.5813 EPtot = 2.1775 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6773 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 1689 TIME(PS) = 1.689 TEMP(K) = 938.49 PRESS = 0.0 Etot = 7.7738 EKtot = 5.5949 EPtot = 2.1789 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6786 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 1690 TIME(PS) = 1.690 TEMP(K) = 929.04 PRESS = 0.0 Etot = 7.7186 EKtot = 5.5385 EPtot = 2.1801 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6798 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 1691 TIME(PS) = 1.691 TEMP(K) = 924.21 PRESS = 0.0 Etot = 7.6912 EKtot = 5.5098 EPtot = 2.1814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6810 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 1692 TIME(PS) = 1.692 TEMP(K) = 911.80 PRESS = 0.0 Etot = 7.6182 EKtot = 5.4358 EPtot = 2.1825 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6820 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 1693 TIME(PS) = 1.693 TEMP(K) = 879.93 PRESS = 0.0 Etot = 7.4293 EKtot = 5.2458 EPtot = 2.1836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6830 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 1694 TIME(PS) = 1.694 TEMP(K) = 874.10 PRESS = 0.0 Etot = 7.3957 EKtot = 5.2110 EPtot = 2.1847 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6840 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 1695 TIME(PS) = 1.695 TEMP(K) = 880.98 PRESS = 0.0 Etot = 7.4378 EKtot = 5.2520 EPtot = 2.1858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6851 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 1696 TIME(PS) = 1.696 TEMP(K) = 880.08 PRESS = 0.0 Etot = 7.4335 EKtot = 5.2467 EPtot = 2.1869 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6861 EAMBER (non-restraint) = -0.4992 ------------------------------------------------------------------------------ NSTEP = 1697 TIME(PS) = 1.697 TEMP(K) = 868.68 PRESS = 0.0 Etot = 7.3667 EKtot = 5.1787 EPtot = 2.1880 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4991 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6871 EAMBER (non-restraint) = -0.4991 ------------------------------------------------------------------------------ NSTEP = 1698 TIME(PS) = 1.698 TEMP(K) = 847.69 PRESS = 0.0 Etot = 7.2428 EKtot = 5.0536 EPtot = 2.1892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4990 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6882 EAMBER (non-restraint) = -0.4990 ------------------------------------------------------------------------------ NSTEP = 1699 TIME(PS) = 1.699 TEMP(K) = 843.84 PRESS = 0.0 Etot = 7.2212 EKtot = 5.0306 EPtot = 2.1906 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6895 EAMBER (non-restraint) = -0.4989 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 1.700 TEMP(K) = 831.07 PRESS = 0.0 Etot = 7.1466 EKtot = 4.9545 EPtot = 2.1921 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4988 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6909 EAMBER (non-restraint) = -0.4988 ------------------------------------------------------------------------------ NSTEP = 1701 TIME(PS) = 1.701 TEMP(K) = 807.41 PRESS = 0.0 Etot = 7.0069 EKtot = 4.8134 EPtot = 2.1935 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6922 EAMBER (non-restraint) = -0.4987 ------------------------------------------------------------------------------ NSTEP = 1702 TIME(PS) = 1.702 TEMP(K) = 787.87 PRESS = 0.0 Etot = 6.8919 EKtot = 4.6969 EPtot = 2.1950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4986 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6936 EAMBER (non-restraint) = -0.4986 ------------------------------------------------------------------------------ NSTEP = 1703 TIME(PS) = 1.703 TEMP(K) = 779.44 PRESS = 0.0 Etot = 6.8431 EKtot = 4.6467 EPtot = 2.1964 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4985 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6949 EAMBER (non-restraint) = -0.4985 ------------------------------------------------------------------------------ NSTEP = 1704 TIME(PS) = 1.704 TEMP(K) = 776.97 PRESS = 0.0 Etot = 6.8301 EKtot = 4.6320 EPtot = 2.1981 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4984 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6965 EAMBER (non-restraint) = -0.4984 ------------------------------------------------------------------------------ NSTEP = 1705 TIME(PS) = 1.705 TEMP(K) = 789.59 PRESS = 0.0 Etot = 6.9069 EKtot = 4.7072 EPtot = 2.1997 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4983 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6979 EAMBER (non-restraint) = -0.4983 ------------------------------------------------------------------------------ NSTEP = 1706 TIME(PS) = 1.706 TEMP(K) = 815.68 PRESS = 0.0 Etot = 7.0642 EKtot = 4.8627 EPtot = 2.2014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4981 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6996 EAMBER (non-restraint) = -0.4981 ------------------------------------------------------------------------------ NSTEP = 1707 TIME(PS) = 1.707 TEMP(K) = 825.38 PRESS = 0.0 Etot = 7.1236 EKtot = 4.9206 EPtot = 2.2030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4980 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7010 EAMBER (non-restraint) = -0.4980 ------------------------------------------------------------------------------ NSTEP = 1708 TIME(PS) = 1.708 TEMP(K) = 831.61 PRESS = 0.0 Etot = 7.1625 EKtot = 4.9577 EPtot = 2.2048 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7026 EAMBER (non-restraint) = -0.4979 ------------------------------------------------------------------------------ NSTEP = 1709 TIME(PS) = 1.709 TEMP(K) = 841.61 PRESS = 0.0 Etot = 7.2237 EKtot = 5.0173 EPtot = 2.2064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4977 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7041 EAMBER (non-restraint) = -0.4977 ------------------------------------------------------------------------------ NSTEP = 1710 TIME(PS) = 1.710 TEMP(K) = 839.15 PRESS = 0.0 Etot = 7.2107 EKtot = 5.0027 EPtot = 2.2080 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4976 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7056 EAMBER (non-restraint) = -0.4976 ------------------------------------------------------------------------------ NSTEP = 1711 TIME(PS) = 1.711 TEMP(K) = 816.50 PRESS = 0.0 Etot = 7.0772 EKtot = 4.8676 EPtot = 2.2096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4974 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7070 EAMBER (non-restraint) = -0.4974 ------------------------------------------------------------------------------ NSTEP = 1712 TIME(PS) = 1.712 TEMP(K) = 811.11 PRESS = 0.0 Etot = 7.0466 EKtot = 4.8355 EPtot = 2.2111 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7083 EAMBER (non-restraint) = -0.4972 ------------------------------------------------------------------------------ NSTEP = 1713 TIME(PS) = 1.713 TEMP(K) = 817.08 PRESS = 0.0 Etot = 7.0836 EKtot = 4.8711 EPtot = 2.2126 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7096 EAMBER (non-restraint) = -0.4971 ------------------------------------------------------------------------------ NSTEP = 1714 TIME(PS) = 1.714 TEMP(K) = 842.15 PRESS = 0.0 Etot = 7.2347 EKtot = 5.0206 EPtot = 2.2142 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7110 EAMBER (non-restraint) = -0.4969 ------------------------------------------------------------------------------ NSTEP = 1715 TIME(PS) = 1.715 TEMP(K) = 885.96 PRESS = 0.0 Etot = 7.4972 EKtot = 5.2817 EPtot = 2.2155 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7122 EAMBER (non-restraint) = -0.4967 ------------------------------------------------------------------------------ NSTEP = 1716 TIME(PS) = 1.716 TEMP(K) = 893.94 PRESS = 0.0 Etot = 7.5467 EKtot = 5.3293 EPtot = 2.2173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4965 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7139 EAMBER (non-restraint) = -0.4965 ------------------------------------------------------------------------------ NSTEP = 1717 TIME(PS) = 1.717 TEMP(K) = 882.85 PRESS = 0.0 Etot = 7.4824 EKtot = 5.2632 EPtot = 2.2193 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4963 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7156 EAMBER (non-restraint) = -0.4963 ------------------------------------------------------------------------------ NSTEP = 1718 TIME(PS) = 1.718 TEMP(K) = 875.36 PRESS = 0.0 Etot = 7.4397 EKtot = 5.2185 EPtot = 2.2212 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4962 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7173 EAMBER (non-restraint) = -0.4962 ------------------------------------------------------------------------------ NSTEP = 1719 TIME(PS) = 1.719 TEMP(K) = 871.24 PRESS = 0.0 Etot = 7.4171 EKtot = 5.1940 EPtot = 2.2232 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4960 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7191 EAMBER (non-restraint) = -0.4960 ------------------------------------------------------------------------------ NSTEP = 1720 TIME(PS) = 1.720 TEMP(K) = 911.83 PRESS = 0.0 Etot = 7.6609 EKtot = 5.4359 EPtot = 2.2250 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4958 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7208 EAMBER (non-restraint) = -0.4958 ------------------------------------------------------------------------------ NSTEP = 1721 TIME(PS) = 1.721 TEMP(K) = 923.98 PRESS = 0.0 Etot = 7.7354 EKtot = 5.5084 EPtot = 2.2270 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4956 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7227 EAMBER (non-restraint) = -0.4956 ------------------------------------------------------------------------------ NSTEP = 1722 TIME(PS) = 1.722 TEMP(K) = 876.98 PRESS = 0.0 Etot = 7.4572 EKtot = 5.2282 EPtot = 2.2290 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4955 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7245 EAMBER (non-restraint) = -0.4955 ------------------------------------------------------------------------------ NSTEP = 1723 TIME(PS) = 1.723 TEMP(K) = 852.65 PRESS = 0.0 Etot = 7.3140 EKtot = 5.0831 EPtot = 2.2309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4953 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7262 EAMBER (non-restraint) = -0.4953 ------------------------------------------------------------------------------ NSTEP = 1724 TIME(PS) = 1.724 TEMP(K) = 848.16 PRESS = 0.0 Etot = 7.2894 EKtot = 5.0564 EPtot = 2.2330 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4950 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7281 EAMBER (non-restraint) = -0.4950 ------------------------------------------------------------------------------ NSTEP = 1725 TIME(PS) = 1.725 TEMP(K) = 850.62 PRESS = 0.0 Etot = 7.3062 EKtot = 5.0710 EPtot = 2.2352 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4948 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7301 EAMBER (non-restraint) = -0.4948 ------------------------------------------------------------------------------ NSTEP = 1726 TIME(PS) = 1.726 TEMP(K) = 865.95 PRESS = 0.0 Etot = 7.3994 EKtot = 5.1624 EPtot = 2.2370 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4946 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7316 EAMBER (non-restraint) = -0.4946 ------------------------------------------------------------------------------ NSTEP = 1727 TIME(PS) = 1.727 TEMP(K) = 891.16 PRESS = 0.0 Etot = 7.5514 EKtot = 5.3127 EPtot = 2.2387 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4943 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7330 EAMBER (non-restraint) = -0.4943 ------------------------------------------------------------------------------ NSTEP = 1728 TIME(PS) = 1.728 TEMP(K) = 919.26 PRESS = 0.0 Etot = 7.7204 EKtot = 5.4802 EPtot = 2.2402 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4941 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7342 EAMBER (non-restraint) = -0.4941 ------------------------------------------------------------------------------ NSTEP = 1729 TIME(PS) = 1.729 TEMP(K) = 935.26 PRESS = 0.0 Etot = 7.8172 EKtot = 5.5757 EPtot = 2.2415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4938 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7353 EAMBER (non-restraint) = -0.4938 ------------------------------------------------------------------------------ NSTEP = 1730 TIME(PS) = 1.730 TEMP(K) = 931.51 PRESS = 0.0 Etot = 7.7962 EKtot = 5.5533 EPtot = 2.2429 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4934 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7364 EAMBER (non-restraint) = -0.4934 ------------------------------------------------------------------------------ NSTEP = 1731 TIME(PS) = 1.731 TEMP(K) = 925.01 PRESS = 0.0 Etot = 7.7590 EKtot = 5.5145 EPtot = 2.2444 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7376 EAMBER (non-restraint) = -0.4931 ------------------------------------------------------------------------------ NSTEP = 1732 TIME(PS) = 1.732 TEMP(K) = 934.92 PRESS = 0.0 Etot = 7.8197 EKtot = 5.5736 EPtot = 2.2460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4928 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7389 EAMBER (non-restraint) = -0.4928 ------------------------------------------------------------------------------ NSTEP = 1733 TIME(PS) = 1.733 TEMP(K) = 964.41 PRESS = 0.0 Etot = 7.9970 EKtot = 5.7494 EPtot = 2.2476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4925 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7401 EAMBER (non-restraint) = -0.4925 ------------------------------------------------------------------------------ NSTEP = 1734 TIME(PS) = 1.734 TEMP(K) = 998.49 PRESS = 0.0 Etot = 8.2017 EKtot = 5.9525 EPtot = 2.2492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4922 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7413 EAMBER (non-restraint) = -0.4922 ------------------------------------------------------------------------------ NSTEP = 1735 TIME(PS) = 1.735 TEMP(K) = 1025.64 PRESS = 0.0 Etot = 8.3650 EKtot = 6.1144 EPtot = 2.2506 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4918 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7424 EAMBER (non-restraint) = -0.4918 ------------------------------------------------------------------------------ NSTEP = 1736 TIME(PS) = 1.736 TEMP(K) = 1023.37 PRESS = 0.0 Etot = 8.3529 EKtot = 6.1009 EPtot = 2.2520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4915 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7434 EAMBER (non-restraint) = -0.4915 ------------------------------------------------------------------------------ NSTEP = 1737 TIME(PS) = 1.737 TEMP(K) = 987.29 PRESS = 0.0 Etot = 8.1393 EKtot = 5.8858 EPtot = 2.2535 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4911 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7445 EAMBER (non-restraint) = -0.4911 ------------------------------------------------------------------------------ NSTEP = 1738 TIME(PS) = 1.738 TEMP(K) = 973.62 PRESS = 0.0 Etot = 8.0591 EKtot = 5.8043 EPtot = 2.2548 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4907 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7455 EAMBER (non-restraint) = -0.4907 ------------------------------------------------------------------------------ NSTEP = 1739 TIME(PS) = 1.739 TEMP(K) = 989.94 PRESS = 0.0 Etot = 8.1578 EKtot = 5.9016 EPtot = 2.2562 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4903 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7466 EAMBER (non-restraint) = -0.4903 ------------------------------------------------------------------------------ NSTEP = 1740 TIME(PS) = 1.740 TEMP(K) = 1011.41 PRESS = 0.0 Etot = 8.2872 EKtot = 6.0296 EPtot = 2.2576 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4900 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7476 EAMBER (non-restraint) = -0.4900 ------------------------------------------------------------------------------ NSTEP = 1741 TIME(PS) = 1.741 TEMP(K) = 1034.12 PRESS = 0.0 Etot = 8.4241 EKtot = 6.1650 EPtot = 2.2592 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4896 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7487 EAMBER (non-restraint) = -0.4896 ------------------------------------------------------------------------------ NSTEP = 1742 TIME(PS) = 1.742 TEMP(K) = 1049.69 PRESS = 0.0 Etot = 8.5184 EKtot = 6.2578 EPtot = 2.2606 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4892 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7497 EAMBER (non-restraint) = -0.4892 ------------------------------------------------------------------------------ NSTEP = 1743 TIME(PS) = 1.743 TEMP(K) = 1041.43 PRESS = 0.0 Etot = 8.4706 EKtot = 6.2086 EPtot = 2.2620 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4888 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7507 EAMBER (non-restraint) = -0.4888 ------------------------------------------------------------------------------ NSTEP = 1744 TIME(PS) = 1.744 TEMP(K) = 1025.86 PRESS = 0.0 Etot = 8.3789 EKtot = 6.1157 EPtot = 2.2632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4883 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7515 EAMBER (non-restraint) = -0.4883 ------------------------------------------------------------------------------ NSTEP = 1745 TIME(PS) = 1.745 TEMP(K) = 1035.48 PRESS = 0.0 Etot = 8.4375 EKtot = 6.1731 EPtot = 2.2644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4879 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7523 EAMBER (non-restraint) = -0.4879 ------------------------------------------------------------------------------ NSTEP = 1746 TIME(PS) = 1.746 TEMP(K) = 1041.93 PRESS = 0.0 Etot = 8.4771 EKtot = 6.2116 EPtot = 2.2656 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4874 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7530 EAMBER (non-restraint) = -0.4874 ------------------------------------------------------------------------------ NSTEP = 1747 TIME(PS) = 1.747 TEMP(K) = 1024.07 PRESS = 0.0 Etot = 8.3714 EKtot = 6.1051 EPtot = 2.2664 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4870 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7533 EAMBER (non-restraint) = -0.4870 ------------------------------------------------------------------------------ NSTEP = 1748 TIME(PS) = 1.748 TEMP(K) = 1010.58 PRESS = 0.0 Etot = 8.2920 EKtot = 6.0246 EPtot = 2.2674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4865 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7539 EAMBER (non-restraint) = -0.4865 ------------------------------------------------------------------------------ NSTEP = 1749 TIME(PS) = 1.749 TEMP(K) = 1002.51 PRESS = 0.0 Etot = 8.2451 EKtot = 5.9766 EPtot = 2.2685 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4861 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7546 EAMBER (non-restraint) = -0.4861 ------------------------------------------------------------------------------ NSTEP = 1750 TIME(PS) = 1.750 TEMP(K) = 1013.67 PRESS = 0.0 Etot = 8.3126 EKtot = 6.0431 EPtot = 2.2695 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4856 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7551 EAMBER (non-restraint) = -0.4856 ------------------------------------------------------------------------------ NSTEP = 1751 TIME(PS) = 1.751 TEMP(K) = 1027.85 PRESS = 0.0 Etot = 8.3981 EKtot = 6.1276 EPtot = 2.2705 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4851 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7555 EAMBER (non-restraint) = -0.4851 ------------------------------------------------------------------------------ NSTEP = 1752 TIME(PS) = 1.752 TEMP(K) = 1045.12 PRESS = 0.0 Etot = 8.5019 EKtot = 6.2306 EPtot = 2.2714 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4846 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7559 EAMBER (non-restraint) = -0.4846 ------------------------------------------------------------------------------ NSTEP = 1753 TIME(PS) = 1.753 TEMP(K) = 1047.46 PRESS = 0.0 Etot = 8.5168 EKtot = 6.2445 EPtot = 2.2723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4840 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7563 EAMBER (non-restraint) = -0.4840 ------------------------------------------------------------------------------ NSTEP = 1754 TIME(PS) = 1.754 TEMP(K) = 1028.08 PRESS = 0.0 Etot = 8.4024 EKtot = 6.1290 EPtot = 2.2734 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4835 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7569 EAMBER (non-restraint) = -0.4835 ------------------------------------------------------------------------------ NSTEP = 1755 TIME(PS) = 1.755 TEMP(K) = 1007.65 PRESS = 0.0 Etot = 8.2813 EKtot = 6.0072 EPtot = 2.2741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4829 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7570 EAMBER (non-restraint) = -0.4829 ------------------------------------------------------------------------------ NSTEP = 1756 TIME(PS) = 1.756 TEMP(K) = 990.86 PRESS = 0.0 Etot = 8.1817 EKtot = 5.9071 EPtot = 2.2746 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4823 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7569 EAMBER (non-restraint) = -0.4823 ------------------------------------------------------------------------------ NSTEP = 1757 TIME(PS) = 1.757 TEMP(K) = 1005.01 PRESS = 0.0 Etot = 8.2665 EKtot = 5.9914 EPtot = 2.2750 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4817 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7568 EAMBER (non-restraint) = -0.4817 ------------------------------------------------------------------------------ NSTEP = 1758 TIME(PS) = 1.758 TEMP(K) = 1007.29 PRESS = 0.0 Etot = 8.2806 EKtot = 6.0051 EPtot = 2.2756 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7567 EAMBER (non-restraint) = -0.4811 ------------------------------------------------------------------------------ NSTEP = 1759 TIME(PS) = 1.759 TEMP(K) = 1018.49 PRESS = 0.0 Etot = 8.3480 EKtot = 6.0718 EPtot = 2.2762 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4805 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7567 EAMBER (non-restraint) = -0.4805 ------------------------------------------------------------------------------ NSTEP = 1760 TIME(PS) = 1.760 TEMP(K) = 1043.29 PRESS = 0.0 Etot = 8.4966 EKtot = 6.2197 EPtot = 2.2770 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4799 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7569 EAMBER (non-restraint) = -0.4799 ------------------------------------------------------------------------------ NSTEP = 1761 TIME(PS) = 1.761 TEMP(K) = 1051.66 PRESS = 0.0 Etot = 8.5472 EKtot = 6.2696 EPtot = 2.2777 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7569 EAMBER (non-restraint) = -0.4793 ------------------------------------------------------------------------------ NSTEP = 1762 TIME(PS) = 1.762 TEMP(K) = 1055.67 PRESS = 0.0 Etot = 8.5718 EKtot = 6.2935 EPtot = 2.2783 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4786 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7569 EAMBER (non-restraint) = -0.4786 ------------------------------------------------------------------------------ NSTEP = 1763 TIME(PS) = 1.763 TEMP(K) = 1032.74 PRESS = 0.0 Etot = 8.4356 EKtot = 6.1568 EPtot = 2.2788 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4779 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7567 EAMBER (non-restraint) = -0.4779 ------------------------------------------------------------------------------ NSTEP = 1764 TIME(PS) = 1.764 TEMP(K) = 1002.56 PRESS = 0.0 Etot = 8.2561 EKtot = 5.9769 EPtot = 2.2792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4772 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7564 EAMBER (non-restraint) = -0.4772 ------------------------------------------------------------------------------ NSTEP = 1765 TIME(PS) = 1.765 TEMP(K) = 988.84 PRESS = 0.0 Etot = 8.1748 EKtot = 5.8950 EPtot = 2.2798 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4765 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7563 EAMBER (non-restraint) = -0.4765 ------------------------------------------------------------------------------ NSTEP = 1766 TIME(PS) = 1.766 TEMP(K) = 971.50 PRESS = 0.0 Etot = 8.0720 EKtot = 5.7917 EPtot = 2.2803 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4758 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7561 EAMBER (non-restraint) = -0.4758 ------------------------------------------------------------------------------ NSTEP = 1767 TIME(PS) = 1.767 TEMP(K) = 978.59 PRESS = 0.0 Etot = 8.1148 EKtot = 5.8339 EPtot = 2.2809 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4751 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7560 EAMBER (non-restraint) = -0.4751 ------------------------------------------------------------------------------ NSTEP = 1768 TIME(PS) = 1.768 TEMP(K) = 993.24 PRESS = 0.0 Etot = 8.2027 EKtot = 5.9213 EPtot = 2.2814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7558 EAMBER (non-restraint) = -0.4743 ------------------------------------------------------------------------------ NSTEP = 1769 TIME(PS) = 1.769 TEMP(K) = 988.07 PRESS = 0.0 Etot = 8.1725 EKtot = 5.8905 EPtot = 2.2820 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4736 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7556 EAMBER (non-restraint) = -0.4736 ------------------------------------------------------------------------------ NSTEP = 1770 TIME(PS) = 1.770 TEMP(K) = 995.38 PRESS = 0.0 Etot = 8.2167 EKtot = 5.9340 EPtot = 2.2826 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4729 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7555 EAMBER (non-restraint) = -0.4729 ------------------------------------------------------------------------------ NSTEP = 1771 TIME(PS) = 1.771 TEMP(K) = 1029.02 PRESS = 0.0 Etot = 8.4177 EKtot = 6.1346 EPtot = 2.2832 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4721 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7553 EAMBER (non-restraint) = -0.4721 ------------------------------------------------------------------------------ NSTEP = 1772 TIME(PS) = 1.772 TEMP(K) = 1043.91 PRESS = 0.0 Etot = 8.5070 EKtot = 6.2233 EPtot = 2.2837 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7550 EAMBER (non-restraint) = -0.4713 ------------------------------------------------------------------------------ NSTEP = 1773 TIME(PS) = 1.773 TEMP(K) = 1013.39 PRESS = 0.0 Etot = 8.3254 EKtot = 6.0414 EPtot = 2.2840 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7546 EAMBER (non-restraint) = -0.4706 ------------------------------------------------------------------------------ NSTEP = 1774 TIME(PS) = 1.774 TEMP(K) = 965.42 PRESS = 0.0 Etot = 8.0399 EKtot = 5.7554 EPtot = 2.2845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4698 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7543 EAMBER (non-restraint) = -0.4698 ------------------------------------------------------------------------------ NSTEP = 1775 TIME(PS) = 1.775 TEMP(K) = 936.61 PRESS = 0.0 Etot = 7.8686 EKtot = 5.5837 EPtot = 2.2849 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7540 EAMBER (non-restraint) = -0.4691 ------------------------------------------------------------------------------ NSTEP = 1776 TIME(PS) = 1.776 TEMP(K) = 951.74 PRESS = 0.0 Etot = 7.9594 EKtot = 5.6739 EPtot = 2.2855 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4683 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7538 EAMBER (non-restraint) = -0.4683 ------------------------------------------------------------------------------ NSTEP = 1777 TIME(PS) = 1.777 TEMP(K) = 959.26 PRESS = 0.0 Etot = 8.0049 EKtot = 5.7187 EPtot = 2.2862 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4676 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7537 EAMBER (non-restraint) = -0.4676 ------------------------------------------------------------------------------ NSTEP = 1778 TIME(PS) = 1.778 TEMP(K) = 942.63 PRESS = 0.0 Etot = 7.9064 EKtot = 5.6196 EPtot = 2.2869 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4668 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7537 EAMBER (non-restraint) = -0.4668 ------------------------------------------------------------------------------ NSTEP = 1779 TIME(PS) = 1.779 TEMP(K) = 941.88 PRESS = 0.0 Etot = 7.9028 EKtot = 5.6151 EPtot = 2.2877 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4661 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7537 EAMBER (non-restraint) = -0.4661 ------------------------------------------------------------------------------ NSTEP = 1780 TIME(PS) = 1.780 TEMP(K) = 955.70 PRESS = 0.0 Etot = 7.9859 EKtot = 5.6975 EPtot = 2.2884 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4653 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7537 EAMBER (non-restraint) = -0.4653 ------------------------------------------------------------------------------ NSTEP = 1781 TIME(PS) = 1.781 TEMP(K) = 972.21 PRESS = 0.0 Etot = 8.0847 EKtot = 5.7959 EPtot = 2.2888 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4645 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7533 EAMBER (non-restraint) = -0.4645 ------------------------------------------------------------------------------ NSTEP = 1782 TIME(PS) = 1.782 TEMP(K) = 964.42 PRESS = 0.0 Etot = 8.0385 EKtot = 5.7495 EPtot = 2.2891 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4636 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7527 EAMBER (non-restraint) = -0.4636 ------------------------------------------------------------------------------ NSTEP = 1783 TIME(PS) = 1.783 TEMP(K) = 941.79 PRESS = 0.0 Etot = 7.9037 EKtot = 5.6146 EPtot = 2.2892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4628 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7520 EAMBER (non-restraint) = -0.4628 ------------------------------------------------------------------------------ NSTEP = 1784 TIME(PS) = 1.784 TEMP(K) = 922.64 PRESS = 0.0 Etot = 7.7896 EKtot = 5.5004 EPtot = 2.2892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4620 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7512 EAMBER (non-restraint) = -0.4620 ------------------------------------------------------------------------------ NSTEP = 1785 TIME(PS) = 1.785 TEMP(K) = 919.75 PRESS = 0.0 Etot = 7.7724 EKtot = 5.4831 EPtot = 2.2893 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4612 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7505 EAMBER (non-restraint) = -0.4612 ------------------------------------------------------------------------------ NSTEP = 1786 TIME(PS) = 1.786 TEMP(K) = 939.01 PRESS = 0.0 Etot = 7.8873 EKtot = 5.5980 EPtot = 2.2893 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4604 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7497 EAMBER (non-restraint) = -0.4604 ------------------------------------------------------------------------------ NSTEP = 1787 TIME(PS) = 1.787 TEMP(K) = 946.87 PRESS = 0.0 Etot = 7.9343 EKtot = 5.6448 EPtot = 2.2894 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4595 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7490 EAMBER (non-restraint) = -0.4595 ------------------------------------------------------------------------------ NSTEP = 1788 TIME(PS) = 1.788 TEMP(K) = 956.83 PRESS = 0.0 Etot = 7.9938 EKtot = 5.7042 EPtot = 2.2897 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4587 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7483 EAMBER (non-restraint) = -0.4587 ------------------------------------------------------------------------------ NSTEP = 1789 TIME(PS) = 1.789 TEMP(K) = 975.82 PRESS = 0.0 Etot = 8.1073 EKtot = 5.8174 EPtot = 2.2899 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4578 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7477 EAMBER (non-restraint) = -0.4578 ------------------------------------------------------------------------------ NSTEP = 1790 TIME(PS) = 1.790 TEMP(K) = 995.59 PRESS = 0.0 Etot = 8.2256 EKtot = 5.9353 EPtot = 2.2903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4569 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7472 EAMBER (non-restraint) = -0.4569 ------------------------------------------------------------------------------ NSTEP = 1791 TIME(PS) = 1.791 TEMP(K) = 1020.34 PRESS = 0.0 Etot = 8.3735 EKtot = 6.0828 EPtot = 2.2906 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4560 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7467 EAMBER (non-restraint) = -0.4560 ------------------------------------------------------------------------------ NSTEP = 1792 TIME(PS) = 1.792 TEMP(K) = 1030.42 PRESS = 0.0 Etot = 8.4335 EKtot = 6.1429 EPtot = 2.2906 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4551 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7456 EAMBER (non-restraint) = -0.4551 ------------------------------------------------------------------------------ NSTEP = 1793 TIME(PS) = 1.793 TEMP(K) = 1030.84 PRESS = 0.0 Etot = 8.4360 EKtot = 6.1454 EPtot = 2.2906 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4541 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7448 EAMBER (non-restraint) = -0.4541 ------------------------------------------------------------------------------ NSTEP = 1794 TIME(PS) = 1.794 TEMP(K) = 1029.54 PRESS = 0.0 Etot = 8.4288 EKtot = 6.1377 EPtot = 2.2911 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4532 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7443 EAMBER (non-restraint) = -0.4532 ------------------------------------------------------------------------------ NSTEP = 1795 TIME(PS) = 1.795 TEMP(K) = 1021.59 PRESS = 0.0 Etot = 8.3820 EKtot = 6.0903 EPtot = 2.2917 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4523 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7440 EAMBER (non-restraint) = -0.4523 ------------------------------------------------------------------------------ NSTEP = 1796 TIME(PS) = 1.796 TEMP(K) = 1013.84 PRESS = 0.0 Etot = 8.3364 EKtot = 6.0441 EPtot = 2.2923 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4514 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7437 EAMBER (non-restraint) = -0.4514 ------------------------------------------------------------------------------ NSTEP = 1797 TIME(PS) = 1.797 TEMP(K) = 991.28 PRESS = 0.0 Etot = 8.2022 EKtot = 5.9096 EPtot = 2.2926 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4505 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7430 EAMBER (non-restraint) = -0.4505 ------------------------------------------------------------------------------ NSTEP = 1798 TIME(PS) = 1.798 TEMP(K) = 985.45 PRESS = 0.0 Etot = 8.1675 EKtot = 5.8748 EPtot = 2.2927 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4496 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7422 EAMBER (non-restraint) = -0.4496 ------------------------------------------------------------------------------ NSTEP = 1799 TIME(PS) = 1.799 TEMP(K) = 983.36 PRESS = 0.0 Etot = 8.1553 EKtot = 5.8624 EPtot = 2.2929 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4487 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7416 EAMBER (non-restraint) = -0.4487 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) = 982.73 PRESS = 0.0 Etot = 8.1517 EKtot = 5.8586 EPtot = 2.2931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7408 EAMBER (non-restraint) = -0.4478 ------------------------------------------------------------------------------ NSTEP = 1801 TIME(PS) = 1.801 TEMP(K) = 977.78 PRESS = 0.0 Etot = 8.1224 EKtot = 5.8291 EPtot = 2.2933 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4468 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7401 EAMBER (non-restraint) = -0.4468 ------------------------------------------------------------------------------ NSTEP = 1802 TIME(PS) = 1.802 TEMP(K) = 968.32 PRESS = 0.0 Etot = 8.0660 EKtot = 5.7727 EPtot = 2.2933 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4459 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7392 EAMBER (non-restraint) = -0.4459 ------------------------------------------------------------------------------ NSTEP = 1803 TIME(PS) = 1.803 TEMP(K) = 992.55 PRESS = 0.0 Etot = 8.2104 EKtot = 5.9172 EPtot = 2.2932 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4450 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7382 EAMBER (non-restraint) = -0.4450 ------------------------------------------------------------------------------ NSTEP = 1804 TIME(PS) = 1.804 TEMP(K) = 1027.22 PRESS = 0.0 Etot = 8.4172 EKtot = 6.1239 EPtot = 2.2933 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4440 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7373 EAMBER (non-restraint) = -0.4440 ------------------------------------------------------------------------------ NSTEP = 1805 TIME(PS) = 1.805 TEMP(K) = 1035.35 PRESS = 0.0 Etot = 8.4657 EKtot = 6.1723 EPtot = 2.2934 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7365 EAMBER (non-restraint) = -0.4431 ------------------------------------------------------------------------------ NSTEP = 1806 TIME(PS) = 1.806 TEMP(K) = 1018.86 PRESS = 0.0 Etot = 8.3677 EKtot = 6.0740 EPtot = 2.2936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4421 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7358 EAMBER (non-restraint) = -0.4421 ------------------------------------------------------------------------------ NSTEP = 1807 TIME(PS) = 1.807 TEMP(K) = 1033.19 PRESS = 0.0 Etot = 8.4535 EKtot = 6.1595 EPtot = 2.2940 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7352 EAMBER (non-restraint) = -0.4412 ------------------------------------------------------------------------------ NSTEP = 1808 TIME(PS) = 1.808 TEMP(K) = 1053.62 PRESS = 0.0 Etot = 8.5758 EKtot = 6.2812 EPtot = 2.2946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7349 EAMBER (non-restraint) = -0.4403 ------------------------------------------------------------------------------ NSTEP = 1809 TIME(PS) = 1.809 TEMP(K) = 1047.30 PRESS = 0.0 Etot = 8.5388 EKtot = 6.2435 EPtot = 2.2952 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7346 EAMBER (non-restraint) = -0.4394 ------------------------------------------------------------------------------ NSTEP = 1810 TIME(PS) = 1.810 TEMP(K) = 1026.73 PRESS = 0.0 Etot = 8.4168 EKtot = 6.1209 EPtot = 2.2958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4384 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7343 EAMBER (non-restraint) = -0.4384 ------------------------------------------------------------------------------ NSTEP = 1811 TIME(PS) = 1.811 TEMP(K) = 998.95 PRESS = 0.0 Etot = 8.2516 EKtot = 5.9553 EPtot = 2.2963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7337 EAMBER (non-restraint) = -0.4375 ------------------------------------------------------------------------------ NSTEP = 1812 TIME(PS) = 1.812 TEMP(K) = 1018.44 PRESS = 0.0 Etot = 8.3681 EKtot = 6.0715 EPtot = 2.2965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7331 EAMBER (non-restraint) = -0.4366 ------------------------------------------------------------------------------ NSTEP = 1813 TIME(PS) = 1.813 TEMP(K) = 1048.42 PRESS = 0.0 Etot = 8.5471 EKtot = 6.2503 EPtot = 2.2969 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4356 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7325 EAMBER (non-restraint) = -0.4356 ------------------------------------------------------------------------------ NSTEP = 1814 TIME(PS) = 1.814 TEMP(K) = 1041.98 PRESS = 0.0 Etot = 8.5092 EKtot = 6.2119 EPtot = 2.2974 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7320 EAMBER (non-restraint) = -0.4347 ------------------------------------------------------------------------------ NSTEP = 1815 TIME(PS) = 1.815 TEMP(K) = 1025.58 PRESS = 0.0 Etot = 8.4119 EKtot = 6.1141 EPtot = 2.2978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7315 EAMBER (non-restraint) = -0.4337 ------------------------------------------------------------------------------ NSTEP = 1816 TIME(PS) = 1.816 TEMP(K) = 1014.38 PRESS = 0.0 Etot = 8.3458 EKtot = 6.0473 EPtot = 2.2985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4328 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7313 EAMBER (non-restraint) = -0.4328 ------------------------------------------------------------------------------ NSTEP = 1817 TIME(PS) = 1.817 TEMP(K) = 1011.49 PRESS = 0.0 Etot = 8.3291 EKtot = 6.0301 EPtot = 2.2991 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4319 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7309 EAMBER (non-restraint) = -0.4319 ------------------------------------------------------------------------------ NSTEP = 1818 TIME(PS) = 1.818 TEMP(K) = 1013.52 PRESS = 0.0 Etot = 8.3416 EKtot = 6.0422 EPtot = 2.2994 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4309 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7303 EAMBER (non-restraint) = -0.4309 ------------------------------------------------------------------------------ NSTEP = 1819 TIME(PS) = 1.819 TEMP(K) = 1001.44 PRESS = 0.0 Etot = 8.2703 EKtot = 5.9701 EPtot = 2.3002 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4300 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7302 EAMBER (non-restraint) = -0.4300 ------------------------------------------------------------------------------ NSTEP = 1820 TIME(PS) = 1.820 TEMP(K) = 992.58 PRESS = 0.0 Etot = 8.2184 EKtot = 5.9173 EPtot = 2.3011 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7301 EAMBER (non-restraint) = -0.4291 ------------------------------------------------------------------------------ NSTEP = 1821 TIME(PS) = 1.821 TEMP(K) = 1007.47 PRESS = 0.0 Etot = 8.3079 EKtot = 6.0061 EPtot = 2.3018 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7299 EAMBER (non-restraint) = -0.4281 ------------------------------------------------------------------------------ NSTEP = 1822 TIME(PS) = 1.822 TEMP(K) = 1014.95 PRESS = 0.0 Etot = 8.3532 EKtot = 6.0507 EPtot = 2.3025 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7297 EAMBER (non-restraint) = -0.4271 ------------------------------------------------------------------------------ NSTEP = 1823 TIME(PS) = 1.823 TEMP(K) = 1032.91 PRESS = 0.0 Etot = 8.4606 EKtot = 6.1577 EPtot = 2.3029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4261 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7290 EAMBER (non-restraint) = -0.4261 ------------------------------------------------------------------------------ NSTEP = 1824 TIME(PS) = 1.824 TEMP(K) = 1074.33 PRESS = 0.0 Etot = 8.7079 EKtot = 6.4047 EPtot = 2.3032 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4251 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7283 EAMBER (non-restraint) = -0.4251 ------------------------------------------------------------------------------ NSTEP = 1825 TIME(PS) = 1.825 TEMP(K) = 1104.07 PRESS = 0.0 Etot = 8.8854 EKtot = 6.5820 EPtot = 2.3034 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4241 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7275 EAMBER (non-restraint) = -0.4241 ------------------------------------------------------------------------------ NSTEP = 1826 TIME(PS) = 1.826 TEMP(K) = 1094.59 PRESS = 0.0 Etot = 8.8289 EKtot = 6.5255 EPtot = 2.3034 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4230 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7264 EAMBER (non-restraint) = -0.4230 ------------------------------------------------------------------------------ NSTEP = 1827 TIME(PS) = 1.827 TEMP(K) = 1056.54 PRESS = 0.0 Etot = 8.6020 EKtot = 6.2986 EPtot = 2.3034 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7253 EAMBER (non-restraint) = -0.4219 ------------------------------------------------------------------------------ NSTEP = 1828 TIME(PS) = 1.828 TEMP(K) = 1036.83 PRESS = 0.0 Etot = 8.4845 EKtot = 6.1811 EPtot = 2.3034 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4208 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7242 EAMBER (non-restraint) = -0.4208 ------------------------------------------------------------------------------ NSTEP = 1829 TIME(PS) = 1.829 TEMP(K) = 1027.95 PRESS = 0.0 Etot = 8.4315 EKtot = 6.1282 EPtot = 2.3033 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4197 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7230 EAMBER (non-restraint) = -0.4197 ------------------------------------------------------------------------------ NSTEP = 1830 TIME(PS) = 1.830 TEMP(K) = 1016.12 PRESS = 0.0 Etot = 8.3614 EKtot = 6.0577 EPtot = 2.3037 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4186 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7223 EAMBER (non-restraint) = -0.4186 ------------------------------------------------------------------------------ NSTEP = 1831 TIME(PS) = 1.831 TEMP(K) = 1011.19 PRESS = 0.0 Etot = 8.3324 EKtot = 6.0283 EPtot = 2.3041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4176 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7216 EAMBER (non-restraint) = -0.4176 ------------------------------------------------------------------------------ NSTEP = 1832 TIME(PS) = 1.832 TEMP(K) = 1004.77 PRESS = 0.0 Etot = 8.2942 EKtot = 5.9900 EPtot = 2.3043 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4165 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7207 EAMBER (non-restraint) = -0.4165 ------------------------------------------------------------------------------ NSTEP = 1833 TIME(PS) = 1.833 TEMP(K) = 1013.30 PRESS = 0.0 Etot = 8.3453 EKtot = 6.0408 EPtot = 2.3045 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4154 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7199 EAMBER (non-restraint) = -0.4154 ------------------------------------------------------------------------------ NSTEP = 1834 TIME(PS) = 1.834 TEMP(K) = 996.69 PRESS = 0.0 Etot = 8.2462 EKtot = 5.9419 EPtot = 2.3044 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4143 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7187 EAMBER (non-restraint) = -0.4143 ------------------------------------------------------------------------------ NSTEP = 1835 TIME(PS) = 1.835 TEMP(K) = 963.87 PRESS = 0.0 Etot = 8.0506 EKtot = 5.7462 EPtot = 2.3044 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4133 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7176 EAMBER (non-restraint) = -0.4133 ------------------------------------------------------------------------------ NSTEP = 1836 TIME(PS) = 1.836 TEMP(K) = 962.47 PRESS = 0.0 Etot = 8.0425 EKtot = 5.7378 EPtot = 2.3047 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4122 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7169 EAMBER (non-restraint) = -0.4122 ------------------------------------------------------------------------------ NSTEP = 1837 TIME(PS) = 1.837 TEMP(K) = 959.89 PRESS = 0.0 Etot = 8.0274 EKtot = 5.7225 EPtot = 2.3050 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4112 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7161 EAMBER (non-restraint) = -0.4112 ------------------------------------------------------------------------------ NSTEP = 1838 TIME(PS) = 1.838 TEMP(K) = 967.65 PRESS = 0.0 Etot = 8.0741 EKtot = 5.7687 EPtot = 2.3053 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4102 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7155 EAMBER (non-restraint) = -0.4102 ------------------------------------------------------------------------------ NSTEP = 1839 TIME(PS) = 1.839 TEMP(K) = 981.62 PRESS = 0.0 Etot = 8.1580 EKtot = 5.8520 EPtot = 2.3060 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4092 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7152 EAMBER (non-restraint) = -0.4092 ------------------------------------------------------------------------------ NSTEP = 1840 TIME(PS) = 1.840 TEMP(K) = 986.17 PRESS = 0.0 Etot = 8.1853 EKtot = 5.8791 EPtot = 2.3062 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7144 EAMBER (non-restraint) = -0.4082 ------------------------------------------------------------------------------ NSTEP = 1841 TIME(PS) = 1.841 TEMP(K) = 999.48 PRESS = 0.0 Etot = 8.2648 EKtot = 5.9585 EPtot = 2.3064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7135 EAMBER (non-restraint) = -0.4072 ------------------------------------------------------------------------------ NSTEP = 1842 TIME(PS) = 1.842 TEMP(K) = 1034.74 PRESS = 0.0 Etot = 8.4750 EKtot = 6.1687 EPtot = 2.3063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7124 EAMBER (non-restraint) = -0.4061 ------------------------------------------------------------------------------ NSTEP = 1843 TIME(PS) = 1.843 TEMP(K) = 1055.32 PRESS = 0.0 Etot = 8.5978 EKtot = 6.2914 EPtot = 2.3064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4050 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7115 EAMBER (non-restraint) = -0.4050 ------------------------------------------------------------------------------ NSTEP = 1844 TIME(PS) = 1.844 TEMP(K) = 1032.56 PRESS = 0.0 Etot = 8.4625 EKtot = 6.1557 EPtot = 2.3068 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4040 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7108 EAMBER (non-restraint) = -0.4040 ------------------------------------------------------------------------------ NSTEP = 1845 TIME(PS) = 1.845 TEMP(K) = 1029.90 PRESS = 0.0 Etot = 8.4470 EKtot = 6.1398 EPtot = 2.3072 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4030 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7102 EAMBER (non-restraint) = -0.4030 ------------------------------------------------------------------------------ NSTEP = 1846 TIME(PS) = 1.846 TEMP(K) = 1041.48 PRESS = 0.0 Etot = 8.5164 EKtot = 6.2088 EPtot = 2.3075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4019 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7095 EAMBER (non-restraint) = -0.4019 ------------------------------------------------------------------------------ NSTEP = 1847 TIME(PS) = 1.847 TEMP(K) = 1040.84 PRESS = 0.0 Etot = 8.5130 EKtot = 6.2050 EPtot = 2.3080 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4009 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7089 EAMBER (non-restraint) = -0.4009 ------------------------------------------------------------------------------ NSTEP = 1848 TIME(PS) = 1.848 TEMP(K) = 1056.72 PRESS = 0.0 Etot = 8.6083 EKtot = 6.2997 EPtot = 2.3086 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7083 EAMBER (non-restraint) = -0.3998 ------------------------------------------------------------------------------ NSTEP = 1849 TIME(PS) = 1.849 TEMP(K) = 1087.91 PRESS = 0.0 Etot = 8.7946 EKtot = 6.4857 EPtot = 2.3090 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7076 EAMBER (non-restraint) = -0.3987 ------------------------------------------------------------------------------ NSTEP = 1850 TIME(PS) = 1.850 TEMP(K) = 1096.54 PRESS = 0.0 Etot = 8.8467 EKtot = 6.5371 EPtot = 2.3096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3975 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7071 EAMBER (non-restraint) = -0.3975 ------------------------------------------------------------------------------ NSTEP = 1851 TIME(PS) = 1.851 TEMP(K) = 1091.27 PRESS = 0.0 Etot = 8.8160 EKtot = 6.5057 EPtot = 2.3103 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3963 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7067 EAMBER (non-restraint) = -0.3963 ------------------------------------------------------------------------------ NSTEP = 1852 TIME(PS) = 1.852 TEMP(K) = 1098.70 PRESS = 0.0 Etot = 8.8612 EKtot = 6.5500 EPtot = 2.3112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3951 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7063 EAMBER (non-restraint) = -0.3951 ------------------------------------------------------------------------------ NSTEP = 1853 TIME(PS) = 1.853 TEMP(K) = 1111.44 PRESS = 0.0 Etot = 8.9382 EKtot = 6.6259 EPtot = 2.3122 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3939 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7062 EAMBER (non-restraint) = -0.3939 ------------------------------------------------------------------------------ NSTEP = 1854 TIME(PS) = 1.854 TEMP(K) = 1130.31 PRESS = 0.0 Etot = 9.0516 EKtot = 6.7384 EPtot = 2.3132 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3927 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7059 EAMBER (non-restraint) = -0.3927 ------------------------------------------------------------------------------ NSTEP = 1855 TIME(PS) = 1.855 TEMP(K) = 1146.12 PRESS = 0.0 Etot = 9.1472 EKtot = 6.8327 EPtot = 2.3146 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3915 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7061 EAMBER (non-restraint) = -0.3915 ------------------------------------------------------------------------------ NSTEP = 1856 TIME(PS) = 1.856 TEMP(K) = 1144.91 PRESS = 0.0 Etot = 9.1414 EKtot = 6.8254 EPtot = 2.3160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3903 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7063 EAMBER (non-restraint) = -0.3903 ------------------------------------------------------------------------------ NSTEP = 1857 TIME(PS) = 1.857 TEMP(K) = 1145.86 PRESS = 0.0 Etot = 9.1484 EKtot = 6.8312 EPtot = 2.3172 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3891 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7063 EAMBER (non-restraint) = -0.3891 ------------------------------------------------------------------------------ NSTEP = 1858 TIME(PS) = 1.858 TEMP(K) = 1136.18 PRESS = 0.0 Etot = 9.0921 EKtot = 6.7734 EPtot = 2.3187 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3879 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7066 EAMBER (non-restraint) = -0.3879 ------------------------------------------------------------------------------ NSTEP = 1859 TIME(PS) = 1.859 TEMP(K) = 1123.85 PRESS = 0.0 Etot = 9.0203 EKtot = 6.6999 EPtot = 2.3203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3866 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7070 EAMBER (non-restraint) = -0.3866 ------------------------------------------------------------------------------ NSTEP = 1860 TIME(PS) = 1.860 TEMP(K) = 1123.47 PRESS = 0.0 Etot = 9.0196 EKtot = 6.6977 EPtot = 2.3219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3854 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7073 EAMBER (non-restraint) = -0.3854 ------------------------------------------------------------------------------ NSTEP = 1861 TIME(PS) = 1.861 TEMP(K) = 1111.33 PRESS = 0.0 Etot = 8.9488 EKtot = 6.6253 EPtot = 2.3235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3842 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7076 EAMBER (non-restraint) = -0.3842 ------------------------------------------------------------------------------ NSTEP = 1862 TIME(PS) = 1.862 TEMP(K) = 1106.15 PRESS = 0.0 Etot = 8.9192 EKtot = 6.5944 EPtot = 2.3248 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3829 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7077 EAMBER (non-restraint) = -0.3829 ------------------------------------------------------------------------------ NSTEP = 1863 TIME(PS) = 1.863 TEMP(K) = 1115.47 PRESS = 0.0 Etot = 8.9762 EKtot = 6.6499 EPtot = 2.3263 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7079 EAMBER (non-restraint) = -0.3816 ------------------------------------------------------------------------------ NSTEP = 1864 TIME(PS) = 1.864 TEMP(K) = 1107.24 PRESS = 0.0 Etot = 8.9289 EKtot = 6.6009 EPtot = 2.3280 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3804 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7084 EAMBER (non-restraint) = -0.3804 ------------------------------------------------------------------------------ NSTEP = 1865 TIME(PS) = 1.865 TEMP(K) = 1105.56 PRESS = 0.0 Etot = 8.9203 EKtot = 6.5909 EPtot = 2.3295 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3791 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7086 EAMBER (non-restraint) = -0.3791 ------------------------------------------------------------------------------ NSTEP = 1866 TIME(PS) = 1.866 TEMP(K) = 1090.12 PRESS = 0.0 Etot = 8.8297 EKtot = 6.4988 EPtot = 2.3309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3779 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7088 EAMBER (non-restraint) = -0.3779 ------------------------------------------------------------------------------ NSTEP = 1867 TIME(PS) = 1.867 TEMP(K) = 1017.67 PRESS = 0.0 Etot = 8.3992 EKtot = 6.0669 EPtot = 2.3323 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3766 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7089 EAMBER (non-restraint) = -0.3766 ------------------------------------------------------------------------------ NSTEP = 1868 TIME(PS) = 1.868 TEMP(K) = 994.15 PRESS = 0.0 Etot = 8.2605 EKtot = 5.9267 EPtot = 2.3338 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7092 EAMBER (non-restraint) = -0.3754 ------------------------------------------------------------------------------ NSTEP = 1869 TIME(PS) = 1.869 TEMP(K) = 1024.95 PRESS = 0.0 Etot = 8.4457 EKtot = 6.1103 EPtot = 2.3354 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3741 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7095 EAMBER (non-restraint) = -0.3741 ------------------------------------------------------------------------------ NSTEP = 1870 TIME(PS) = 1.870 TEMP(K) = 1016.18 PRESS = 0.0 Etot = 8.3946 EKtot = 6.0580 EPtot = 2.3366 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3729 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7095 EAMBER (non-restraint) = -0.3729 ------------------------------------------------------------------------------ NSTEP = 1871 TIME(PS) = 1.871 TEMP(K) = 1005.71 PRESS = 0.0 Etot = 8.3333 EKtot = 5.9956 EPtot = 2.3377 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7093 EAMBER (non-restraint) = -0.3716 ------------------------------------------------------------------------------ NSTEP = 1872 TIME(PS) = 1.872 TEMP(K) = 1038.96 PRESS = 0.0 Etot = 8.5325 EKtot = 6.1939 EPtot = 2.3386 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7089 EAMBER (non-restraint) = -0.3703 ------------------------------------------------------------------------------ NSTEP = 1873 TIME(PS) = 1.873 TEMP(K) = 1058.96 PRESS = 0.0 Etot = 8.6525 EKtot = 6.3131 EPtot = 2.3394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3690 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7084 EAMBER (non-restraint) = -0.3690 ------------------------------------------------------------------------------ NSTEP = 1874 TIME(PS) = 1.874 TEMP(K) = 1060.52 PRESS = 0.0 Etot = 8.6625 EKtot = 6.3223 EPtot = 2.3401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3676 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7078 EAMBER (non-restraint) = -0.3676 ------------------------------------------------------------------------------ NSTEP = 1875 TIME(PS) = 1.875 TEMP(K) = 1060.60 PRESS = 0.0 Etot = 8.6639 EKtot = 6.3229 EPtot = 2.3411 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3663 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7073 EAMBER (non-restraint) = -0.3663 ------------------------------------------------------------------------------ NSTEP = 1876 TIME(PS) = 1.876 TEMP(K) = 1065.44 PRESS = 0.0 Etot = 8.6934 EKtot = 6.3517 EPtot = 2.3417 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3649 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7066 EAMBER (non-restraint) = -0.3649 ------------------------------------------------------------------------------ NSTEP = 1877 TIME(PS) = 1.877 TEMP(K) = 1061.93 PRESS = 0.0 Etot = 8.6728 EKtot = 6.3308 EPtot = 2.3421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3636 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7056 EAMBER (non-restraint) = -0.3636 ------------------------------------------------------------------------------ NSTEP = 1878 TIME(PS) = 1.878 TEMP(K) = 1059.84 PRESS = 0.0 Etot = 8.6605 EKtot = 6.3183 EPtot = 2.3422 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3623 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7045 EAMBER (non-restraint) = -0.3623 ------------------------------------------------------------------------------ NSTEP = 1879 TIME(PS) = 1.879 TEMP(K) = 1056.05 PRESS = 0.0 Etot = 8.6382 EKtot = 6.2957 EPtot = 2.3425 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3609 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7035 EAMBER (non-restraint) = -0.3609 ------------------------------------------------------------------------------ NSTEP = 1880 TIME(PS) = 1.880 TEMP(K) = 1040.36 PRESS = 0.0 Etot = 8.5450 EKtot = 6.2022 EPtot = 2.3428 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3597 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7024 EAMBER (non-restraint) = -0.3597 ------------------------------------------------------------------------------ NSTEP = 1881 TIME(PS) = 1.881 TEMP(K) = 1033.81 PRESS = 0.0 Etot = 8.5064 EKtot = 6.1631 EPtot = 2.3433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3583 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7016 EAMBER (non-restraint) = -0.3583 ------------------------------------------------------------------------------ NSTEP = 1882 TIME(PS) = 1.882 TEMP(K) = 1022.48 PRESS = 0.0 Etot = 8.4395 EKtot = 6.0956 EPtot = 2.3440 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3571 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7010 EAMBER (non-restraint) = -0.3571 ------------------------------------------------------------------------------ NSTEP = 1883 TIME(PS) = 1.883 TEMP(K) = 1004.27 PRESS = 0.0 Etot = 8.3318 EKtot = 5.9870 EPtot = 2.3447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3558 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7006 EAMBER (non-restraint) = -0.3558 ------------------------------------------------------------------------------ NSTEP = 1884 TIME(PS) = 1.884 TEMP(K) = 985.16 PRESS = 0.0 Etot = 8.2188 EKtot = 5.8731 EPtot = 2.3457 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3546 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7003 EAMBER (non-restraint) = -0.3546 ------------------------------------------------------------------------------ NSTEP = 1885 TIME(PS) = 1.885 TEMP(K) = 967.69 PRESS = 0.0 Etot = 8.1154 EKtot = 5.7690 EPtot = 2.3464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3533 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6998 EAMBER (non-restraint) = -0.3533 ------------------------------------------------------------------------------ NSTEP = 1886 TIME(PS) = 1.886 TEMP(K) = 992.99 PRESS = 0.0 Etot = 8.2670 EKtot = 5.9198 EPtot = 2.3472 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3521 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6994 EAMBER (non-restraint) = -0.3521 ------------------------------------------------------------------------------ NSTEP = 1887 TIME(PS) = 1.887 TEMP(K) = 1038.04 PRESS = 0.0 Etot = 8.5363 EKtot = 6.1884 EPtot = 2.3480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3509 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6988 EAMBER (non-restraint) = -0.3509 ------------------------------------------------------------------------------ NSTEP = 1888 TIME(PS) = 1.888 TEMP(K) = 1048.80 PRESS = 0.0 Etot = 8.6012 EKtot = 6.2525 EPtot = 2.3487 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3497 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6984 EAMBER (non-restraint) = -0.3497 ------------------------------------------------------------------------------ NSTEP = 1889 TIME(PS) = 1.889 TEMP(K) = 1049.67 PRESS = 0.0 Etot = 8.6072 EKtot = 6.2577 EPtot = 2.3494 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3484 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6979 EAMBER (non-restraint) = -0.3484 ------------------------------------------------------------------------------ NSTEP = 1890 TIME(PS) = 1.890 TEMP(K) = 1033.54 PRESS = 0.0 Etot = 8.5115 EKtot = 6.1615 EPtot = 2.3500 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3472 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6971 EAMBER (non-restraint) = -0.3472 ------------------------------------------------------------------------------ NSTEP = 1891 TIME(PS) = 1.891 TEMP(K) = 1020.51 PRESS = 0.0 Etot = 8.4345 EKtot = 6.0838 EPtot = 2.3507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3460 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6967 EAMBER (non-restraint) = -0.3460 ------------------------------------------------------------------------------ NSTEP = 1892 TIME(PS) = 1.892 TEMP(K) = 1019.66 PRESS = 0.0 Etot = 8.4303 EKtot = 6.0788 EPtot = 2.3516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6964 EAMBER (non-restraint) = -0.3448 ------------------------------------------------------------------------------ NSTEP = 1893 TIME(PS) = 1.893 TEMP(K) = 1018.45 PRESS = 0.0 Etot = 8.4239 EKtot = 6.0716 EPtot = 2.3523 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3437 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6960 EAMBER (non-restraint) = -0.3437 ------------------------------------------------------------------------------ NSTEP = 1894 TIME(PS) = 1.894 TEMP(K) = 1010.66 PRESS = 0.0 Etot = 8.3781 EKtot = 6.0251 EPtot = 2.3530 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3425 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6955 EAMBER (non-restraint) = -0.3425 ------------------------------------------------------------------------------ NSTEP = 1895 TIME(PS) = 1.895 TEMP(K) = 1000.28 PRESS = 0.0 Etot = 8.3168 EKtot = 5.9632 EPtot = 2.3536 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3414 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6950 EAMBER (non-restraint) = -0.3414 ------------------------------------------------------------------------------ NSTEP = 1896 TIME(PS) = 1.896 TEMP(K) = 980.22 PRESS = 0.0 Etot = 8.1978 EKtot = 5.8436 EPtot = 2.3541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6945 EAMBER (non-restraint) = -0.3403 ------------------------------------------------------------------------------ NSTEP = 1897 TIME(PS) = 1.897 TEMP(K) = 980.19 PRESS = 0.0 Etot = 8.1980 EKtot = 5.8435 EPtot = 2.3546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3392 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6938 EAMBER (non-restraint) = -0.3392 ------------------------------------------------------------------------------ NSTEP = 1898 TIME(PS) = 1.898 TEMP(K) = 990.35 PRESS = 0.0 Etot = 8.2591 EKtot = 5.9040 EPtot = 2.3551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6932 EAMBER (non-restraint) = -0.3381 ------------------------------------------------------------------------------ NSTEP = 1899 TIME(PS) = 1.899 TEMP(K) = 992.19 PRESS = 0.0 Etot = 8.2707 EKtot = 5.9150 EPtot = 2.3557 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6928 EAMBER (non-restraint) = -0.3371 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 1.900 TEMP(K) = 1000.67 PRESS = 0.0 Etot = 8.3219 EKtot = 5.9656 EPtot = 2.3563 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6924 EAMBER (non-restraint) = -0.3360 ------------------------------------------------------------------------------ NSTEP = 1901 TIME(PS) = 1.901 TEMP(K) = 1000.13 PRESS = 0.0 Etot = 8.3194 EKtot = 5.9623 EPtot = 2.3571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6920 EAMBER (non-restraint) = -0.3349 ------------------------------------------------------------------------------ NSTEP = 1902 TIME(PS) = 1.902 TEMP(K) = 999.65 PRESS = 0.0 Etot = 8.3175 EKtot = 5.9595 EPtot = 2.3580 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6919 EAMBER (non-restraint) = -0.3338 ------------------------------------------------------------------------------ NSTEP = 1903 TIME(PS) = 1.903 TEMP(K) = 992.56 PRESS = 0.0 Etot = 8.2763 EKtot = 5.9172 EPtot = 2.3591 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3328 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6918 EAMBER (non-restraint) = -0.3328 ------------------------------------------------------------------------------ NSTEP = 1904 TIME(PS) = 1.904 TEMP(K) = 1015.29 PRESS = 0.0 Etot = 8.4129 EKtot = 6.0527 EPtot = 2.3602 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3317 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6919 EAMBER (non-restraint) = -0.3317 ------------------------------------------------------------------------------ NSTEP = 1905 TIME(PS) = 1.905 TEMP(K) = 1034.19 PRESS = 0.0 Etot = 8.5267 EKtot = 6.1654 EPtot = 2.3613 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6920 EAMBER (non-restraint) = -0.3307 ------------------------------------------------------------------------------ NSTEP = 1906 TIME(PS) = 1.906 TEMP(K) = 1001.84 PRESS = 0.0 Etot = 8.3346 EKtot = 5.9725 EPtot = 2.3621 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6917 EAMBER (non-restraint) = -0.3296 ------------------------------------------------------------------------------ NSTEP = 1907 TIME(PS) = 1.907 TEMP(K) = 969.97 PRESS = 0.0 Etot = 8.1455 EKtot = 5.7826 EPtot = 2.3630 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6916 EAMBER (non-restraint) = -0.3286 ------------------------------------------------------------------------------ NSTEP = 1908 TIME(PS) = 1.908 TEMP(K) = 939.51 PRESS = 0.0 Etot = 7.9649 EKtot = 5.6009 EPtot = 2.3639 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6916 EAMBER (non-restraint) = -0.3277 ------------------------------------------------------------------------------ NSTEP = 1909 TIME(PS) = 1.909 TEMP(K) = 917.55 PRESS = 0.0 Etot = 7.8350 EKtot = 5.4700 EPtot = 2.3650 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3267 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6917 EAMBER (non-restraint) = -0.3267 ------------------------------------------------------------------------------ NSTEP = 1910 TIME(PS) = 1.910 TEMP(K) = 906.89 PRESS = 0.0 Etot = 7.7723 EKtot = 5.4065 EPtot = 2.3658 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3258 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6916 EAMBER (non-restraint) = -0.3258 ------------------------------------------------------------------------------ NSTEP = 1911 TIME(PS) = 1.911 TEMP(K) = 901.78 PRESS = 0.0 Etot = 7.7426 EKtot = 5.3760 EPtot = 2.3665 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3249 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6914 EAMBER (non-restraint) = -0.3249 ------------------------------------------------------------------------------ NSTEP = 1912 TIME(PS) = 1.912 TEMP(K) = 900.18 PRESS = 0.0 Etot = 7.7342 EKtot = 5.3665 EPtot = 2.3677 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3240 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6917 EAMBER (non-restraint) = -0.3240 ------------------------------------------------------------------------------ NSTEP = 1913 TIME(PS) = 1.913 TEMP(K) = 898.54 PRESS = 0.0 Etot = 7.7258 EKtot = 5.3567 EPtot = 2.3690 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6921 EAMBER (non-restraint) = -0.3231 ------------------------------------------------------------------------------ NSTEP = 1914 TIME(PS) = 1.914 TEMP(K) = 888.87 PRESS = 0.0 Etot = 7.6695 EKtot = 5.2991 EPtot = 2.3704 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6926 EAMBER (non-restraint) = -0.3222 ------------------------------------------------------------------------------ NSTEP = 1915 TIME(PS) = 1.915 TEMP(K) = 886.32 PRESS = 0.0 Etot = 7.6555 EKtot = 5.2839 EPtot = 2.3716 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3214 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6930 EAMBER (non-restraint) = -0.3214 ------------------------------------------------------------------------------ NSTEP = 1916 TIME(PS) = 1.916 TEMP(K) = 879.53 PRESS = 0.0 Etot = 7.6164 EKtot = 5.2434 EPtot = 2.3730 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3206 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6936 EAMBER (non-restraint) = -0.3206 ------------------------------------------------------------------------------ NSTEP = 1917 TIME(PS) = 1.917 TEMP(K) = 849.26 PRESS = 0.0 Etot = 7.4376 EKtot = 5.0629 EPtot = 2.3747 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3197 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6944 EAMBER (non-restraint) = -0.3197 ------------------------------------------------------------------------------ NSTEP = 1918 TIME(PS) = 1.918 TEMP(K) = 855.93 PRESS = 0.0 Etot = 7.4788 EKtot = 5.1027 EPtot = 2.3761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3190 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6950 EAMBER (non-restraint) = -0.3190 ------------------------------------------------------------------------------ NSTEP = 1919 TIME(PS) = 1.919 TEMP(K) = 884.41 PRESS = 0.0 Etot = 7.6496 EKtot = 5.2725 EPtot = 2.3771 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3182 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6953 EAMBER (non-restraint) = -0.3182 ------------------------------------------------------------------------------ NSTEP = 1920 TIME(PS) = 1.920 TEMP(K) = 882.11 PRESS = 0.0 Etot = 7.6367 EKtot = 5.2588 EPtot = 2.3779 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3173 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6952 EAMBER (non-restraint) = -0.3173 ------------------------------------------------------------------------------ NSTEP = 1921 TIME(PS) = 1.921 TEMP(K) = 866.34 PRESS = 0.0 Etot = 7.5436 EKtot = 5.1648 EPtot = 2.3788 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3165 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6953 EAMBER (non-restraint) = -0.3165 ------------------------------------------------------------------------------ NSTEP = 1922 TIME(PS) = 1.922 TEMP(K) = 883.51 PRESS = 0.0 Etot = 7.6468 EKtot = 5.2671 EPtot = 2.3797 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3157 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6954 EAMBER (non-restraint) = -0.3157 ------------------------------------------------------------------------------ NSTEP = 1923 TIME(PS) = 1.923 TEMP(K) = 910.34 PRESS = 0.0 Etot = 7.8077 EKtot = 5.4271 EPtot = 2.3806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3149 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6955 EAMBER (non-restraint) = -0.3149 ------------------------------------------------------------------------------ NSTEP = 1924 TIME(PS) = 1.924 TEMP(K) = 906.71 PRESS = 0.0 Etot = 7.7870 EKtot = 5.4054 EPtot = 2.3815 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3141 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6956 EAMBER (non-restraint) = -0.3141 ------------------------------------------------------------------------------ NSTEP = 1925 TIME(PS) = 1.925 TEMP(K) = 898.55 PRESS = 0.0 Etot = 7.7389 EKtot = 5.3568 EPtot = 2.3821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3132 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6954 EAMBER (non-restraint) = -0.3132 ------------------------------------------------------------------------------ NSTEP = 1926 TIME(PS) = 1.926 TEMP(K) = 899.53 PRESS = 0.0 Etot = 7.7452 EKtot = 5.3626 EPtot = 2.3826 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3124 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6950 EAMBER (non-restraint) = -0.3124 ------------------------------------------------------------------------------ NSTEP = 1927 TIME(PS) = 1.927 TEMP(K) = 902.51 PRESS = 0.0 Etot = 7.7632 EKtot = 5.3804 EPtot = 2.3828 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3116 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6944 EAMBER (non-restraint) = -0.3116 ------------------------------------------------------------------------------ NSTEP = 1928 TIME(PS) = 1.928 TEMP(K) = 898.38 PRESS = 0.0 Etot = 7.7389 EKtot = 5.3557 EPtot = 2.3831 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3107 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6938 EAMBER (non-restraint) = -0.3107 ------------------------------------------------------------------------------ NSTEP = 1929 TIME(PS) = 1.929 TEMP(K) = 888.04 PRESS = 0.0 Etot = 7.6775 EKtot = 5.2941 EPtot = 2.3833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3099 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6932 EAMBER (non-restraint) = -0.3099 ------------------------------------------------------------------------------ NSTEP = 1930 TIME(PS) = 1.930 TEMP(K) = 896.39 PRESS = 0.0 Etot = 7.7273 EKtot = 5.3439 EPtot = 2.3834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3090 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6924 EAMBER (non-restraint) = -0.3090 ------------------------------------------------------------------------------ NSTEP = 1931 TIME(PS) = 1.931 TEMP(K) = 891.16 PRESS = 0.0 Etot = 7.6961 EKtot = 5.3127 EPtot = 2.3834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6916 EAMBER (non-restraint) = -0.3082 ------------------------------------------------------------------------------ NSTEP = 1932 TIME(PS) = 1.932 TEMP(K) = 871.55 PRESS = 0.0 Etot = 7.5793 EKtot = 5.1958 EPtot = 2.3835 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3074 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6909 EAMBER (non-restraint) = -0.3074 ------------------------------------------------------------------------------ NSTEP = 1933 TIME(PS) = 1.933 TEMP(K) = 842.04 PRESS = 0.0 Etot = 7.4038 EKtot = 5.0199 EPtot = 2.3839 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6906 EAMBER (non-restraint) = -0.3066 ------------------------------------------------------------------------------ NSTEP = 1934 TIME(PS) = 1.934 TEMP(K) = 816.81 PRESS = 0.0 Etot = 7.2537 EKtot = 4.8695 EPtot = 2.3842 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3059 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6901 EAMBER (non-restraint) = -0.3059 ------------------------------------------------------------------------------ NSTEP = 1935 TIME(PS) = 1.935 TEMP(K) = 806.56 PRESS = 0.0 Etot = 7.1931 EKtot = 4.8084 EPtot = 2.3847 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3052 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6898 EAMBER (non-restraint) = -0.3052 ------------------------------------------------------------------------------ NSTEP = 1936 TIME(PS) = 1.936 TEMP(K) = 820.03 PRESS = 0.0 Etot = 7.2737 EKtot = 4.8887 EPtot = 2.3851 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3044 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6895 EAMBER (non-restraint) = -0.3044 ------------------------------------------------------------------------------ NSTEP = 1937 TIME(PS) = 1.937 TEMP(K) = 855.56 PRESS = 0.0 Etot = 7.4859 EKtot = 5.1005 EPtot = 2.3854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3037 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6891 EAMBER (non-restraint) = -0.3037 ------------------------------------------------------------------------------ NSTEP = 1938 TIME(PS) = 1.938 TEMP(K) = 874.11 PRESS = 0.0 Etot = 7.5970 EKtot = 5.2111 EPtot = 2.3859 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3030 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6889 EAMBER (non-restraint) = -0.3030 ------------------------------------------------------------------------------ NSTEP = 1939 TIME(PS) = 1.939 TEMP(K) = 868.47 PRESS = 0.0 Etot = 7.5640 EKtot = 5.1775 EPtot = 2.3865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3023 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6888 EAMBER (non-restraint) = -0.3023 ------------------------------------------------------------------------------ NSTEP = 1940 TIME(PS) = 1.940 TEMP(K) = 852.50 PRESS = 0.0 Etot = 7.4692 EKtot = 5.0822 EPtot = 2.3870 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3016 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6886 EAMBER (non-restraint) = -0.3016 ------------------------------------------------------------------------------ NSTEP = 1941 TIME(PS) = 1.941 TEMP(K) = 843.92 PRESS = 0.0 Etot = 7.4185 EKtot = 5.0311 EPtot = 2.3874 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3008 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6882 EAMBER (non-restraint) = -0.3008 ------------------------------------------------------------------------------ NSTEP = 1942 TIME(PS) = 1.942 TEMP(K) = 843.81 PRESS = 0.0 Etot = 7.4179 EKtot = 5.0304 EPtot = 2.3875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3001 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6875 EAMBER (non-restraint) = -0.3001 ------------------------------------------------------------------------------ NSTEP = 1943 TIME(PS) = 1.943 TEMP(K) = 829.55 PRESS = 0.0 Etot = 7.3332 EKtot = 4.9454 EPtot = 2.3877 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6870 EAMBER (non-restraint) = -0.2993 ------------------------------------------------------------------------------ NSTEP = 1944 TIME(PS) = 1.944 TEMP(K) = 788.54 PRESS = 0.0 Etot = 7.0890 EKtot = 4.7009 EPtot = 2.3881 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2986 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6867 EAMBER (non-restraint) = -0.2986 ------------------------------------------------------------------------------ NSTEP = 1945 TIME(PS) = 1.945 TEMP(K) = 769.86 PRESS = 0.0 Etot = 6.9779 EKtot = 4.5896 EPtot = 2.3884 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6863 EAMBER (non-restraint) = -0.2979 ------------------------------------------------------------------------------ NSTEP = 1946 TIME(PS) = 1.946 TEMP(K) = 776.00 PRESS = 0.0 Etot = 7.0149 EKtot = 4.6262 EPtot = 2.3887 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6859 EAMBER (non-restraint) = -0.2972 ------------------------------------------------------------------------------ NSTEP = 1947 TIME(PS) = 1.947 TEMP(K) = 770.61 PRESS = 0.0 Etot = 6.9831 EKtot = 4.5940 EPtot = 2.3891 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2965 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6856 EAMBER (non-restraint) = -0.2965 ------------------------------------------------------------------------------ NSTEP = 1948 TIME(PS) = 1.948 TEMP(K) = 789.32 PRESS = 0.0 Etot = 7.0950 EKtot = 4.7056 EPtot = 2.3894 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2959 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6852 EAMBER (non-restraint) = -0.2959 ------------------------------------------------------------------------------ NSTEP = 1949 TIME(PS) = 1.949 TEMP(K) = 815.77 PRESS = 0.0 Etot = 7.2529 EKtot = 4.8633 EPtot = 2.3896 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2952 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6848 EAMBER (non-restraint) = -0.2952 ------------------------------------------------------------------------------ NSTEP = 1950 TIME(PS) = 1.950 TEMP(K) = 830.07 PRESS = 0.0 Etot = 7.3383 EKtot = 4.9485 EPtot = 2.3898 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2945 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6843 EAMBER (non-restraint) = -0.2945 ------------------------------------------------------------------------------ NSTEP = 1951 TIME(PS) = 1.951 TEMP(K) = 834.88 PRESS = 0.0 Etot = 7.3670 EKtot = 4.9772 EPtot = 2.3898 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2938 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6836 EAMBER (non-restraint) = -0.2938 ------------------------------------------------------------------------------ NSTEP = 1952 TIME(PS) = 1.952 TEMP(K) = 821.82 PRESS = 0.0 Etot = 7.2891 EKtot = 4.8994 EPtot = 2.3898 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6828 EAMBER (non-restraint) = -0.2931 ------------------------------------------------------------------------------ NSTEP = 1953 TIME(PS) = 1.953 TEMP(K) = 826.90 PRESS = 0.0 Etot = 7.3195 EKtot = 4.9296 EPtot = 2.3899 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2924 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6823 EAMBER (non-restraint) = -0.2924 ------------------------------------------------------------------------------ NSTEP = 1954 TIME(PS) = 1.954 TEMP(K) = 836.24 PRESS = 0.0 Etot = 7.3753 EKtot = 4.9853 EPtot = 2.3900 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2917 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6817 EAMBER (non-restraint) = -0.2917 ------------------------------------------------------------------------------ NSTEP = 1955 TIME(PS) = 1.955 TEMP(K) = 827.30 PRESS = 0.0 Etot = 7.3222 EKtot = 4.9320 EPtot = 2.3902 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2910 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6812 EAMBER (non-restraint) = -0.2910 ------------------------------------------------------------------------------ NSTEP = 1956 TIME(PS) = 1.956 TEMP(K) = 798.12 PRESS = 0.0 Etot = 7.1487 EKtot = 4.7580 EPtot = 2.3907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2903 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6810 EAMBER (non-restraint) = -0.2903 ------------------------------------------------------------------------------ NSTEP = 1957 TIME(PS) = 1.957 TEMP(K) = 771.25 PRESS = 0.0 Etot = 6.9891 EKtot = 4.5978 EPtot = 2.3912 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2897 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6809 EAMBER (non-restraint) = -0.2897 ------------------------------------------------------------------------------ NSTEP = 1958 TIME(PS) = 1.958 TEMP(K) = 770.08 PRESS = 0.0 Etot = 6.9828 EKtot = 4.5909 EPtot = 2.3919 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2890 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6810 EAMBER (non-restraint) = -0.2890 ------------------------------------------------------------------------------ NSTEP = 1959 TIME(PS) = 1.959 TEMP(K) = 769.40 PRESS = 0.0 Etot = 6.9795 EKtot = 4.5868 EPtot = 2.3927 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2884 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6811 EAMBER (non-restraint) = -0.2884 ------------------------------------------------------------------------------ NSTEP = 1960 TIME(PS) = 1.960 TEMP(K) = 742.44 PRESS = 0.0 Etot = 6.8196 EKtot = 4.4261 EPtot = 2.3935 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2878 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6813 EAMBER (non-restraint) = -0.2878 ------------------------------------------------------------------------------ NSTEP = 1961 TIME(PS) = 1.961 TEMP(K) = 712.42 PRESS = 0.0 Etot = 6.6419 EKtot = 4.2472 EPtot = 2.3947 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2872 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6820 EAMBER (non-restraint) = -0.2872 ------------------------------------------------------------------------------ NSTEP = 1962 TIME(PS) = 1.962 TEMP(K) = 708.68 PRESS = 0.0 Etot = 6.6206 EKtot = 4.2248 EPtot = 2.3958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2867 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6825 EAMBER (non-restraint) = -0.2867 ------------------------------------------------------------------------------ NSTEP = 1963 TIME(PS) = 1.963 TEMP(K) = 718.27 PRESS = 0.0 Etot = 6.6789 EKtot = 4.2820 EPtot = 2.3969 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2861 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6830 EAMBER (non-restraint) = -0.2861 ------------------------------------------------------------------------------ NSTEP = 1964 TIME(PS) = 1.964 TEMP(K) = 712.19 PRESS = 0.0 Etot = 6.6436 EKtot = 4.2458 EPtot = 2.3978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2856 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6834 EAMBER (non-restraint) = -0.2856 ------------------------------------------------------------------------------ NSTEP = 1965 TIME(PS) = 1.965 TEMP(K) = 706.35 PRESS = 0.0 Etot = 6.6095 EKtot = 4.2110 EPtot = 2.3985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2850 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6836 EAMBER (non-restraint) = -0.2850 ------------------------------------------------------------------------------ NSTEP = 1966 TIME(PS) = 1.966 TEMP(K) = 686.62 PRESS = 0.0 Etot = 6.4927 EKtot = 4.0933 EPtot = 2.3994 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2845 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6839 EAMBER (non-restraint) = -0.2845 ------------------------------------------------------------------------------ NSTEP = 1967 TIME(PS) = 1.967 TEMP(K) = 660.27 PRESS = 0.0 Etot = 6.3362 EKtot = 3.9363 EPtot = 2.3999 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2840 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6839 EAMBER (non-restraint) = -0.2840 ------------------------------------------------------------------------------ NSTEP = 1968 TIME(PS) = 1.968 TEMP(K) = 652.26 PRESS = 0.0 Etot = 6.2888 EKtot = 3.8885 EPtot = 2.4003 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2835 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6837 EAMBER (non-restraint) = -0.2835 ------------------------------------------------------------------------------ NSTEP = 1969 TIME(PS) = 1.969 TEMP(K) = 641.99 PRESS = 0.0 Etot = 6.2278 EKtot = 3.8273 EPtot = 2.4005 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2829 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6834 EAMBER (non-restraint) = -0.2829 ------------------------------------------------------------------------------ NSTEP = 1970 TIME(PS) = 1.970 TEMP(K) = 647.43 PRESS = 0.0 Etot = 6.2605 EKtot = 3.8597 EPtot = 2.4008 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2824 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6832 EAMBER (non-restraint) = -0.2824 ------------------------------------------------------------------------------ NSTEP = 1971 TIME(PS) = 1.971 TEMP(K) = 645.84 PRESS = 0.0 Etot = 6.2513 EKtot = 3.8502 EPtot = 2.4011 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2819 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6830 EAMBER (non-restraint) = -0.2819 ------------------------------------------------------------------------------ NSTEP = 1972 TIME(PS) = 1.972 TEMP(K) = 628.35 PRESS = 0.0 Etot = 6.1474 EKtot = 3.7459 EPtot = 2.4014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6828 EAMBER (non-restraint) = -0.2814 ------------------------------------------------------------------------------ NSTEP = 1973 TIME(PS) = 1.973 TEMP(K) = 630.35 PRESS = 0.0 Etot = 6.1599 EKtot = 3.7579 EPtot = 2.4020 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2808 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6828 EAMBER (non-restraint) = -0.2808 ------------------------------------------------------------------------------ NSTEP = 1974 TIME(PS) = 1.974 TEMP(K) = 630.62 PRESS = 0.0 Etot = 6.1622 EKtot = 3.7595 EPtot = 2.4028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2803 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6830 EAMBER (non-restraint) = -0.2803 ------------------------------------------------------------------------------ NSTEP = 1975 TIME(PS) = 1.975 TEMP(K) = 624.62 PRESS = 0.0 Etot = 6.1271 EKtot = 3.7237 EPtot = 2.4033 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2797 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6831 EAMBER (non-restraint) = -0.2797 ------------------------------------------------------------------------------ NSTEP = 1976 TIME(PS) = 1.976 TEMP(K) = 633.44 PRESS = 0.0 Etot = 6.1802 EKtot = 3.7763 EPtot = 2.4039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6831 EAMBER (non-restraint) = -0.2792 ------------------------------------------------------------------------------ NSTEP = 1977 TIME(PS) = 1.977 TEMP(K) = 654.23 PRESS = 0.0 Etot = 6.3048 EKtot = 3.9002 EPtot = 2.4046 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2787 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6832 EAMBER (non-restraint) = -0.2787 ------------------------------------------------------------------------------ NSTEP = 1978 TIME(PS) = 1.978 TEMP(K) = 686.93 PRESS = 0.0 Etot = 6.5005 EKtot = 4.0952 EPtot = 2.4053 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2781 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6834 EAMBER (non-restraint) = -0.2781 ------------------------------------------------------------------------------ NSTEP = 1979 TIME(PS) = 1.979 TEMP(K) = 714.77 PRESS = 0.0 Etot = 6.6669 EKtot = 4.2612 EPtot = 2.4057 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2776 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6832 EAMBER (non-restraint) = -0.2776 ------------------------------------------------------------------------------ NSTEP = 1980 TIME(PS) = 1.980 TEMP(K) = 732.98 PRESS = 0.0 Etot = 6.7758 EKtot = 4.3697 EPtot = 2.4061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2770 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6831 EAMBER (non-restraint) = -0.2770 ------------------------------------------------------------------------------ NSTEP = 1981 TIME(PS) = 1.981 TEMP(K) = 738.28 PRESS = 0.0 Etot = 6.8079 EKtot = 4.4013 EPtot = 2.4065 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2764 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6829 EAMBER (non-restraint) = -0.2764 ------------------------------------------------------------------------------ NSTEP = 1982 TIME(PS) = 1.982 TEMP(K) = 735.71 PRESS = 0.0 Etot = 6.7928 EKtot = 4.3860 EPtot = 2.4068 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2757 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6826 EAMBER (non-restraint) = -0.2757 ------------------------------------------------------------------------------ NSTEP = 1983 TIME(PS) = 1.983 TEMP(K) = 741.08 PRESS = 0.0 Etot = 6.8253 EKtot = 4.4180 EPtot = 2.4073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2751 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6825 EAMBER (non-restraint) = -0.2751 ------------------------------------------------------------------------------ NSTEP = 1984 TIME(PS) = 1.984 TEMP(K) = 733.50 PRESS = 0.0 Etot = 6.7804 EKtot = 4.3728 EPtot = 2.4076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2745 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6821 EAMBER (non-restraint) = -0.2745 ------------------------------------------------------------------------------ NSTEP = 1985 TIME(PS) = 1.985 TEMP(K) = 721.62 PRESS = 0.0 Etot = 6.7100 EKtot = 4.3020 EPtot = 2.4080 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2740 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6819 EAMBER (non-restraint) = -0.2740 ------------------------------------------------------------------------------ NSTEP = 1986 TIME(PS) = 1.986 TEMP(K) = 716.52 PRESS = 0.0 Etot = 6.6798 EKtot = 4.2716 EPtot = 2.4082 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2734 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6816 EAMBER (non-restraint) = -0.2734 ------------------------------------------------------------------------------ NSTEP = 1987 TIME(PS) = 1.987 TEMP(K) = 722.79 PRESS = 0.0 Etot = 6.7176 EKtot = 4.3090 EPtot = 2.4086 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2728 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6814 EAMBER (non-restraint) = -0.2728 ------------------------------------------------------------------------------ NSTEP = 1988 TIME(PS) = 1.988 TEMP(K) = 721.01 PRESS = 0.0 Etot = 6.7074 EKtot = 4.2984 EPtot = 2.4090 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2723 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6813 EAMBER (non-restraint) = -0.2723 ------------------------------------------------------------------------------ NSTEP = 1989 TIME(PS) = 1.989 TEMP(K) = 706.23 PRESS = 0.0 Etot = 6.6197 EKtot = 4.2103 EPtot = 2.4094 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2717 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6811 EAMBER (non-restraint) = -0.2717 ------------------------------------------------------------------------------ NSTEP = 1990 TIME(PS) = 1.990 TEMP(K) = 690.45 PRESS = 0.0 Etot = 6.5262 EKtot = 4.1161 EPtot = 2.4101 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2711 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6812 EAMBER (non-restraint) = -0.2711 ------------------------------------------------------------------------------ NSTEP = 1991 TIME(PS) = 1.991 TEMP(K) = 673.92 PRESS = 0.0 Etot = 6.4285 EKtot = 4.0177 EPtot = 2.4108 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6814 EAMBER (non-restraint) = -0.2706 ------------------------------------------------------------------------------ NSTEP = 1992 TIME(PS) = 1.992 TEMP(K) = 655.16 PRESS = 0.0 Etot = 6.3169 EKtot = 3.9058 EPtot = 2.4111 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2701 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6812 EAMBER (non-restraint) = -0.2701 ------------------------------------------------------------------------------ NSTEP = 1993 TIME(PS) = 1.993 TEMP(K) = 653.98 PRESS = 0.0 Etot = 6.3100 EKtot = 3.8988 EPtot = 2.4112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2696 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6808 EAMBER (non-restraint) = -0.2696 ------------------------------------------------------------------------------ NSTEP = 1994 TIME(PS) = 1.994 TEMP(K) = 661.10 PRESS = 0.0 Etot = 6.3524 EKtot = 3.9412 EPtot = 2.4112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2690 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6803 EAMBER (non-restraint) = -0.2690 ------------------------------------------------------------------------------ NSTEP = 1995 TIME(PS) = 1.995 TEMP(K) = 637.04 PRESS = 0.0 Etot = 6.2094 EKtot = 3.7978 EPtot = 2.4116 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2685 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6801 EAMBER (non-restraint) = -0.2685 ------------------------------------------------------------------------------ NSTEP = 1996 TIME(PS) = 1.996 TEMP(K) = 612.13 PRESS = 0.0 Etot = 6.0609 EKtot = 3.6492 EPtot = 2.4116 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2680 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6796 EAMBER (non-restraint) = -0.2680 ------------------------------------------------------------------------------ NSTEP = 1997 TIME(PS) = 1.997 TEMP(K) = 597.08 PRESS = 0.0 Etot = 5.9712 EKtot = 3.5595 EPtot = 2.4117 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2675 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6792 EAMBER (non-restraint) = -0.2675 ------------------------------------------------------------------------------ NSTEP = 1998 TIME(PS) = 1.998 TEMP(K) = 597.24 PRESS = 0.0 Etot = 5.9724 EKtot = 3.5605 EPtot = 2.4119 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2669 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6788 EAMBER (non-restraint) = -0.2669 ------------------------------------------------------------------------------ NSTEP = 1999 TIME(PS) = 1.999 TEMP(K) = 605.25 PRESS = 0.0 Etot = 6.0204 EKtot = 3.6082 EPtot = 2.4122 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2664 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6785 EAMBER (non-restraint) = -0.2664 ------------------------------------------------------------------------------ | RE_POSITION Moving by 0.078882 -3.548304 -0.614189 NSTEP = 2000 TIME(PS) = 2.000 TEMP(K) = 601.24 PRESS = 0.0 Etot = 5.9968 EKtot = 3.5844 EPtot = 2.4124 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6782 EAMBER (non-restraint) = -0.2658 ------------------------------------------------------------------------------ NSTEP = 2001 TIME(PS) = 2.001 TEMP(K) = 597.00 PRESS = 0.0 Etot = 4.9582 EKtot = 3.5590 EPtot = 1.3992 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2652 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6644 EAMBER (non-restraint) = -0.2652 ------------------------------------------------------------------------------ NSTEP = 2002 TIME(PS) = 2.002 TEMP(K) = 586.60 PRESS = 0.0 Etot = 4.8911 EKtot = 3.4971 EPtot = 1.3940 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2647 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6587 EAMBER (non-restraint) = -0.2647 ------------------------------------------------------------------------------ NSTEP = 2003 TIME(PS) = 2.003 TEMP(K) = 553.45 PRESS = 0.0 Etot = 4.6885 EKtot = 3.2994 EPtot = 1.3891 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2641 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6532 EAMBER (non-restraint) = -0.2641 ------------------------------------------------------------------------------ NSTEP = 2004 TIME(PS) = 2.004 TEMP(K) = 513.34 PRESS = 0.0 Etot = 4.4446 EKtot = 3.0603 EPtot = 1.3843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2636 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6479 EAMBER (non-restraint) = -0.2636 ------------------------------------------------------------------------------ NSTEP = 2005 TIME(PS) = 2.005 TEMP(K) = 481.06 PRESS = 0.0 Etot = 4.2477 EKtot = 2.8679 EPtot = 1.3798 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2630 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6429 EAMBER (non-restraint) = -0.2630 ------------------------------------------------------------------------------ NSTEP = 2006 TIME(PS) = 2.006 TEMP(K) = 463.31 PRESS = 0.0 Etot = 4.1375 EKtot = 2.7620 EPtot = 1.3755 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2625 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6380 EAMBER (non-restraint) = -0.2625 ------------------------------------------------------------------------------ NSTEP = 2007 TIME(PS) = 2.007 TEMP(K) = 471.17 PRESS = 0.0 Etot = 4.1798 EKtot = 2.8089 EPtot = 1.3709 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2620 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6330 EAMBER (non-restraint) = -0.2620 ------------------------------------------------------------------------------ NSTEP = 2008 TIME(PS) = 2.008 TEMP(K) = 489.56 PRESS = 0.0 Etot = 4.2847 EKtot = 2.9186 EPtot = 1.3661 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2615 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6277 EAMBER (non-restraint) = -0.2615 ------------------------------------------------------------------------------ NSTEP = 2009 TIME(PS) = 2.009 TEMP(K) = 503.88 PRESS = 0.0 Etot = 4.3651 EKtot = 3.0039 EPtot = 1.3612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2611 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6223 EAMBER (non-restraint) = -0.2611 ------------------------------------------------------------------------------ NSTEP = 2010 TIME(PS) = 2.010 TEMP(K) = 528.48 PRESS = 0.0 Etot = 4.5068 EKtot = 3.1506 EPtot = 1.3563 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2606 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6169 EAMBER (non-restraint) = -0.2606 ------------------------------------------------------------------------------ NSTEP = 2011 TIME(PS) = 2.011 TEMP(K) = 536.28 PRESS = 0.0 Etot = 4.5482 EKtot = 3.1971 EPtot = 1.3511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2601 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6112 EAMBER (non-restraint) = -0.2601 ------------------------------------------------------------------------------ NSTEP = 2012 TIME(PS) = 2.012 TEMP(K) = 522.91 PRESS = 0.0 Etot = 4.4633 EKtot = 3.1174 EPtot = 1.3460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2596 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6056 EAMBER (non-restraint) = -0.2596 ------------------------------------------------------------------------------ NSTEP = 2013 TIME(PS) = 2.013 TEMP(K) = 513.40 PRESS = 0.0 Etot = 4.4015 EKtot = 3.0607 EPtot = 1.3408 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2592 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6000 EAMBER (non-restraint) = -0.2592 ------------------------------------------------------------------------------ NSTEP = 2014 TIME(PS) = 2.014 TEMP(K) = 513.66 PRESS = 0.0 Etot = 4.3981 EKtot = 3.0622 EPtot = 1.3358 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2587 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5946 EAMBER (non-restraint) = -0.2587 ------------------------------------------------------------------------------ NSTEP = 2015 TIME(PS) = 2.015 TEMP(K) = 525.18 PRESS = 0.0 Etot = 4.4618 EKtot = 3.1309 EPtot = 1.3309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2583 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5892 EAMBER (non-restraint) = -0.2583 ------------------------------------------------------------------------------ NSTEP = 2016 TIME(PS) = 2.016 TEMP(K) = 513.76 PRESS = 0.0 Etot = 4.3889 EKtot = 3.0628 EPtot = 1.3260 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2578 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5838 EAMBER (non-restraint) = -0.2578 ------------------------------------------------------------------------------ NSTEP = 2017 TIME(PS) = 2.017 TEMP(K) = 496.63 PRESS = 0.0 Etot = 4.2821 EKtot = 2.9607 EPtot = 1.3214 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5787 EAMBER (non-restraint) = -0.2573 ------------------------------------------------------------------------------ NSTEP = 2018 TIME(PS) = 2.018 TEMP(K) = 467.97 PRESS = 0.0 Etot = 4.1066 EKtot = 2.7899 EPtot = 1.3168 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2568 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5736 EAMBER (non-restraint) = -0.2568 ------------------------------------------------------------------------------ NSTEP = 2019 TIME(PS) = 2.019 TEMP(K) = 440.64 PRESS = 0.0 Etot = 3.9394 EKtot = 2.6269 EPtot = 1.3125 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2563 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5688 EAMBER (non-restraint) = -0.2563 ------------------------------------------------------------------------------ NSTEP = 2020 TIME(PS) = 2.020 TEMP(K) = 437.47 PRESS = 0.0 Etot = 3.9163 EKtot = 2.6080 EPtot = 1.3083 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2558 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5641 EAMBER (non-restraint) = -0.2558 ------------------------------------------------------------------------------ NSTEP = 2021 TIME(PS) = 2.021 TEMP(K) = 457.32 PRESS = 0.0 Etot = 4.0302 EKtot = 2.7264 EPtot = 1.3039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2554 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5593 EAMBER (non-restraint) = -0.2554 ------------------------------------------------------------------------------ NSTEP = 2022 TIME(PS) = 2.022 TEMP(K) = 467.52 PRESS = 0.0 Etot = 4.0867 EKtot = 2.7871 EPtot = 1.2995 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2549 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5544 EAMBER (non-restraint) = -0.2549 ------------------------------------------------------------------------------ NSTEP = 2023 TIME(PS) = 2.023 TEMP(K) = 462.86 PRESS = 0.0 Etot = 4.0548 EKtot = 2.7594 EPtot = 1.2954 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2544 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5497 EAMBER (non-restraint) = -0.2544 ------------------------------------------------------------------------------ NSTEP = 2024 TIME(PS) = 2.024 TEMP(K) = 478.02 PRESS = 0.0 Etot = 4.1410 EKtot = 2.8497 EPtot = 1.2913 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2538 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5451 EAMBER (non-restraint) = -0.2538 ------------------------------------------------------------------------------ NSTEP = 2025 TIME(PS) = 2.025 TEMP(K) = 491.06 PRESS = 0.0 Etot = 4.2149 EKtot = 2.9275 EPtot = 1.2874 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2532 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5407 EAMBER (non-restraint) = -0.2532 ------------------------------------------------------------------------------ NSTEP = 2026 TIME(PS) = 2.026 TEMP(K) = 492.57 PRESS = 0.0 Etot = 4.2198 EKtot = 2.9365 EPtot = 1.2833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2527 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5360 EAMBER (non-restraint) = -0.2527 ------------------------------------------------------------------------------ NSTEP = 2027 TIME(PS) = 2.027 TEMP(K) = 494.91 PRESS = 0.0 Etot = 4.2297 EKtot = 2.9504 EPtot = 1.2792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2521 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5313 EAMBER (non-restraint) = -0.2521 ------------------------------------------------------------------------------ NSTEP = 2028 TIME(PS) = 2.028 TEMP(K) = 508.03 PRESS = 0.0 Etot = 4.3039 EKtot = 3.0286 EPtot = 1.2753 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2515 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5268 EAMBER (non-restraint) = -0.2515 ------------------------------------------------------------------------------ NSTEP = 2029 TIME(PS) = 2.029 TEMP(K) = 517.01 PRESS = 0.0 Etot = 4.3535 EKtot = 3.0822 EPtot = 1.2713 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2509 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5222 EAMBER (non-restraint) = -0.2509 ------------------------------------------------------------------------------ NSTEP = 2030 TIME(PS) = 2.030 TEMP(K) = 512.58 PRESS = 0.0 Etot = 4.3232 EKtot = 3.0558 EPtot = 1.2674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2503 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5177 EAMBER (non-restraint) = -0.2503 ------------------------------------------------------------------------------ NSTEP = 2031 TIME(PS) = 2.031 TEMP(K) = 506.43 PRESS = 0.0 Etot = 4.2825 EKtot = 3.0191 EPtot = 1.2634 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2498 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5131 EAMBER (non-restraint) = -0.2498 ------------------------------------------------------------------------------ NSTEP = 2032 TIME(PS) = 2.032 TEMP(K) = 497.76 PRESS = 0.0 Etot = 4.2268 EKtot = 2.9674 EPtot = 1.2594 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5086 EAMBER (non-restraint) = -0.2492 ------------------------------------------------------------------------------ NSTEP = 2033 TIME(PS) = 2.033 TEMP(K) = 503.13 PRESS = 0.0 Etot = 4.2549 EKtot = 2.9994 EPtot = 1.2554 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2487 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5041 EAMBER (non-restraint) = -0.2487 ------------------------------------------------------------------------------ NSTEP = 2034 TIME(PS) = 2.034 TEMP(K) = 520.64 PRESS = 0.0 Etot = 4.3553 EKtot = 3.1039 EPtot = 1.2515 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2481 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4995 EAMBER (non-restraint) = -0.2481 ------------------------------------------------------------------------------ NSTEP = 2035 TIME(PS) = 2.035 TEMP(K) = 515.11 PRESS = 0.0 Etot = 4.3183 EKtot = 3.0709 EPtot = 1.2475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4949 EAMBER (non-restraint) = -0.2475 ------------------------------------------------------------------------------ NSTEP = 2036 TIME(PS) = 2.036 TEMP(K) = 485.95 PRESS = 0.0 Etot = 4.1407 EKtot = 2.8970 EPtot = 1.2437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4906 EAMBER (non-restraint) = -0.2469 ------------------------------------------------------------------------------ NSTEP = 2037 TIME(PS) = 2.037 TEMP(K) = 462.63 PRESS = 0.0 Etot = 3.9982 EKtot = 2.7580 EPtot = 1.2401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2463 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4864 EAMBER (non-restraint) = -0.2463 ------------------------------------------------------------------------------ NSTEP = 2038 TIME(PS) = 2.038 TEMP(K) = 464.59 PRESS = 0.0 Etot = 4.0065 EKtot = 2.7697 EPtot = 1.2369 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2457 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4826 EAMBER (non-restraint) = -0.2457 ------------------------------------------------------------------------------ NSTEP = 2039 TIME(PS) = 2.039 TEMP(K) = 488.46 PRESS = 0.0 Etot = 4.1455 EKtot = 2.9120 EPtot = 1.2335 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2451 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4786 EAMBER (non-restraint) = -0.2451 ------------------------------------------------------------------------------ NSTEP = 2040 TIME(PS) = 2.040 TEMP(K) = 515.81 PRESS = 0.0 Etot = 4.3052 EKtot = 3.0750 EPtot = 1.2302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2445 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4747 EAMBER (non-restraint) = -0.2445 ------------------------------------------------------------------------------ NSTEP = 2041 TIME(PS) = 2.041 TEMP(K) = 526.43 PRESS = 0.0 Etot = 4.3649 EKtot = 3.1383 EPtot = 1.2266 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4705 EAMBER (non-restraint) = -0.2439 ------------------------------------------------------------------------------ NSTEP = 2042 TIME(PS) = 2.042 TEMP(K) = 516.17 PRESS = 0.0 Etot = 4.3003 EKtot = 3.0772 EPtot = 1.2231 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2433 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4664 EAMBER (non-restraint) = -0.2433 ------------------------------------------------------------------------------ NSTEP = 2043 TIME(PS) = 2.043 TEMP(K) = 500.79 PRESS = 0.0 Etot = 4.2052 EKtot = 2.9855 EPtot = 1.2197 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2427 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4623 EAMBER (non-restraint) = -0.2427 ------------------------------------------------------------------------------ NSTEP = 2044 TIME(PS) = 2.044 TEMP(K) = 484.66 PRESS = 0.0 Etot = 4.1058 EKtot = 2.8893 EPtot = 1.2164 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2421 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4585 EAMBER (non-restraint) = -0.2421 ------------------------------------------------------------------------------ NSTEP = 2045 TIME(PS) = 2.045 TEMP(K) = 480.33 PRESS = 0.0 Etot = 4.0768 EKtot = 2.8635 EPtot = 1.2133 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2415 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4548 EAMBER (non-restraint) = -0.2415 ------------------------------------------------------------------------------ NSTEP = 2046 TIME(PS) = 2.046 TEMP(K) = 491.06 PRESS = 0.0 Etot = 4.1376 EKtot = 2.9275 EPtot = 1.2101 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2409 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4510 EAMBER (non-restraint) = -0.2409 ------------------------------------------------------------------------------ NSTEP = 2047 TIME(PS) = 2.047 TEMP(K) = 500.36 PRESS = 0.0 Etot = 4.1900 EKtot = 2.9829 EPtot = 1.2070 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4473 EAMBER (non-restraint) = -0.2403 ------------------------------------------------------------------------------ NSTEP = 2048 TIME(PS) = 2.048 TEMP(K) = 501.71 PRESS = 0.0 Etot = 4.1949 EKtot = 2.9910 EPtot = 1.2040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4436 EAMBER (non-restraint) = -0.2396 ------------------------------------------------------------------------------ NSTEP = 2049 TIME(PS) = 2.049 TEMP(K) = 504.29 PRESS = 0.0 Etot = 4.2072 EKtot = 3.0064 EPtot = 1.2008 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4398 EAMBER (non-restraint) = -0.2390 ------------------------------------------------------------------------------ NSTEP = 2050 TIME(PS) = 2.050 TEMP(K) = 512.63 PRESS = 0.0 Etot = 4.2537 EKtot = 3.0561 EPtot = 1.1977 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2384 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4361 EAMBER (non-restraint) = -0.2384 ------------------------------------------------------------------------------ NSTEP = 2051 TIME(PS) = 2.051 TEMP(K) = 518.39 PRESS = 0.0 Etot = 4.2847 EKtot = 3.0904 EPtot = 1.1943 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2378 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4321 EAMBER (non-restraint) = -0.2378 ------------------------------------------------------------------------------ NSTEP = 2052 TIME(PS) = 2.052 TEMP(K) = 529.46 PRESS = 0.0 Etot = 4.3472 EKtot = 3.1564 EPtot = 1.1908 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4280 EAMBER (non-restraint) = -0.2372 ------------------------------------------------------------------------------ NSTEP = 2053 TIME(PS) = 2.053 TEMP(K) = 565.01 PRESS = 0.0 Etot = 4.5558 EKtot = 3.3684 EPtot = 1.1874 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4240 EAMBER (non-restraint) = -0.2366 ------------------------------------------------------------------------------ NSTEP = 2054 TIME(PS) = 2.054 TEMP(K) = 608.25 PRESS = 0.0 Etot = 4.8099 EKtot = 3.6262 EPtot = 1.1838 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4198 EAMBER (non-restraint) = -0.2360 ------------------------------------------------------------------------------ NSTEP = 2055 TIME(PS) = 2.055 TEMP(K) = 604.69 PRESS = 0.0 Etot = 4.7851 EKtot = 3.6049 EPtot = 1.1802 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4155 EAMBER (non-restraint) = -0.2353 ------------------------------------------------------------------------------ NSTEP = 2056 TIME(PS) = 2.056 TEMP(K) = 582.10 PRESS = 0.0 Etot = 4.6467 EKtot = 3.4702 EPtot = 1.1764 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4112 EAMBER (non-restraint) = -0.2347 ------------------------------------------------------------------------------ NSTEP = 2057 TIME(PS) = 2.057 TEMP(K) = 582.96 PRESS = 0.0 Etot = 4.6483 EKtot = 3.4753 EPtot = 1.1729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4070 EAMBER (non-restraint) = -0.2341 ------------------------------------------------------------------------------ NSTEP = 2058 TIME(PS) = 2.058 TEMP(K) = 607.44 PRESS = 0.0 Etot = 4.7907 EKtot = 3.6213 EPtot = 1.1693 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2335 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4028 EAMBER (non-restraint) = -0.2335 ------------------------------------------------------------------------------ NSTEP = 2059 TIME(PS) = 2.059 TEMP(K) = 637.96 PRESS = 0.0 Etot = 4.9689 EKtot = 3.8033 EPtot = 1.1656 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2329 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3985 EAMBER (non-restraint) = -0.2329 ------------------------------------------------------------------------------ NSTEP = 2060 TIME(PS) = 2.060 TEMP(K) = 649.70 PRESS = 0.0 Etot = 5.0352 EKtot = 3.8732 EPtot = 1.1620 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2322 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3942 EAMBER (non-restraint) = -0.2322 ------------------------------------------------------------------------------ NSTEP = 2061 TIME(PS) = 2.061 TEMP(K) = 629.03 PRESS = 0.0 Etot = 4.9084 EKtot = 3.7500 EPtot = 1.1584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3900 EAMBER (non-restraint) = -0.2316 ------------------------------------------------------------------------------ NSTEP = 2062 TIME(PS) = 2.062 TEMP(K) = 605.77 PRESS = 0.0 Etot = 4.7663 EKtot = 3.6114 EPtot = 1.1549 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2310 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3859 EAMBER (non-restraint) = -0.2310 ------------------------------------------------------------------------------ NSTEP = 2063 TIME(PS) = 2.063 TEMP(K) = 603.28 PRESS = 0.0 Etot = 4.7481 EKtot = 3.5965 EPtot = 1.1516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2303 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3819 EAMBER (non-restraint) = -0.2303 ------------------------------------------------------------------------------ NSTEP = 2064 TIME(PS) = 2.064 TEMP(K) = 613.66 PRESS = 0.0 Etot = 4.8066 EKtot = 3.6584 EPtot = 1.1482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3780 EAMBER (non-restraint) = -0.2297 ------------------------------------------------------------------------------ NSTEP = 2065 TIME(PS) = 2.065 TEMP(K) = 609.73 PRESS = 0.0 Etot = 4.7798 EKtot = 3.6349 EPtot = 1.1449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3740 EAMBER (non-restraint) = -0.2291 ------------------------------------------------------------------------------ NSTEP = 2066 TIME(PS) = 2.066 TEMP(K) = 585.55 PRESS = 0.0 Etot = 4.6323 EKtot = 3.4908 EPtot = 1.1415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3700 EAMBER (non-restraint) = -0.2285 ------------------------------------------------------------------------------ NSTEP = 2067 TIME(PS) = 2.067 TEMP(K) = 582.32 PRESS = 0.0 Etot = 4.6095 EKtot = 3.4715 EPtot = 1.1380 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3659 EAMBER (non-restraint) = -0.2279 ------------------------------------------------------------------------------ NSTEP = 2068 TIME(PS) = 2.068 TEMP(K) = 593.79 PRESS = 0.0 Etot = 4.6744 EKtot = 3.5399 EPtot = 1.1345 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3618 EAMBER (non-restraint) = -0.2274 ------------------------------------------------------------------------------ NSTEP = 2069 TIME(PS) = 2.069 TEMP(K) = 596.60 PRESS = 0.0 Etot = 4.6879 EKtot = 3.5567 EPtot = 1.1312 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2268 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3580 EAMBER (non-restraint) = -0.2268 ------------------------------------------------------------------------------ NSTEP = 2070 TIME(PS) = 2.070 TEMP(K) = 605.37 PRESS = 0.0 Etot = 4.7370 EKtot = 3.6090 EPtot = 1.1280 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2262 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3542 EAMBER (non-restraint) = -0.2262 ------------------------------------------------------------------------------ NSTEP = 2071 TIME(PS) = 2.071 TEMP(K) = 611.39 PRESS = 0.0 Etot = 4.7696 EKtot = 3.6449 EPtot = 1.1247 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2256 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3503 EAMBER (non-restraint) = -0.2256 ------------------------------------------------------------------------------ NSTEP = 2072 TIME(PS) = 2.072 TEMP(K) = 594.93 PRESS = 0.0 Etot = 4.6683 EKtot = 3.5467 EPtot = 1.1216 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3465 EAMBER (non-restraint) = -0.2250 ------------------------------------------------------------------------------ NSTEP = 2073 TIME(PS) = 2.073 TEMP(K) = 596.48 PRESS = 0.0 Etot = 4.6745 EKtot = 3.5559 EPtot = 1.1185 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2244 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3429 EAMBER (non-restraint) = -0.2244 ------------------------------------------------------------------------------ NSTEP = 2074 TIME(PS) = 2.074 TEMP(K) = 603.39 PRESS = 0.0 Etot = 4.7125 EKtot = 3.5971 EPtot = 1.1154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3391 EAMBER (non-restraint) = -0.2238 ------------------------------------------------------------------------------ NSTEP = 2075 TIME(PS) = 2.075 TEMP(K) = 613.61 PRESS = 0.0 Etot = 4.7703 EKtot = 3.6581 EPtot = 1.1122 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3354 EAMBER (non-restraint) = -0.2232 ------------------------------------------------------------------------------ NSTEP = 2076 TIME(PS) = 2.076 TEMP(K) = 626.00 PRESS = 0.0 Etot = 4.8409 EKtot = 3.7319 EPtot = 1.1090 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2226 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3316 EAMBER (non-restraint) = -0.2226 ------------------------------------------------------------------------------ NSTEP = 2077 TIME(PS) = 2.077 TEMP(K) = 627.60 PRESS = 0.0 Etot = 4.8473 EKtot = 3.7415 EPtot = 1.1058 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3278 EAMBER (non-restraint) = -0.2220 ------------------------------------------------------------------------------ NSTEP = 2078 TIME(PS) = 2.078 TEMP(K) = 614.10 PRESS = 0.0 Etot = 4.7638 EKtot = 3.6610 EPtot = 1.1027 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2213 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3241 EAMBER (non-restraint) = -0.2213 ------------------------------------------------------------------------------ NSTEP = 2079 TIME(PS) = 2.079 TEMP(K) = 598.01 PRESS = 0.0 Etot = 4.6646 EKtot = 3.5651 EPtot = 1.0995 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2208 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3203 EAMBER (non-restraint) = -0.2208 ------------------------------------------------------------------------------ NSTEP = 2080 TIME(PS) = 2.080 TEMP(K) = 612.03 PRESS = 0.0 Etot = 4.7449 EKtot = 3.6486 EPtot = 1.0963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2202 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3165 EAMBER (non-restraint) = -0.2202 ------------------------------------------------------------------------------ NSTEP = 2081 TIME(PS) = 2.081 TEMP(K) = 619.17 PRESS = 0.0 Etot = 4.7842 EKtot = 3.6912 EPtot = 1.0930 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2197 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3127 EAMBER (non-restraint) = -0.2197 ------------------------------------------------------------------------------ NSTEP = 2082 TIME(PS) = 2.082 TEMP(K) = 589.22 PRESS = 0.0 Etot = 4.6024 EKtot = 3.5126 EPtot = 1.0898 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2191 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3089 EAMBER (non-restraint) = -0.2191 ------------------------------------------------------------------------------ NSTEP = 2083 TIME(PS) = 2.083 TEMP(K) = 572.00 PRESS = 0.0 Etot = 4.4966 EKtot = 3.4100 EPtot = 1.0866 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2186 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3052 EAMBER (non-restraint) = -0.2186 ------------------------------------------------------------------------------ NSTEP = 2084 TIME(PS) = 2.084 TEMP(K) = 565.24 PRESS = 0.0 Etot = 4.4531 EKtot = 3.3697 EPtot = 1.0833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2180 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3014 EAMBER (non-restraint) = -0.2180 ------------------------------------------------------------------------------ NSTEP = 2085 TIME(PS) = 2.085 TEMP(K) = 554.78 PRESS = 0.0 Etot = 4.3875 EKtot = 3.3073 EPtot = 1.0802 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2175 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2977 EAMBER (non-restraint) = -0.2175 ------------------------------------------------------------------------------ NSTEP = 2086 TIME(PS) = 2.086 TEMP(K) = 546.61 PRESS = 0.0 Etot = 4.3357 EKtot = 3.2586 EPtot = 1.0771 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2170 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2941 EAMBER (non-restraint) = -0.2170 ------------------------------------------------------------------------------ NSTEP = 2087 TIME(PS) = 2.087 TEMP(K) = 530.83 PRESS = 0.0 Etot = 4.2387 EKtot = 3.1646 EPtot = 1.0741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2165 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2906 EAMBER (non-restraint) = -0.2165 ------------------------------------------------------------------------------ NSTEP = 2088 TIME(PS) = 2.088 TEMP(K) = 535.88 PRESS = 0.0 Etot = 4.2658 EKtot = 3.1947 EPtot = 1.0711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2870 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 2089 TIME(PS) = 2.089 TEMP(K) = 538.84 PRESS = 0.0 Etot = 4.2802 EKtot = 3.2123 EPtot = 1.0678 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2155 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2833 EAMBER (non-restraint) = -0.2155 ------------------------------------------------------------------------------ NSTEP = 2090 TIME(PS) = 2.090 TEMP(K) = 521.77 PRESS = 0.0 Etot = 4.1753 EKtot = 3.1105 EPtot = 1.0648 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2150 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2798 EAMBER (non-restraint) = -0.2150 ------------------------------------------------------------------------------ NSTEP = 2091 TIME(PS) = 2.091 TEMP(K) = 512.41 PRESS = 0.0 Etot = 4.1169 EKtot = 3.0548 EPtot = 1.0621 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2145 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2766 EAMBER (non-restraint) = -0.2145 ------------------------------------------------------------------------------ NSTEP = 2092 TIME(PS) = 2.092 TEMP(K) = 526.93 PRESS = 0.0 Etot = 4.2007 EKtot = 3.1413 EPtot = 1.0594 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2141 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2734 EAMBER (non-restraint) = -0.2141 ------------------------------------------------------------------------------ NSTEP = 2093 TIME(PS) = 2.093 TEMP(K) = 537.07 PRESS = 0.0 Etot = 4.2585 EKtot = 3.2018 EPtot = 1.0567 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2136 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2703 EAMBER (non-restraint) = -0.2136 ------------------------------------------------------------------------------ NSTEP = 2094 TIME(PS) = 2.094 TEMP(K) = 525.86 PRESS = 0.0 Etot = 4.1890 EKtot = 3.1350 EPtot = 1.0541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2131 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2671 EAMBER (non-restraint) = -0.2131 ------------------------------------------------------------------------------ NSTEP = 2095 TIME(PS) = 2.095 TEMP(K) = 518.01 PRESS = 0.0 Etot = 4.1398 EKtot = 3.0882 EPtot = 1.0516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2126 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2641 EAMBER (non-restraint) = -0.2126 ------------------------------------------------------------------------------ NSTEP = 2096 TIME(PS) = 2.096 TEMP(K) = 531.43 PRESS = 0.0 Etot = 4.2173 EKtot = 3.1682 EPtot = 1.0491 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2120 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2612 EAMBER (non-restraint) = -0.2120 ------------------------------------------------------------------------------ NSTEP = 2097 TIME(PS) = 2.097 TEMP(K) = 554.01 PRESS = 0.0 Etot = 4.3494 EKtot = 3.3028 EPtot = 1.0467 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2115 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2582 EAMBER (non-restraint) = -0.2115 ------------------------------------------------------------------------------ NSTEP = 2098 TIME(PS) = 2.098 TEMP(K) = 564.64 PRESS = 0.0 Etot = 4.4104 EKtot = 3.3662 EPtot = 1.0442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2110 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2552 EAMBER (non-restraint) = -0.2110 ------------------------------------------------------------------------------ NSTEP = 2099 TIME(PS) = 2.099 TEMP(K) = 566.36 PRESS = 0.0 Etot = 4.4180 EKtot = 3.3764 EPtot = 1.0416 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2104 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2520 EAMBER (non-restraint) = -0.2104 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 2.100 TEMP(K) = 573.19 PRESS = 0.0 Etot = 4.4560 EKtot = 3.4171 EPtot = 1.0388 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2099 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2488 EAMBER (non-restraint) = -0.2099 ------------------------------------------------------------------------------ NSTEP = 2101 TIME(PS) = 2.101 TEMP(K) = 579.37 PRESS = 0.0 Etot = 4.4900 EKtot = 3.4539 EPtot = 1.0360 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2094 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2454 EAMBER (non-restraint) = -0.2094 ------------------------------------------------------------------------------ NSTEP = 2102 TIME(PS) = 2.102 TEMP(K) = 588.69 PRESS = 0.0 Etot = 4.5429 EKtot = 3.5095 EPtot = 1.0334 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2089 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2423 EAMBER (non-restraint) = -0.2089 ------------------------------------------------------------------------------ NSTEP = 2103 TIME(PS) = 2.103 TEMP(K) = 586.38 PRESS = 0.0 Etot = 4.5266 EKtot = 3.4958 EPtot = 1.0309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2392 EAMBER (non-restraint) = -0.2083 ------------------------------------------------------------------------------ NSTEP = 2104 TIME(PS) = 2.104 TEMP(K) = 587.40 PRESS = 0.0 Etot = 4.5302 EKtot = 3.5018 EPtot = 1.0284 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2362 EAMBER (non-restraint) = -0.2078 ------------------------------------------------------------------------------ NSTEP = 2105 TIME(PS) = 2.105 TEMP(K) = 615.53 PRESS = 0.0 Etot = 4.6952 EKtot = 3.6695 EPtot = 1.0257 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2330 EAMBER (non-restraint) = -0.2073 ------------------------------------------------------------------------------ NSTEP = 2106 TIME(PS) = 2.106 TEMP(K) = 637.85 PRESS = 0.0 Etot = 4.8255 EKtot = 3.8026 EPtot = 1.0229 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2297 EAMBER (non-restraint) = -0.2068 ------------------------------------------------------------------------------ NSTEP = 2107 TIME(PS) = 2.107 TEMP(K) = 629.15 PRESS = 0.0 Etot = 4.7710 EKtot = 3.7508 EPtot = 1.0203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2265 EAMBER (non-restraint) = -0.2062 ------------------------------------------------------------------------------ NSTEP = 2108 TIME(PS) = 2.108 TEMP(K) = 597.18 PRESS = 0.0 Etot = 4.5778 EKtot = 3.5601 EPtot = 1.0177 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2057 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2234 EAMBER (non-restraint) = -0.2057 ------------------------------------------------------------------------------ NSTEP = 2109 TIME(PS) = 2.109 TEMP(K) = 586.58 PRESS = 0.0 Etot = 4.5120 EKtot = 3.4969 EPtot = 1.0150 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2052 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2202 EAMBER (non-restraint) = -0.2052 ------------------------------------------------------------------------------ NSTEP = 2110 TIME(PS) = 2.110 TEMP(K) = 590.23 PRESS = 0.0 Etot = 4.5311 EKtot = 3.5187 EPtot = 1.0124 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2046 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2170 EAMBER (non-restraint) = -0.2046 ------------------------------------------------------------------------------ NSTEP = 2111 TIME(PS) = 2.111 TEMP(K) = 587.33 PRESS = 0.0 Etot = 4.5112 EKtot = 3.5014 EPtot = 1.0098 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2041 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2139 EAMBER (non-restraint) = -0.2041 ------------------------------------------------------------------------------ NSTEP = 2112 TIME(PS) = 2.112 TEMP(K) = 584.18 PRESS = 0.0 Etot = 4.4899 EKtot = 3.4826 EPtot = 1.0073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2036 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2108 EAMBER (non-restraint) = -0.2036 ------------------------------------------------------------------------------ NSTEP = 2113 TIME(PS) = 2.113 TEMP(K) = 583.19 PRESS = 0.0 Etot = 4.4817 EKtot = 3.4768 EPtot = 1.0050 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2030 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2080 EAMBER (non-restraint) = -0.2030 ------------------------------------------------------------------------------ NSTEP = 2114 TIME(PS) = 2.114 TEMP(K) = 579.65 PRESS = 0.0 Etot = 4.4584 EKtot = 3.4556 EPtot = 1.0028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2025 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2053 EAMBER (non-restraint) = -0.2025 ------------------------------------------------------------------------------ NSTEP = 2115 TIME(PS) = 2.115 TEMP(K) = 566.68 PRESS = 0.0 Etot = 4.3789 EKtot = 3.3783 EPtot = 1.0006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2019 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2025 EAMBER (non-restraint) = -0.2019 ------------------------------------------------------------------------------ NSTEP = 2116 TIME(PS) = 2.116 TEMP(K) = 559.61 PRESS = 0.0 Etot = 4.3344 EKtot = 3.3362 EPtot = 0.9982 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2014 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1996 EAMBER (non-restraint) = -0.2014 ------------------------------------------------------------------------------ NSTEP = 2117 TIME(PS) = 2.117 TEMP(K) = 541.63 PRESS = 0.0 Etot = 4.2249 EKtot = 3.2290 EPtot = 0.9959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2009 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1968 EAMBER (non-restraint) = -0.2009 ------------------------------------------------------------------------------ NSTEP = 2118 TIME(PS) = 2.118 TEMP(K) = 505.55 PRESS = 0.0 Etot = 4.0077 EKtot = 3.0139 EPtot = 0.9938 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2004 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1941 EAMBER (non-restraint) = -0.2004 ------------------------------------------------------------------------------ NSTEP = 2119 TIME(PS) = 2.119 TEMP(K) = 474.03 PRESS = 0.0 Etot = 3.8177 EKtot = 2.8260 EPtot = 0.9917 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1916 EAMBER (non-restraint) = -0.1999 ------------------------------------------------------------------------------ NSTEP = 2120 TIME(PS) = 2.120 TEMP(K) = 470.80 PRESS = 0.0 Etot = 3.7964 EKtot = 2.8067 EPtot = 0.9897 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1891 EAMBER (non-restraint) = -0.1995 ------------------------------------------------------------------------------ NSTEP = 2121 TIME(PS) = 2.121 TEMP(K) = 487.38 PRESS = 0.0 Etot = 3.8931 EKtot = 2.9055 EPtot = 0.9875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1990 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1865 EAMBER (non-restraint) = -0.1990 ------------------------------------------------------------------------------ NSTEP = 2122 TIME(PS) = 2.122 TEMP(K) = 484.41 PRESS = 0.0 Etot = 3.8733 EKtot = 2.8879 EPtot = 0.9854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1985 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1840 EAMBER (non-restraint) = -0.1985 ------------------------------------------------------------------------------ NSTEP = 2123 TIME(PS) = 2.123 TEMP(K) = 477.68 PRESS = 0.0 Etot = 3.8312 EKtot = 2.8477 EPtot = 0.9835 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1981 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1816 EAMBER (non-restraint) = -0.1981 ------------------------------------------------------------------------------ NSTEP = 2124 TIME(PS) = 2.124 TEMP(K) = 483.32 PRESS = 0.0 Etot = 3.8630 EKtot = 2.8814 EPtot = 0.9816 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1976 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1792 EAMBER (non-restraint) = -0.1976 ------------------------------------------------------------------------------ NSTEP = 2125 TIME(PS) = 2.125 TEMP(K) = 488.70 PRESS = 0.0 Etot = 3.8930 EKtot = 2.9134 EPtot = 0.9796 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1767 EAMBER (non-restraint) = -0.1971 ------------------------------------------------------------------------------ NSTEP = 2126 TIME(PS) = 2.126 TEMP(K) = 492.85 PRESS = 0.0 Etot = 3.9157 EKtot = 2.9382 EPtot = 0.9775 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1742 EAMBER (non-restraint) = -0.1967 ------------------------------------------------------------------------------ NSTEP = 2127 TIME(PS) = 2.127 TEMP(K) = 492.05 PRESS = 0.0 Etot = 3.9091 EKtot = 2.9334 EPtot = 0.9756 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1962 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1718 EAMBER (non-restraint) = -0.1962 ------------------------------------------------------------------------------ NSTEP = 2128 TIME(PS) = 2.128 TEMP(K) = 490.49 PRESS = 0.0 Etot = 3.8980 EKtot = 2.9241 EPtot = 0.9739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1957 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1696 EAMBER (non-restraint) = -0.1957 ------------------------------------------------------------------------------ NSTEP = 2129 TIME(PS) = 2.129 TEMP(K) = 501.01 PRESS = 0.0 Etot = 3.9591 EKtot = 2.9868 EPtot = 0.9723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1952 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1675 EAMBER (non-restraint) = -0.1952 ------------------------------------------------------------------------------ NSTEP = 2130 TIME(PS) = 2.130 TEMP(K) = 501.24 PRESS = 0.0 Etot = 3.9589 EKtot = 2.9882 EPtot = 0.9707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1947 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1654 EAMBER (non-restraint) = -0.1947 ------------------------------------------------------------------------------ NSTEP = 2131 TIME(PS) = 2.131 TEMP(K) = 512.79 PRESS = 0.0 Etot = 4.0262 EKtot = 3.0570 EPtot = 0.9691 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1942 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1634 EAMBER (non-restraint) = -0.1942 ------------------------------------------------------------------------------ NSTEP = 2132 TIME(PS) = 2.132 TEMP(K) = 519.03 PRESS = 0.0 Etot = 4.0617 EKtot = 3.0942 EPtot = 0.9675 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1937 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1612 EAMBER (non-restraint) = -0.1937 ------------------------------------------------------------------------------ NSTEP = 2133 TIME(PS) = 2.133 TEMP(K) = 505.57 PRESS = 0.0 Etot = 3.9800 EKtot = 3.0140 EPtot = 0.9659 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1933 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1592 EAMBER (non-restraint) = -0.1933 ------------------------------------------------------------------------------ NSTEP = 2134 TIME(PS) = 2.134 TEMP(K) = 490.42 PRESS = 0.0 Etot = 3.8879 EKtot = 2.9237 EPtot = 0.9642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1928 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1570 EAMBER (non-restraint) = -0.1928 ------------------------------------------------------------------------------ NSTEP = 2135 TIME(PS) = 2.135 TEMP(K) = 478.59 PRESS = 0.0 Etot = 3.8157 EKtot = 2.8532 EPtot = 0.9626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1923 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1549 EAMBER (non-restraint) = -0.1923 ------------------------------------------------------------------------------ NSTEP = 2136 TIME(PS) = 2.136 TEMP(K) = 481.29 PRESS = 0.0 Etot = 3.8300 EKtot = 2.8692 EPtot = 0.9608 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1919 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1527 EAMBER (non-restraint) = -0.1919 ------------------------------------------------------------------------------ NSTEP = 2137 TIME(PS) = 2.137 TEMP(K) = 488.14 PRESS = 0.0 Etot = 3.8689 EKtot = 2.9101 EPtot = 0.9588 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1914 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1502 EAMBER (non-restraint) = -0.1914 ------------------------------------------------------------------------------ NSTEP = 2138 TIME(PS) = 2.138 TEMP(K) = 498.97 PRESS = 0.0 Etot = 3.9313 EKtot = 2.9746 EPtot = 0.9567 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1910 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1477 EAMBER (non-restraint) = -0.1910 ------------------------------------------------------------------------------ NSTEP = 2139 TIME(PS) = 2.139 TEMP(K) = 518.18 PRESS = 0.0 Etot = 4.0437 EKtot = 3.0892 EPtot = 0.9545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1906 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1451 EAMBER (non-restraint) = -0.1906 ------------------------------------------------------------------------------ NSTEP = 2140 TIME(PS) = 2.140 TEMP(K) = 536.97 PRESS = 0.0 Etot = 4.1537 EKtot = 3.2012 EPtot = 0.9524 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1901 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1425 EAMBER (non-restraint) = -0.1901 ------------------------------------------------------------------------------ NSTEP = 2141 TIME(PS) = 2.141 TEMP(K) = 531.94 PRESS = 0.0 Etot = 4.1216 EKtot = 3.1712 EPtot = 0.9504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1897 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1400 EAMBER (non-restraint) = -0.1897 ------------------------------------------------------------------------------ NSTEP = 2142 TIME(PS) = 2.142 TEMP(K) = 534.62 PRESS = 0.0 Etot = 4.1355 EKtot = 3.1872 EPtot = 0.9483 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1892 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1375 EAMBER (non-restraint) = -0.1892 ------------------------------------------------------------------------------ NSTEP = 2143 TIME(PS) = 2.143 TEMP(K) = 559.22 PRESS = 0.0 Etot = 4.2800 EKtot = 3.3338 EPtot = 0.9462 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1888 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1350 EAMBER (non-restraint) = -0.1888 ------------------------------------------------------------------------------ NSTEP = 2144 TIME(PS) = 2.144 TEMP(K) = 566.77 PRESS = 0.0 Etot = 4.3228 EKtot = 3.3789 EPtot = 0.9439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1884 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1323 EAMBER (non-restraint) = -0.1884 ------------------------------------------------------------------------------ NSTEP = 2145 TIME(PS) = 2.145 TEMP(K) = 543.14 PRESS = 0.0 Etot = 4.1795 EKtot = 3.2380 EPtot = 0.9415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1879 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1295 EAMBER (non-restraint) = -0.1879 ------------------------------------------------------------------------------ NSTEP = 2146 TIME(PS) = 2.146 TEMP(K) = 545.95 PRESS = 0.0 Etot = 4.1941 EKtot = 3.2547 EPtot = 0.9394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1875 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1269 EAMBER (non-restraint) = -0.1875 ------------------------------------------------------------------------------ NSTEP = 2147 TIME(PS) = 2.147 TEMP(K) = 571.27 PRESS = 0.0 Etot = 4.3429 EKtot = 3.4057 EPtot = 0.9373 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1871 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1244 EAMBER (non-restraint) = -0.1871 ------------------------------------------------------------------------------ NSTEP = 2148 TIME(PS) = 2.148 TEMP(K) = 574.88 PRESS = 0.0 Etot = 4.3627 EKtot = 3.4272 EPtot = 0.9354 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1866 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1220 EAMBER (non-restraint) = -0.1866 ------------------------------------------------------------------------------ NSTEP = 2149 TIME(PS) = 2.149 TEMP(K) = 546.61 PRESS = 0.0 Etot = 4.1925 EKtot = 3.2587 EPtot = 0.9338 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1861 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1200 EAMBER (non-restraint) = -0.1861 ------------------------------------------------------------------------------ NSTEP = 2150 TIME(PS) = 2.150 TEMP(K) = 524.71 PRESS = 0.0 Etot = 4.0604 EKtot = 3.1281 EPtot = 0.9323 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1857 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1179 EAMBER (non-restraint) = -0.1857 ------------------------------------------------------------------------------ NSTEP = 2151 TIME(PS) = 2.151 TEMP(K) = 544.87 PRESS = 0.0 Etot = 4.1790 EKtot = 3.2483 EPtot = 0.9308 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1852 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1160 EAMBER (non-restraint) = -0.1852 ------------------------------------------------------------------------------ NSTEP = 2152 TIME(PS) = 2.152 TEMP(K) = 548.68 PRESS = 0.0 Etot = 4.2003 EKtot = 3.2710 EPtot = 0.9293 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1847 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1140 EAMBER (non-restraint) = -0.1847 ------------------------------------------------------------------------------ NSTEP = 2153 TIME(PS) = 2.153 TEMP(K) = 529.29 PRESS = 0.0 Etot = 4.0831 EKtot = 3.1554 EPtot = 0.9277 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1842 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1119 EAMBER (non-restraint) = -0.1842 ------------------------------------------------------------------------------ NSTEP = 2154 TIME(PS) = 2.154 TEMP(K) = 531.63 PRESS = 0.0 Etot = 4.0954 EKtot = 3.1694 EPtot = 0.9261 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1838 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1098 EAMBER (non-restraint) = -0.1838 ------------------------------------------------------------------------------ NSTEP = 2155 TIME(PS) = 2.155 TEMP(K) = 544.01 PRESS = 0.0 Etot = 4.1674 EKtot = 3.2431 EPtot = 0.9243 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1833 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1076 EAMBER (non-restraint) = -0.1833 ------------------------------------------------------------------------------ NSTEP = 2156 TIME(PS) = 2.156 TEMP(K) = 539.77 PRESS = 0.0 Etot = 4.1403 EKtot = 3.2179 EPtot = 0.9224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1829 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1053 EAMBER (non-restraint) = -0.1829 ------------------------------------------------------------------------------ NSTEP = 2157 TIME(PS) = 2.157 TEMP(K) = 530.73 PRESS = 0.0 Etot = 4.0847 EKtot = 3.1640 EPtot = 0.9207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1824 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1031 EAMBER (non-restraint) = -0.1824 ------------------------------------------------------------------------------ NSTEP = 2158 TIME(PS) = 2.158 TEMP(K) = 520.27 PRESS = 0.0 Etot = 4.0206 EKtot = 3.1016 EPtot = 0.9190 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1820 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1009 EAMBER (non-restraint) = -0.1820 ------------------------------------------------------------------------------ NSTEP = 2159 TIME(PS) = 2.159 TEMP(K) = 509.71 PRESS = 0.0 Etot = 3.9557 EKtot = 3.0387 EPtot = 0.9170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0986 EAMBER (non-restraint) = -0.1816 ------------------------------------------------------------------------------ NSTEP = 2160 TIME(PS) = 2.160 TEMP(K) = 525.42 PRESS = 0.0 Etot = 4.0473 EKtot = 3.1323 EPtot = 0.9150 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0961 EAMBER (non-restraint) = -0.1812 ------------------------------------------------------------------------------ NSTEP = 2161 TIME(PS) = 2.161 TEMP(K) = 541.63 PRESS = 0.0 Etot = 4.1418 EKtot = 3.2290 EPtot = 0.9128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1808 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0936 EAMBER (non-restraint) = -0.1808 ------------------------------------------------------------------------------ NSTEP = 2162 TIME(PS) = 2.162 TEMP(K) = 529.94 PRESS = 0.0 Etot = 4.0697 EKtot = 3.1593 EPtot = 0.9104 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1804 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0908 EAMBER (non-restraint) = -0.1804 ------------------------------------------------------------------------------ NSTEP = 2163 TIME(PS) = 2.163 TEMP(K) = 515.11 PRESS = 0.0 Etot = 3.9788 EKtot = 3.0709 EPtot = 0.9079 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1800 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0880 EAMBER (non-restraint) = -0.1800 ------------------------------------------------------------------------------ NSTEP = 2164 TIME(PS) = 2.164 TEMP(K) = 506.78 PRESS = 0.0 Etot = 3.9267 EKtot = 3.0212 EPtot = 0.9055 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1797 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0852 EAMBER (non-restraint) = -0.1797 ------------------------------------------------------------------------------ NSTEP = 2165 TIME(PS) = 2.165 TEMP(K) = 514.88 PRESS = 0.0 Etot = 3.9725 EKtot = 3.0695 EPtot = 0.9030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0824 EAMBER (non-restraint) = -0.1793 ------------------------------------------------------------------------------ NSTEP = 2166 TIME(PS) = 2.166 TEMP(K) = 535.43 PRESS = 0.0 Etot = 4.0926 EKtot = 3.1920 EPtot = 0.9006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0796 EAMBER (non-restraint) = -0.1790 ------------------------------------------------------------------------------ NSTEP = 2167 TIME(PS) = 2.167 TEMP(K) = 547.34 PRESS = 0.0 Etot = 4.1612 EKtot = 3.2630 EPtot = 0.8982 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1786 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0768 EAMBER (non-restraint) = -0.1786 ------------------------------------------------------------------------------ NSTEP = 2168 TIME(PS) = 2.168 TEMP(K) = 556.52 PRESS = 0.0 Etot = 4.2135 EKtot = 3.3178 EPtot = 0.8958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1782 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0740 EAMBER (non-restraint) = -0.1782 ------------------------------------------------------------------------------ NSTEP = 2169 TIME(PS) = 2.169 TEMP(K) = 580.49 PRESS = 0.0 Etot = 4.3542 EKtot = 3.4607 EPtot = 0.8935 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1778 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0714 EAMBER (non-restraint) = -0.1778 ------------------------------------------------------------------------------ NSTEP = 2170 TIME(PS) = 2.170 TEMP(K) = 574.29 PRESS = 0.0 Etot = 4.3147 EKtot = 3.4237 EPtot = 0.8910 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1775 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0685 EAMBER (non-restraint) = -0.1775 ------------------------------------------------------------------------------ NSTEP = 2171 TIME(PS) = 2.171 TEMP(K) = 541.06 PRESS = 0.0 Etot = 4.1141 EKtot = 3.2256 EPtot = 0.8885 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1771 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0656 EAMBER (non-restraint) = -0.1771 ------------------------------------------------------------------------------ NSTEP = 2172 TIME(PS) = 2.172 TEMP(K) = 533.19 PRESS = 0.0 Etot = 4.0649 EKtot = 3.1787 EPtot = 0.8862 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1767 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0629 EAMBER (non-restraint) = -0.1767 ------------------------------------------------------------------------------ NSTEP = 2173 TIME(PS) = 2.173 TEMP(K) = 531.54 PRESS = 0.0 Etot = 4.0525 EKtot = 3.1688 EPtot = 0.8837 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1764 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0601 EAMBER (non-restraint) = -0.1764 ------------------------------------------------------------------------------ NSTEP = 2174 TIME(PS) = 2.174 TEMP(K) = 535.18 PRESS = 0.0 Etot = 4.0719 EKtot = 3.1905 EPtot = 0.8814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1761 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0574 EAMBER (non-restraint) = -0.1761 ------------------------------------------------------------------------------ NSTEP = 2175 TIME(PS) = 2.175 TEMP(K) = 555.62 PRESS = 0.0 Etot = 4.1914 EKtot = 3.3124 EPtot = 0.8790 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1757 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0547 EAMBER (non-restraint) = -0.1757 ------------------------------------------------------------------------------ NSTEP = 2176 TIME(PS) = 2.176 TEMP(K) = 530.94 PRESS = 0.0 Etot = 4.0419 EKtot = 3.1652 EPtot = 0.8767 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1753 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0521 EAMBER (non-restraint) = -0.1753 ------------------------------------------------------------------------------ NSTEP = 2177 TIME(PS) = 2.177 TEMP(K) = 478.66 PRESS = 0.0 Etot = 3.7280 EKtot = 2.8536 EPtot = 0.8744 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1750 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0494 EAMBER (non-restraint) = -0.1750 ------------------------------------------------------------------------------ NSTEP = 2178 TIME(PS) = 2.178 TEMP(K) = 458.68 PRESS = 0.0 Etot = 3.6068 EKtot = 2.7344 EPtot = 0.8724 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1747 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0470 EAMBER (non-restraint) = -0.1747 ------------------------------------------------------------------------------ NSTEP = 2179 TIME(PS) = 2.179 TEMP(K) = 440.53 PRESS = 0.0 Etot = 3.4965 EKtot = 2.6263 EPtot = 0.8703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0446 EAMBER (non-restraint) = -0.1743 ------------------------------------------------------------------------------ NSTEP = 2180 TIME(PS) = 2.180 TEMP(K) = 428.46 PRESS = 0.0 Etot = 3.4226 EKtot = 2.5543 EPtot = 0.8683 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1740 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0423 EAMBER (non-restraint) = -0.1740 ------------------------------------------------------------------------------ NSTEP = 2181 TIME(PS) = 2.181 TEMP(K) = 432.62 PRESS = 0.0 Etot = 3.4456 EKtot = 2.5791 EPtot = 0.8664 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1737 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0401 EAMBER (non-restraint) = -0.1737 ------------------------------------------------------------------------------ NSTEP = 2182 TIME(PS) = 2.182 TEMP(K) = 447.49 PRESS = 0.0 Etot = 3.5323 EKtot = 2.6677 EPtot = 0.8646 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1733 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0379 EAMBER (non-restraint) = -0.1733 ------------------------------------------------------------------------------ NSTEP = 2183 TIME(PS) = 2.183 TEMP(K) = 456.57 PRESS = 0.0 Etot = 3.5846 EKtot = 2.7219 EPtot = 0.8627 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1730 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0357 EAMBER (non-restraint) = -0.1730 ------------------------------------------------------------------------------ NSTEP = 2184 TIME(PS) = 2.184 TEMP(K) = 455.11 PRESS = 0.0 Etot = 3.5742 EKtot = 2.7132 EPtot = 0.8610 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0337 EAMBER (non-restraint) = -0.1727 ------------------------------------------------------------------------------ NSTEP = 2185 TIME(PS) = 2.185 TEMP(K) = 445.88 PRESS = 0.0 Etot = 3.5176 EKtot = 2.6581 EPtot = 0.8595 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1723 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0318 EAMBER (non-restraint) = -0.1723 ------------------------------------------------------------------------------ NSTEP = 2186 TIME(PS) = 2.186 TEMP(K) = 430.23 PRESS = 0.0 Etot = 3.4226 EKtot = 2.5648 EPtot = 0.8578 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1720 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0297 EAMBER (non-restraint) = -0.1720 ------------------------------------------------------------------------------ NSTEP = 2187 TIME(PS) = 2.187 TEMP(K) = 436.82 PRESS = 0.0 Etot = 3.4602 EKtot = 2.6041 EPtot = 0.8560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0277 EAMBER (non-restraint) = -0.1716 ------------------------------------------------------------------------------ NSTEP = 2188 TIME(PS) = 2.188 TEMP(K) = 449.67 PRESS = 0.0 Etot = 3.5351 EKtot = 2.6808 EPtot = 0.8543 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0256 EAMBER (non-restraint) = -0.1713 ------------------------------------------------------------------------------ NSTEP = 2189 TIME(PS) = 2.189 TEMP(K) = 446.07 PRESS = 0.0 Etot = 3.5118 EKtot = 2.6593 EPtot = 0.8525 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1710 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0234 EAMBER (non-restraint) = -0.1710 ------------------------------------------------------------------------------ NSTEP = 2190 TIME(PS) = 2.190 TEMP(K) = 436.35 PRESS = 0.0 Etot = 3.4519 EKtot = 2.6013 EPtot = 0.8506 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0213 EAMBER (non-restraint) = -0.1707 ------------------------------------------------------------------------------ NSTEP = 2191 TIME(PS) = 2.191 TEMP(K) = 430.10 PRESS = 0.0 Etot = 3.4128 EKtot = 2.5641 EPtot = 0.8487 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0190 EAMBER (non-restraint) = -0.1703 ------------------------------------------------------------------------------ NSTEP = 2192 TIME(PS) = 2.192 TEMP(K) = 419.63 PRESS = 0.0 Etot = 3.3486 EKtot = 2.5017 EPtot = 0.8469 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1700 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0169 EAMBER (non-restraint) = -0.1700 ------------------------------------------------------------------------------ NSTEP = 2193 TIME(PS) = 2.193 TEMP(K) = 411.38 PRESS = 0.0 Etot = 3.2977 EKtot = 2.4525 EPtot = 0.8452 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1697 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0150 EAMBER (non-restraint) = -0.1697 ------------------------------------------------------------------------------ NSTEP = 2194 TIME(PS) = 2.194 TEMP(K) = 412.76 PRESS = 0.0 Etot = 3.3043 EKtot = 2.4607 EPtot = 0.8436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0130 EAMBER (non-restraint) = -0.1695 ------------------------------------------------------------------------------ NSTEP = 2195 TIME(PS) = 2.195 TEMP(K) = 416.71 PRESS = 0.0 Etot = 3.3260 EKtot = 2.4842 EPtot = 0.8418 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1692 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0110 EAMBER (non-restraint) = -0.1692 ------------------------------------------------------------------------------ NSTEP = 2196 TIME(PS) = 2.196 TEMP(K) = 442.10 PRESS = 0.0 Etot = 3.4757 EKtot = 2.6356 EPtot = 0.8401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1689 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0090 EAMBER (non-restraint) = -0.1689 ------------------------------------------------------------------------------ NSTEP = 2197 TIME(PS) = 2.197 TEMP(K) = 467.80 PRESS = 0.0 Etot = 3.6274 EKtot = 2.7888 EPtot = 0.8386 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1686 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0071 EAMBER (non-restraint) = -0.1686 ------------------------------------------------------------------------------ NSTEP = 2198 TIME(PS) = 2.198 TEMP(K) = 488.73 PRESS = 0.0 Etot = 3.7505 EKtot = 2.9136 EPtot = 0.8370 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1682 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0052 EAMBER (non-restraint) = -0.1682 ------------------------------------------------------------------------------ NSTEP = 2199 TIME(PS) = 2.199 TEMP(K) = 512.48 PRESS = 0.0 Etot = 3.8904 EKtot = 3.0552 EPtot = 0.8352 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1679 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0031 EAMBER (non-restraint) = -0.1679 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) = 509.48 PRESS = 0.0 Etot = 3.8708 EKtot = 3.0373 EPtot = 0.8335 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1676 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0011 EAMBER (non-restraint) = -0.1676 ------------------------------------------------------------------------------ NSTEP = 2201 TIME(PS) = 2.201 TEMP(K) = 493.68 PRESS = 0.0 Etot = 3.7750 EKtot = 2.9431 EPtot = 0.8319 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1673 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9992 EAMBER (non-restraint) = -0.1673 ------------------------------------------------------------------------------ NSTEP = 2202 TIME(PS) = 2.202 TEMP(K) = 475.82 PRESS = 0.0 Etot = 3.6670 EKtot = 2.8367 EPtot = 0.8304 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1670 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9974 EAMBER (non-restraint) = -0.1670 ------------------------------------------------------------------------------ NSTEP = 2203 TIME(PS) = 2.203 TEMP(K) = 467.52 PRESS = 0.0 Etot = 3.6161 EKtot = 2.7872 EPtot = 0.8289 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1667 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9956 EAMBER (non-restraint) = -0.1667 ------------------------------------------------------------------------------ NSTEP = 2204 TIME(PS) = 2.204 TEMP(K) = 478.31 PRESS = 0.0 Etot = 3.6787 EKtot = 2.8515 EPtot = 0.8272 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1664 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9936 EAMBER (non-restraint) = -0.1664 ------------------------------------------------------------------------------ NSTEP = 2205 TIME(PS) = 2.205 TEMP(K) = 482.57 PRESS = 0.0 Etot = 3.7022 EKtot = 2.8769 EPtot = 0.8254 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1662 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9915 EAMBER (non-restraint) = -0.1662 ------------------------------------------------------------------------------ NSTEP = 2206 TIME(PS) = 2.206 TEMP(K) = 493.71 PRESS = 0.0 Etot = 3.7669 EKtot = 2.9433 EPtot = 0.8236 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1659 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9895 EAMBER (non-restraint) = -0.1659 ------------------------------------------------------------------------------ NSTEP = 2207 TIME(PS) = 2.207 TEMP(K) = 498.85 PRESS = 0.0 Etot = 3.7957 EKtot = 2.9739 EPtot = 0.8218 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1656 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9874 EAMBER (non-restraint) = -0.1656 ------------------------------------------------------------------------------ NSTEP = 2208 TIME(PS) = 2.208 TEMP(K) = 477.72 PRESS = 0.0 Etot = 3.6679 EKtot = 2.8480 EPtot = 0.8200 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1654 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9854 EAMBER (non-restraint) = -0.1654 ------------------------------------------------------------------------------ NSTEP = 2209 TIME(PS) = 2.209 TEMP(K) = 458.45 PRESS = 0.0 Etot = 3.5514 EKtot = 2.7331 EPtot = 0.8183 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1651 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9834 EAMBER (non-restraint) = -0.1651 ------------------------------------------------------------------------------ NSTEP = 2210 TIME(PS) = 2.210 TEMP(K) = 469.66 PRESS = 0.0 Etot = 3.6167 EKtot = 2.7999 EPtot = 0.8167 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1649 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9816 EAMBER (non-restraint) = -0.1649 ------------------------------------------------------------------------------ NSTEP = 2211 TIME(PS) = 2.211 TEMP(K) = 491.50 PRESS = 0.0 Etot = 3.7453 EKtot = 2.9301 EPtot = 0.8151 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1646 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9798 EAMBER (non-restraint) = -0.1646 ------------------------------------------------------------------------------ NSTEP = 2212 TIME(PS) = 2.212 TEMP(K) = 492.04 PRESS = 0.0 Etot = 3.7469 EKtot = 2.9334 EPtot = 0.8135 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1644 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9779 EAMBER (non-restraint) = -0.1644 ------------------------------------------------------------------------------ NSTEP = 2213 TIME(PS) = 2.213 TEMP(K) = 489.68 PRESS = 0.0 Etot = 3.7311 EKtot = 2.9193 EPtot = 0.8118 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1641 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9760 EAMBER (non-restraint) = -0.1641 ------------------------------------------------------------------------------ NSTEP = 2214 TIME(PS) = 2.214 TEMP(K) = 472.08 PRESS = 0.0 Etot = 3.6246 EKtot = 2.8143 EPtot = 0.8102 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1639 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9742 EAMBER (non-restraint) = -0.1639 ------------------------------------------------------------------------------ NSTEP = 2215 TIME(PS) = 2.215 TEMP(K) = 457.98 PRESS = 0.0 Etot = 3.5391 EKtot = 2.7303 EPtot = 0.8088 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1637 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9724 EAMBER (non-restraint) = -0.1637 ------------------------------------------------------------------------------ NSTEP = 2216 TIME(PS) = 2.216 TEMP(K) = 469.21 PRESS = 0.0 Etot = 3.6045 EKtot = 2.7972 EPtot = 0.8073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1635 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9707 EAMBER (non-restraint) = -0.1635 ------------------------------------------------------------------------------ NSTEP = 2217 TIME(PS) = 2.217 TEMP(K) = 486.11 PRESS = 0.0 Etot = 3.7038 EKtot = 2.8980 EPtot = 0.8057 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1632 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9690 EAMBER (non-restraint) = -0.1632 ------------------------------------------------------------------------------ NSTEP = 2218 TIME(PS) = 2.218 TEMP(K) = 491.50 PRESS = 0.0 Etot = 3.7344 EKtot = 2.9301 EPtot = 0.8042 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1630 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9673 EAMBER (non-restraint) = -0.1630 ------------------------------------------------------------------------------ NSTEP = 2219 TIME(PS) = 2.219 TEMP(K) = 486.48 PRESS = 0.0 Etot = 3.7028 EKtot = 2.9002 EPtot = 0.8027 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1628 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9654 EAMBER (non-restraint) = -0.1628 ------------------------------------------------------------------------------ NSTEP = 2220 TIME(PS) = 2.220 TEMP(K) = 471.51 PRESS = 0.0 Etot = 3.6120 EKtot = 2.8109 EPtot = 0.8011 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1626 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9637 EAMBER (non-restraint) = -0.1626 ------------------------------------------------------------------------------ NSTEP = 2221 TIME(PS) = 2.221 TEMP(K) = 465.05 PRESS = 0.0 Etot = 3.5723 EKtot = 2.7725 EPtot = 0.7998 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1623 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9621 EAMBER (non-restraint) = -0.1623 ------------------------------------------------------------------------------ NSTEP = 2222 TIME(PS) = 2.222 TEMP(K) = 463.23 PRESS = 0.0 Etot = 3.5603 EKtot = 2.7616 EPtot = 0.7987 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1621 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9608 EAMBER (non-restraint) = -0.1621 ------------------------------------------------------------------------------ NSTEP = 2223 TIME(PS) = 2.223 TEMP(K) = 439.61 PRESS = 0.0 Etot = 3.4185 EKtot = 2.6208 EPtot = 0.7977 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9595 EAMBER (non-restraint) = -0.1618 ------------------------------------------------------------------------------ NSTEP = 2224 TIME(PS) = 2.224 TEMP(K) = 428.82 PRESS = 0.0 Etot = 3.3534 EKtot = 2.5565 EPtot = 0.7970 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1615 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9585 EAMBER (non-restraint) = -0.1615 ------------------------------------------------------------------------------ NSTEP = 2225 TIME(PS) = 2.225 TEMP(K) = 427.79 PRESS = 0.0 Etot = 3.3466 EKtot = 2.5503 EPtot = 0.7963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1612 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9575 EAMBER (non-restraint) = -0.1612 ------------------------------------------------------------------------------ NSTEP = 2226 TIME(PS) = 2.226 TEMP(K) = 423.12 PRESS = 0.0 Etot = 3.3179 EKtot = 2.5224 EPtot = 0.7955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1609 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9564 EAMBER (non-restraint) = -0.1609 ------------------------------------------------------------------------------ NSTEP = 2227 TIME(PS) = 2.227 TEMP(K) = 430.77 PRESS = 0.0 Etot = 3.3626 EKtot = 2.5681 EPtot = 0.7945 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1607 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9552 EAMBER (non-restraint) = -0.1607 ------------------------------------------------------------------------------ NSTEP = 2228 TIME(PS) = 2.228 TEMP(K) = 421.17 PRESS = 0.0 Etot = 3.3045 EKtot = 2.5109 EPtot = 0.7936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1604 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9541 EAMBER (non-restraint) = -0.1604 ------------------------------------------------------------------------------ NSTEP = 2229 TIME(PS) = 2.229 TEMP(K) = 400.50 PRESS = 0.0 Etot = 3.1805 EKtot = 2.3876 EPtot = 0.7929 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1602 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9530 EAMBER (non-restraint) = -0.1602 ------------------------------------------------------------------------------ NSTEP = 2230 TIME(PS) = 2.230 TEMP(K) = 395.71 PRESS = 0.0 Etot = 3.1513 EKtot = 2.3590 EPtot = 0.7922 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1599 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9521 EAMBER (non-restraint) = -0.1599 ------------------------------------------------------------------------------ NSTEP = 2231 TIME(PS) = 2.231 TEMP(K) = 383.99 PRESS = 0.0 Etot = 3.0806 EKtot = 2.2892 EPtot = 0.7914 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1597 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9511 EAMBER (non-restraint) = -0.1597 ------------------------------------------------------------------------------ NSTEP = 2232 TIME(PS) = 2.232 TEMP(K) = 368.54 PRESS = 0.0 Etot = 2.9877 EKtot = 2.1971 EPtot = 0.7906 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1595 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9501 EAMBER (non-restraint) = -0.1595 ------------------------------------------------------------------------------ NSTEP = 2233 TIME(PS) = 2.233 TEMP(K) = 365.77 PRESS = 0.0 Etot = 2.9705 EKtot = 2.1806 EPtot = 0.7899 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1592 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9491 EAMBER (non-restraint) = -0.1592 ------------------------------------------------------------------------------ NSTEP = 2234 TIME(PS) = 2.234 TEMP(K) = 367.14 PRESS = 0.0 Etot = 2.9780 EKtot = 2.1887 EPtot = 0.7893 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1590 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9483 EAMBER (non-restraint) = -0.1590 ------------------------------------------------------------------------------ NSTEP = 2235 TIME(PS) = 2.235 TEMP(K) = 376.10 PRESS = 0.0 Etot = 3.0308 EKtot = 2.2422 EPtot = 0.7886 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9474 EAMBER (non-restraint) = -0.1588 ------------------------------------------------------------------------------ NSTEP = 2236 TIME(PS) = 2.236 TEMP(K) = 384.24 PRESS = 0.0 Etot = 3.0787 EKtot = 2.2907 EPtot = 0.7880 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1586 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9466 EAMBER (non-restraint) = -0.1586 ------------------------------------------------------------------------------ NSTEP = 2237 TIME(PS) = 2.237 TEMP(K) = 377.44 PRESS = 0.0 Etot = 3.0377 EKtot = 2.2501 EPtot = 0.7875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1584 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9459 EAMBER (non-restraint) = -0.1584 ------------------------------------------------------------------------------ NSTEP = 2238 TIME(PS) = 2.238 TEMP(K) = 368.70 PRESS = 0.0 Etot = 2.9850 EKtot = 2.1980 EPtot = 0.7869 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1581 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9451 EAMBER (non-restraint) = -0.1581 ------------------------------------------------------------------------------ NSTEP = 2239 TIME(PS) = 2.239 TEMP(K) = 362.69 PRESS = 0.0 Etot = 2.9487 EKtot = 2.1622 EPtot = 0.7865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1579 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9443 EAMBER (non-restraint) = -0.1579 ------------------------------------------------------------------------------ NSTEP = 2240 TIME(PS) = 2.240 TEMP(K) = 354.26 PRESS = 0.0 Etot = 2.8980 EKtot = 2.1120 EPtot = 0.7860 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1577 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9437 EAMBER (non-restraint) = -0.1577 ------------------------------------------------------------------------------ NSTEP = 2241 TIME(PS) = 2.241 TEMP(K) = 331.97 PRESS = 0.0 Etot = 2.7647 EKtot = 1.9791 EPtot = 0.7856 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1574 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9430 EAMBER (non-restraint) = -0.1574 ------------------------------------------------------------------------------ NSTEP = 2242 TIME(PS) = 2.242 TEMP(K) = 313.19 PRESS = 0.0 Etot = 2.6522 EKtot = 1.8671 EPtot = 0.7851 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9423 EAMBER (non-restraint) = -0.1573 ------------------------------------------------------------------------------ NSTEP = 2243 TIME(PS) = 2.243 TEMP(K) = 316.01 PRESS = 0.0 Etot = 2.6682 EKtot = 1.8839 EPtot = 0.7843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1571 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9414 EAMBER (non-restraint) = -0.1571 ------------------------------------------------------------------------------ NSTEP = 2244 TIME(PS) = 2.244 TEMP(K) = 311.85 PRESS = 0.0 Etot = 2.6431 EKtot = 1.8591 EPtot = 0.7839 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1569 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9409 EAMBER (non-restraint) = -0.1569 ------------------------------------------------------------------------------ NSTEP = 2245 TIME(PS) = 2.245 TEMP(K) = 311.98 PRESS = 0.0 Etot = 2.6435 EKtot = 1.8599 EPtot = 0.7836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1567 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9403 EAMBER (non-restraint) = -0.1567 ------------------------------------------------------------------------------ NSTEP = 2246 TIME(PS) = 2.246 TEMP(K) = 306.90 PRESS = 0.0 Etot = 2.6129 EKtot = 1.8296 EPtot = 0.7833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1565 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9398 EAMBER (non-restraint) = -0.1565 ------------------------------------------------------------------------------ NSTEP = 2247 TIME(PS) = 2.247 TEMP(K) = 291.80 PRESS = 0.0 Etot = 2.5225 EKtot = 1.7396 EPtot = 0.7829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1564 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9393 EAMBER (non-restraint) = -0.1564 ------------------------------------------------------------------------------ NSTEP = 2248 TIME(PS) = 2.248 TEMP(K) = 289.10 PRESS = 0.0 Etot = 2.5060 EKtot = 1.7235 EPtot = 0.7825 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1562 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9387 EAMBER (non-restraint) = -0.1562 ------------------------------------------------------------------------------ NSTEP = 2249 TIME(PS) = 2.249 TEMP(K) = 286.01 PRESS = 0.0 Etot = 2.4869 EKtot = 1.7050 EPtot = 0.7818 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1561 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9379 EAMBER (non-restraint) = -0.1561 ------------------------------------------------------------------------------ NSTEP = 2250 TIME(PS) = 2.250 TEMP(K) = 284.50 PRESS = 0.0 Etot = 2.4772 EKtot = 1.6961 EPtot = 0.7811 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1559 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9370 EAMBER (non-restraint) = -0.1559 ------------------------------------------------------------------------------ NSTEP = 2251 TIME(PS) = 2.251 TEMP(K) = 278.24 PRESS = 0.0 Etot = 2.4393 EKtot = 1.6587 EPtot = 0.7805 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1557 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9363 EAMBER (non-restraint) = -0.1557 ------------------------------------------------------------------------------ NSTEP = 2252 TIME(PS) = 2.252 TEMP(K) = 268.24 PRESS = 0.0 Etot = 2.3789 EKtot = 1.5991 EPtot = 0.7798 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1556 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9354 EAMBER (non-restraint) = -0.1556 ------------------------------------------------------------------------------ NSTEP = 2253 TIME(PS) = 2.253 TEMP(K) = 280.06 PRESS = 0.0 Etot = 2.4487 EKtot = 1.6696 EPtot = 0.7791 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1554 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9345 EAMBER (non-restraint) = -0.1554 ------------------------------------------------------------------------------ NSTEP = 2254 TIME(PS) = 2.254 TEMP(K) = 305.27 PRESS = 0.0 Etot = 2.5981 EKtot = 1.8199 EPtot = 0.7782 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1553 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9334 EAMBER (non-restraint) = -0.1553 ------------------------------------------------------------------------------ NSTEP = 2255 TIME(PS) = 2.255 TEMP(K) = 320.99 PRESS = 0.0 Etot = 2.6907 EKtot = 1.9136 EPtot = 0.7771 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1551 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9323 EAMBER (non-restraint) = -0.1551 ------------------------------------------------------------------------------ NSTEP = 2256 TIME(PS) = 2.256 TEMP(K) = 330.70 PRESS = 0.0 Etot = 2.7477 EKtot = 1.9715 EPtot = 0.7762 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1550 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9312 EAMBER (non-restraint) = -0.1550 ------------------------------------------------------------------------------ NSTEP = 2257 TIME(PS) = 2.257 TEMP(K) = 327.86 PRESS = 0.0 Etot = 2.7296 EKtot = 1.9545 EPtot = 0.7750 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1549 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9299 EAMBER (non-restraint) = -0.1549 ------------------------------------------------------------------------------ NSTEP = 2258 TIME(PS) = 2.258 TEMP(K) = 337.38 PRESS = 0.0 Etot = 2.7850 EKtot = 2.0113 EPtot = 0.7737 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1548 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9285 EAMBER (non-restraint) = -0.1548 ------------------------------------------------------------------------------ NSTEP = 2259 TIME(PS) = 2.259 TEMP(K) = 352.60 PRESS = 0.0 Etot = 2.8744 EKtot = 2.1020 EPtot = 0.7724 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1547 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9270 EAMBER (non-restraint) = -0.1547 ------------------------------------------------------------------------------ NSTEP = 2260 TIME(PS) = 2.260 TEMP(K) = 359.89 PRESS = 0.0 Etot = 2.9166 EKtot = 2.1455 EPtot = 0.7711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1546 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9257 EAMBER (non-restraint) = -0.1546 ------------------------------------------------------------------------------ NSTEP = 2261 TIME(PS) = 2.261 TEMP(K) = 368.42 PRESS = 0.0 Etot = 2.9660 EKtot = 2.1963 EPtot = 0.7697 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1545 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9242 EAMBER (non-restraint) = -0.1545 ------------------------------------------------------------------------------ NSTEP = 2262 TIME(PS) = 2.262 TEMP(K) = 375.95 PRESS = 0.0 Etot = 3.0098 EKtot = 2.2413 EPtot = 0.7685 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1544 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9229 EAMBER (non-restraint) = -0.1544 ------------------------------------------------------------------------------ NSTEP = 2263 TIME(PS) = 2.263 TEMP(K) = 381.00 PRESS = 0.0 Etot = 3.0387 EKtot = 2.2714 EPtot = 0.7673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1543 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9216 EAMBER (non-restraint) = -0.1543 ------------------------------------------------------------------------------ NSTEP = 2264 TIME(PS) = 2.264 TEMP(K) = 378.35 PRESS = 0.0 Etot = 3.0217 EKtot = 2.2556 EPtot = 0.7662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1542 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9204 EAMBER (non-restraint) = -0.1542 ------------------------------------------------------------------------------ NSTEP = 2265 TIME(PS) = 2.265 TEMP(K) = 378.13 PRESS = 0.0 Etot = 3.0192 EKtot = 2.2542 EPtot = 0.7650 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1541 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9191 EAMBER (non-restraint) = -0.1541 ------------------------------------------------------------------------------ NSTEP = 2266 TIME(PS) = 2.266 TEMP(K) = 371.11 PRESS = 0.0 Etot = 2.9761 EKtot = 2.2124 EPtot = 0.7637 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1540 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9178 EAMBER (non-restraint) = -0.1540 ------------------------------------------------------------------------------ NSTEP = 2267 TIME(PS) = 2.267 TEMP(K) = 364.95 PRESS = 0.0 Etot = 2.9382 EKtot = 2.1757 EPtot = 0.7625 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1539 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9165 EAMBER (non-restraint) = -0.1539 ------------------------------------------------------------------------------ NSTEP = 2268 TIME(PS) = 2.268 TEMP(K) = 363.55 PRESS = 0.0 Etot = 2.9286 EKtot = 2.1673 EPtot = 0.7613 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1538 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9151 EAMBER (non-restraint) = -0.1538 ------------------------------------------------------------------------------ NSTEP = 2269 TIME(PS) = 2.269 TEMP(K) = 359.75 PRESS = 0.0 Etot = 2.9050 EKtot = 2.1447 EPtot = 0.7603 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1538 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9141 EAMBER (non-restraint) = -0.1538 ------------------------------------------------------------------------------ NSTEP = 2270 TIME(PS) = 2.270 TEMP(K) = 363.49 PRESS = 0.0 Etot = 2.9265 EKtot = 2.1670 EPtot = 0.7595 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1536 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9131 EAMBER (non-restraint) = -0.1536 ------------------------------------------------------------------------------ NSTEP = 2271 TIME(PS) = 2.271 TEMP(K) = 371.74 PRESS = 0.0 Etot = 2.9747 EKtot = 2.2161 EPtot = 0.7586 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1535 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9121 EAMBER (non-restraint) = -0.1535 ------------------------------------------------------------------------------ NSTEP = 2272 TIME(PS) = 2.272 TEMP(K) = 369.95 PRESS = 0.0 Etot = 2.9632 EKtot = 2.2055 EPtot = 0.7577 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1534 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9111 EAMBER (non-restraint) = -0.1534 ------------------------------------------------------------------------------ NSTEP = 2273 TIME(PS) = 2.273 TEMP(K) = 367.03 PRESS = 0.0 Etot = 2.9450 EKtot = 2.1881 EPtot = 0.7570 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1533 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9103 EAMBER (non-restraint) = -0.1533 ------------------------------------------------------------------------------ NSTEP = 2274 TIME(PS) = 2.274 TEMP(K) = 372.68 PRESS = 0.0 Etot = 2.9782 EKtot = 2.2218 EPtot = 0.7564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1532 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9096 EAMBER (non-restraint) = -0.1532 ------------------------------------------------------------------------------ NSTEP = 2275 TIME(PS) = 2.275 TEMP(K) = 371.14 PRESS = 0.0 Etot = 2.9683 EKtot = 2.2126 EPtot = 0.7558 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1530 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9088 EAMBER (non-restraint) = -0.1530 ------------------------------------------------------------------------------ NSTEP = 2276 TIME(PS) = 2.276 TEMP(K) = 368.38 PRESS = 0.0 Etot = 2.9516 EKtot = 2.1961 EPtot = 0.7554 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1528 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9083 EAMBER (non-restraint) = -0.1528 ------------------------------------------------------------------------------ NSTEP = 2277 TIME(PS) = 2.277 TEMP(K) = 380.91 PRESS = 0.0 Etot = 3.0260 EKtot = 2.2708 EPtot = 0.7552 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1527 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9079 EAMBER (non-restraint) = -0.1527 ------------------------------------------------------------------------------ NSTEP = 2278 TIME(PS) = 2.278 TEMP(K) = 392.45 PRESS = 0.0 Etot = 3.0945 EKtot = 2.3396 EPtot = 0.7549 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1525 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9074 EAMBER (non-restraint) = -0.1525 ------------------------------------------------------------------------------ NSTEP = 2279 TIME(PS) = 2.279 TEMP(K) = 396.40 PRESS = 0.0 Etot = 3.1179 EKtot = 2.3632 EPtot = 0.7548 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1524 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9071 EAMBER (non-restraint) = -0.1524 ------------------------------------------------------------------------------ NSTEP = 2280 TIME(PS) = 2.280 TEMP(K) = 390.05 PRESS = 0.0 Etot = 3.0800 EKtot = 2.3253 EPtot = 0.7547 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1522 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9069 EAMBER (non-restraint) = -0.1522 ------------------------------------------------------------------------------ NSTEP = 2281 TIME(PS) = 2.281 TEMP(K) = 375.73 PRESS = 0.0 Etot = 2.9946 EKtot = 2.2400 EPtot = 0.7546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1521 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9067 EAMBER (non-restraint) = -0.1521 ------------------------------------------------------------------------------ NSTEP = 2282 TIME(PS) = 2.282 TEMP(K) = 378.97 PRESS = 0.0 Etot = 3.0138 EKtot = 2.2593 EPtot = 0.7545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1519 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9064 EAMBER (non-restraint) = -0.1519 ------------------------------------------------------------------------------ NSTEP = 2283 TIME(PS) = 2.283 TEMP(K) = 384.86 PRESS = 0.0 Etot = 3.0488 EKtot = 2.2944 EPtot = 0.7544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1517 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9062 EAMBER (non-restraint) = -0.1517 ------------------------------------------------------------------------------ NSTEP = 2284 TIME(PS) = 2.284 TEMP(K) = 386.90 PRESS = 0.0 Etot = 3.0609 EKtot = 2.3065 EPtot = 0.7543 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1516 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9059 EAMBER (non-restraint) = -0.1516 ------------------------------------------------------------------------------ NSTEP = 2285 TIME(PS) = 2.285 TEMP(K) = 393.74 PRESS = 0.0 Etot = 3.1016 EKtot = 2.3473 EPtot = 0.7543 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1514 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9057 EAMBER (non-restraint) = -0.1514 ------------------------------------------------------------------------------ NSTEP = 2286 TIME(PS) = 2.286 TEMP(K) = 405.61 PRESS = 0.0 Etot = 3.1722 EKtot = 2.4181 EPtot = 0.7541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1512 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9053 EAMBER (non-restraint) = -0.1512 ------------------------------------------------------------------------------ NSTEP = 2287 TIME(PS) = 2.287 TEMP(K) = 421.69 PRESS = 0.0 Etot = 3.2678 EKtot = 2.5139 EPtot = 0.7538 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1511 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9049 EAMBER (non-restraint) = -0.1511 ------------------------------------------------------------------------------ NSTEP = 2288 TIME(PS) = 2.288 TEMP(K) = 422.21 PRESS = 0.0 Etot = 3.2705 EKtot = 2.5170 EPtot = 0.7534 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1509 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9043 EAMBER (non-restraint) = -0.1509 ------------------------------------------------------------------------------ NSTEP = 2289 TIME(PS) = 2.289 TEMP(K) = 414.57 PRESS = 0.0 Etot = 3.2243 EKtot = 2.4715 EPtot = 0.7528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1508 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9036 EAMBER (non-restraint) = -0.1508 ------------------------------------------------------------------------------ NSTEP = 2290 TIME(PS) = 2.290 TEMP(K) = 402.99 PRESS = 0.0 Etot = 3.1548 EKtot = 2.4025 EPtot = 0.7524 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1506 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9030 EAMBER (non-restraint) = -0.1506 ------------------------------------------------------------------------------ NSTEP = 2291 TIME(PS) = 2.291 TEMP(K) = 396.19 PRESS = 0.0 Etot = 3.1139 EKtot = 2.3619 EPtot = 0.7520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1505 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9026 EAMBER (non-restraint) = -0.1505 ------------------------------------------------------------------------------ NSTEP = 2292 TIME(PS) = 2.292 TEMP(K) = 399.36 PRESS = 0.0 Etot = 3.1325 EKtot = 2.3808 EPtot = 0.7517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1504 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9021 EAMBER (non-restraint) = -0.1504 ------------------------------------------------------------------------------ NSTEP = 2293 TIME(PS) = 2.293 TEMP(K) = 399.93 PRESS = 0.0 Etot = 3.1356 EKtot = 2.3842 EPtot = 0.7514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1503 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9017 EAMBER (non-restraint) = -0.1503 ------------------------------------------------------------------------------ NSTEP = 2294 TIME(PS) = 2.294 TEMP(K) = 395.63 PRESS = 0.0 Etot = 3.1097 EKtot = 2.3586 EPtot = 0.7511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1501 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9012 EAMBER (non-restraint) = -0.1501 ------------------------------------------------------------------------------ NSTEP = 2295 TIME(PS) = 2.295 TEMP(K) = 400.38 PRESS = 0.0 Etot = 3.1378 EKtot = 2.3869 EPtot = 0.7510 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1500 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9010 EAMBER (non-restraint) = -0.1500 ------------------------------------------------------------------------------ NSTEP = 2296 TIME(PS) = 2.296 TEMP(K) = 421.78 PRESS = 0.0 Etot = 3.2653 EKtot = 2.5145 EPtot = 0.7509 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1499 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9008 EAMBER (non-restraint) = -0.1499 ------------------------------------------------------------------------------ NSTEP = 2297 TIME(PS) = 2.297 TEMP(K) = 424.66 PRESS = 0.0 Etot = 3.2822 EKtot = 2.5316 EPtot = 0.7505 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1498 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9004 EAMBER (non-restraint) = -0.1498 ------------------------------------------------------------------------------ NSTEP = 2298 TIME(PS) = 2.298 TEMP(K) = 409.63 PRESS = 0.0 Etot = 3.1924 EKtot = 2.4420 EPtot = 0.7504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1497 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9001 EAMBER (non-restraint) = -0.1497 ------------------------------------------------------------------------------ NSTEP = 2299 TIME(PS) = 2.299 TEMP(K) = 402.08 PRESS = 0.0 Etot = 3.1472 EKtot = 2.3971 EPtot = 0.7501 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1497 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8998 EAMBER (non-restraint) = -0.1497 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 2.300 TEMP(K) = 400.42 PRESS = 0.0 Etot = 3.1368 EKtot = 2.3871 EPtot = 0.7497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1496 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8993 EAMBER (non-restraint) = -0.1496 ------------------------------------------------------------------------------ NSTEP = 2301 TIME(PS) = 2.301 TEMP(K) = 412.86 PRESS = 0.0 Etot = 3.2105 EKtot = 2.4613 EPtot = 0.7492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1495 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8987 EAMBER (non-restraint) = -0.1495 ------------------------------------------------------------------------------ NSTEP = 2302 TIME(PS) = 2.302 TEMP(K) = 420.85 PRESS = 0.0 Etot = 3.2576 EKtot = 2.5090 EPtot = 0.7487 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1494 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8981 EAMBER (non-restraint) = -0.1494 ------------------------------------------------------------------------------ NSTEP = 2303 TIME(PS) = 2.303 TEMP(K) = 411.87 PRESS = 0.0 Etot = 3.2036 EKtot = 2.4554 EPtot = 0.7482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1494 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8975 EAMBER (non-restraint) = -0.1494 ------------------------------------------------------------------------------ NSTEP = 2304 TIME(PS) = 2.304 TEMP(K) = 413.93 PRESS = 0.0 Etot = 3.2152 EKtot = 2.4677 EPtot = 0.7475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1493 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8968 EAMBER (non-restraint) = -0.1493 ------------------------------------------------------------------------------ NSTEP = 2305 TIME(PS) = 2.305 TEMP(K) = 432.71 PRESS = 0.0 Etot = 3.3264 EKtot = 2.5796 EPtot = 0.7468 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8960 EAMBER (non-restraint) = -0.1492 ------------------------------------------------------------------------------ NSTEP = 2306 TIME(PS) = 2.306 TEMP(K) = 451.95 PRESS = 0.0 Etot = 3.4405 EKtot = 2.6943 EPtot = 0.7461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8953 EAMBER (non-restraint) = -0.1492 ------------------------------------------------------------------------------ NSTEP = 2307 TIME(PS) = 2.307 TEMP(K) = 461.13 PRESS = 0.0 Etot = 3.4947 EKtot = 2.7491 EPtot = 0.7456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8947 EAMBER (non-restraint) = -0.1491 ------------------------------------------------------------------------------ NSTEP = 2308 TIME(PS) = 2.308 TEMP(K) = 459.46 PRESS = 0.0 Etot = 3.4843 EKtot = 2.7391 EPtot = 0.7452 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1490 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8942 EAMBER (non-restraint) = -0.1490 ------------------------------------------------------------------------------ NSTEP = 2309 TIME(PS) = 2.309 TEMP(K) = 468.72 PRESS = 0.0 Etot = 3.5392 EKtot = 2.7943 EPtot = 0.7449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1489 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8938 EAMBER (non-restraint) = -0.1489 ------------------------------------------------------------------------------ NSTEP = 2310 TIME(PS) = 2.310 TEMP(K) = 498.14 PRESS = 0.0 Etot = 3.7144 EKtot = 2.9697 EPtot = 0.7447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8936 EAMBER (non-restraint) = -0.1488 ------------------------------------------------------------------------------ NSTEP = 2311 TIME(PS) = 2.311 TEMP(K) = 516.03 PRESS = 0.0 Etot = 3.8209 EKtot = 3.0763 EPtot = 0.7446 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8934 EAMBER (non-restraint) = -0.1488 ------------------------------------------------------------------------------ NSTEP = 2312 TIME(PS) = 2.312 TEMP(K) = 511.66 PRESS = 0.0 Etot = 3.7946 EKtot = 3.0503 EPtot = 0.7443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1487 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8930 EAMBER (non-restraint) = -0.1487 ------------------------------------------------------------------------------ NSTEP = 2313 TIME(PS) = 2.313 TEMP(K) = 511.75 PRESS = 0.0 Etot = 3.7950 EKtot = 3.0509 EPtot = 0.7441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8927 EAMBER (non-restraint) = -0.1486 ------------------------------------------------------------------------------ NSTEP = 2314 TIME(PS) = 2.314 TEMP(K) = 524.92 PRESS = 0.0 Etot = 3.8734 EKtot = 3.1294 EPtot = 0.7440 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1484 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8925 EAMBER (non-restraint) = -0.1484 ------------------------------------------------------------------------------ NSTEP = 2315 TIME(PS) = 2.315 TEMP(K) = 536.59 PRESS = 0.0 Etot = 3.9431 EKtot = 3.1989 EPtot = 0.7442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1483 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8925 EAMBER (non-restraint) = -0.1483 ------------------------------------------------------------------------------ NSTEP = 2316 TIME(PS) = 2.316 TEMP(K) = 541.49 PRESS = 0.0 Etot = 3.9724 EKtot = 3.2281 EPtot = 0.7443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1482 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8925 EAMBER (non-restraint) = -0.1482 ------------------------------------------------------------------------------ NSTEP = 2317 TIME(PS) = 2.317 TEMP(K) = 545.84 PRESS = 0.0 Etot = 3.9984 EKtot = 3.2541 EPtot = 0.7443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8924 EAMBER (non-restraint) = -0.1480 ------------------------------------------------------------------------------ NSTEP = 2318 TIME(PS) = 2.318 TEMP(K) = 548.72 PRESS = 0.0 Etot = 4.0157 EKtot = 3.2712 EPtot = 0.7444 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8923 EAMBER (non-restraint) = -0.1479 ------------------------------------------------------------------------------ NSTEP = 2319 TIME(PS) = 2.319 TEMP(K) = 557.64 PRESS = 0.0 Etot = 4.0691 EKtot = 3.3244 EPtot = 0.7447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1477 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8925 EAMBER (non-restraint) = -0.1477 ------------------------------------------------------------------------------ NSTEP = 2320 TIME(PS) = 2.320 TEMP(K) = 566.09 PRESS = 0.0 Etot = 4.1198 EKtot = 3.3748 EPtot = 0.7450 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1476 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8926 EAMBER (non-restraint) = -0.1476 ------------------------------------------------------------------------------ NSTEP = 2321 TIME(PS) = 2.321 TEMP(K) = 551.60 PRESS = 0.0 Etot = 4.0339 EKtot = 3.2884 EPtot = 0.7455 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8930 EAMBER (non-restraint) = -0.1475 ------------------------------------------------------------------------------ NSTEP = 2322 TIME(PS) = 2.322 TEMP(K) = 534.19 PRESS = 0.0 Etot = 3.9306 EKtot = 3.1846 EPtot = 0.7460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1473 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8933 EAMBER (non-restraint) = -0.1473 ------------------------------------------------------------------------------ NSTEP = 2323 TIME(PS) = 2.323 TEMP(K) = 545.10 PRESS = 0.0 Etot = 3.9961 EKtot = 3.2497 EPtot = 0.7464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1472 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8936 EAMBER (non-restraint) = -0.1472 ------------------------------------------------------------------------------ NSTEP = 2324 TIME(PS) = 2.324 TEMP(K) = 568.28 PRESS = 0.0 Etot = 4.1347 EKtot = 3.3878 EPtot = 0.7469 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1471 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8939 EAMBER (non-restraint) = -0.1471 ------------------------------------------------------------------------------ NSTEP = 2325 TIME(PS) = 2.325 TEMP(K) = 586.82 PRESS = 0.0 Etot = 4.2459 EKtot = 3.4984 EPtot = 0.7476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8945 EAMBER (non-restraint) = -0.1469 ------------------------------------------------------------------------------ NSTEP = 2326 TIME(PS) = 2.326 TEMP(K) = 591.14 PRESS = 0.0 Etot = 4.2724 EKtot = 3.5241 EPtot = 0.7482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1468 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8951 EAMBER (non-restraint) = -0.1468 ------------------------------------------------------------------------------ NSTEP = 2327 TIME(PS) = 2.327 TEMP(K) = 591.45 PRESS = 0.0 Etot = 4.2746 EKtot = 3.5260 EPtot = 0.7486 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1467 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8954 EAMBER (non-restraint) = -0.1467 ------------------------------------------------------------------------------ NSTEP = 2328 TIME(PS) = 2.328 TEMP(K) = 599.62 PRESS = 0.0 Etot = 4.3236 EKtot = 3.5747 EPtot = 0.7489 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1466 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8955 EAMBER (non-restraint) = -0.1466 ------------------------------------------------------------------------------ NSTEP = 2329 TIME(PS) = 2.329 TEMP(K) = 609.58 PRESS = 0.0 Etot = 4.3829 EKtot = 3.6341 EPtot = 0.7489 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1465 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8954 EAMBER (non-restraint) = -0.1465 ------------------------------------------------------------------------------ NSTEP = 2330 TIME(PS) = 2.330 TEMP(K) = 626.35 PRESS = 0.0 Etot = 4.4829 EKtot = 3.7340 EPtot = 0.7488 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1464 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8953 EAMBER (non-restraint) = -0.1464 ------------------------------------------------------------------------------ NSTEP = 2331 TIME(PS) = 2.331 TEMP(K) = 637.05 PRESS = 0.0 Etot = 4.5467 EKtot = 3.7978 EPtot = 0.7489 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1463 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8952 EAMBER (non-restraint) = -0.1463 ------------------------------------------------------------------------------ NSTEP = 2332 TIME(PS) = 2.332 TEMP(K) = 647.34 PRESS = 0.0 Etot = 4.6082 EKtot = 3.8592 EPtot = 0.7490 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1462 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8952 EAMBER (non-restraint) = -0.1462 ------------------------------------------------------------------------------ NSTEP = 2333 TIME(PS) = 2.333 TEMP(K) = 654.90 PRESS = 0.0 Etot = 4.6535 EKtot = 3.9042 EPtot = 0.7493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1461 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8954 EAMBER (non-restraint) = -0.1461 ------------------------------------------------------------------------------ NSTEP = 2334 TIME(PS) = 2.334 TEMP(K) = 656.70 PRESS = 0.0 Etot = 4.6646 EKtot = 3.9150 EPtot = 0.7497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1459 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8956 EAMBER (non-restraint) = -0.1459 ------------------------------------------------------------------------------ NSTEP = 2335 TIME(PS) = 2.335 TEMP(K) = 652.37 PRESS = 0.0 Etot = 4.6391 EKtot = 3.8891 EPtot = 0.7500 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1458 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8958 EAMBER (non-restraint) = -0.1458 ------------------------------------------------------------------------------ NSTEP = 2336 TIME(PS) = 2.336 TEMP(K) = 631.71 PRESS = 0.0 Etot = 4.5163 EKtot = 3.7660 EPtot = 0.7503 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1457 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8960 EAMBER (non-restraint) = -0.1457 ------------------------------------------------------------------------------ NSTEP = 2337 TIME(PS) = 2.337 TEMP(K) = 613.40 PRESS = 0.0 Etot = 4.4075 EKtot = 3.6568 EPtot = 0.7507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1456 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8963 EAMBER (non-restraint) = -0.1456 ------------------------------------------------------------------------------ NSTEP = 2338 TIME(PS) = 2.338 TEMP(K) = 601.41 PRESS = 0.0 Etot = 4.3365 EKtot = 3.5853 EPtot = 0.7512 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1455 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8967 EAMBER (non-restraint) = -0.1455 ------------------------------------------------------------------------------ NSTEP = 2339 TIME(PS) = 2.339 TEMP(K) = 588.46 PRESS = 0.0 Etot = 4.2598 EKtot = 3.5082 EPtot = 0.7517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1454 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8970 EAMBER (non-restraint) = -0.1454 ------------------------------------------------------------------------------ NSTEP = 2340 TIME(PS) = 2.340 TEMP(K) = 574.08 PRESS = 0.0 Etot = 4.1747 EKtot = 3.4224 EPtot = 0.7522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1453 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8975 EAMBER (non-restraint) = -0.1453 ------------------------------------------------------------------------------ NSTEP = 2341 TIME(PS) = 2.341 TEMP(K) = 566.23 PRESS = 0.0 Etot = 4.1285 EKtot = 3.3756 EPtot = 0.7529 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8981 EAMBER (non-restraint) = -0.1452 ------------------------------------------------------------------------------ NSTEP = 2342 TIME(PS) = 2.342 TEMP(K) = 574.00 PRESS = 0.0 Etot = 4.1757 EKtot = 3.4220 EPtot = 0.7537 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1451 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8988 EAMBER (non-restraint) = -0.1451 ------------------------------------------------------------------------------ NSTEP = 2343 TIME(PS) = 2.343 TEMP(K) = 567.78 PRESS = 0.0 Etot = 4.1395 EKtot = 3.3849 EPtot = 0.7546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1449 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8996 EAMBER (non-restraint) = -0.1449 ------------------------------------------------------------------------------ NSTEP = 2344 TIME(PS) = 2.344 TEMP(K) = 562.45 PRESS = 0.0 Etot = 4.1086 EKtot = 3.3531 EPtot = 0.7555 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9004 EAMBER (non-restraint) = -0.1448 ------------------------------------------------------------------------------ NSTEP = 2345 TIME(PS) = 2.345 TEMP(K) = 572.34 PRESS = 0.0 Etot = 4.1686 EKtot = 3.4120 EPtot = 0.7565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1447 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9012 EAMBER (non-restraint) = -0.1447 ------------------------------------------------------------------------------ NSTEP = 2346 TIME(PS) = 2.346 TEMP(K) = 581.36 PRESS = 0.0 Etot = 4.2233 EKtot = 3.4658 EPtot = 0.7575 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1446 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9020 EAMBER (non-restraint) = -0.1446 ------------------------------------------------------------------------------ NSTEP = 2347 TIME(PS) = 2.347 TEMP(K) = 574.88 PRESS = 0.0 Etot = 4.1854 EKtot = 3.4272 EPtot = 0.7582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1445 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9027 EAMBER (non-restraint) = -0.1445 ------------------------------------------------------------------------------ NSTEP = 2348 TIME(PS) = 2.348 TEMP(K) = 570.69 PRESS = 0.0 Etot = 4.1611 EKtot = 3.4022 EPtot = 0.7589 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1444 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9033 EAMBER (non-restraint) = -0.1444 ------------------------------------------------------------------------------ NSTEP = 2349 TIME(PS) = 2.349 TEMP(K) = 573.96 PRESS = 0.0 Etot = 4.1814 EKtot = 3.4217 EPtot = 0.7597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9040 EAMBER (non-restraint) = -0.1443 ------------------------------------------------------------------------------ NSTEP = 2350 TIME(PS) = 2.350 TEMP(K) = 570.34 PRESS = 0.0 Etot = 4.1608 EKtot = 3.4002 EPtot = 0.7607 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1441 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9048 EAMBER (non-restraint) = -0.1441 ------------------------------------------------------------------------------ NSTEP = 2351 TIME(PS) = 2.351 TEMP(K) = 575.55 PRESS = 0.0 Etot = 4.1928 EKtot = 3.4312 EPtot = 0.7616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1440 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9056 EAMBER (non-restraint) = -0.1440 ------------------------------------------------------------------------------ NSTEP = 2352 TIME(PS) = 2.352 TEMP(K) = 583.81 PRESS = 0.0 Etot = 4.2430 EKtot = 3.4804 EPtot = 0.7626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9065 EAMBER (non-restraint) = -0.1439 ------------------------------------------------------------------------------ NSTEP = 2353 TIME(PS) = 2.353 TEMP(K) = 580.28 PRESS = 0.0 Etot = 4.2230 EKtot = 3.4594 EPtot = 0.7636 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1437 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9073 EAMBER (non-restraint) = -0.1437 ------------------------------------------------------------------------------ NSTEP = 2354 TIME(PS) = 2.354 TEMP(K) = 580.90 PRESS = 0.0 Etot = 4.2275 EKtot = 3.4631 EPtot = 0.7644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1436 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9080 EAMBER (non-restraint) = -0.1436 ------------------------------------------------------------------------------ NSTEP = 2355 TIME(PS) = 2.355 TEMP(K) = 598.20 PRESS = 0.0 Etot = 4.3314 EKtot = 3.5662 EPtot = 0.7652 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1435 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9086 EAMBER (non-restraint) = -0.1435 ------------------------------------------------------------------------------ NSTEP = 2356 TIME(PS) = 2.356 TEMP(K) = 604.57 PRESS = 0.0 Etot = 4.3701 EKtot = 3.6042 EPtot = 0.7659 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1434 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9093 EAMBER (non-restraint) = -0.1434 ------------------------------------------------------------------------------ NSTEP = 2357 TIME(PS) = 2.357 TEMP(K) = 608.26 PRESS = 0.0 Etot = 4.3930 EKtot = 3.6262 EPtot = 0.7668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1432 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9100 EAMBER (non-restraint) = -0.1432 ------------------------------------------------------------------------------ NSTEP = 2358 TIME(PS) = 2.358 TEMP(K) = 600.61 PRESS = 0.0 Etot = 4.3482 EKtot = 3.5806 EPtot = 0.7676 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9107 EAMBER (non-restraint) = -0.1431 ------------------------------------------------------------------------------ NSTEP = 2359 TIME(PS) = 2.359 TEMP(K) = 592.00 PRESS = 0.0 Etot = 4.2977 EKtot = 3.5292 EPtot = 0.7684 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1430 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9114 EAMBER (non-restraint) = -0.1430 ------------------------------------------------------------------------------ NSTEP = 2360 TIME(PS) = 2.360 TEMP(K) = 612.76 PRESS = 0.0 Etot = 4.4223 EKtot = 3.6530 EPtot = 0.7693 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1429 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9122 EAMBER (non-restraint) = -0.1429 ------------------------------------------------------------------------------ NSTEP = 2361 TIME(PS) = 2.361 TEMP(K) = 634.19 PRESS = 0.0 Etot = 4.5513 EKtot = 3.7808 EPtot = 0.7705 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1427 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9132 EAMBER (non-restraint) = -0.1427 ------------------------------------------------------------------------------ NSTEP = 2362 TIME(PS) = 2.362 TEMP(K) = 635.86 PRESS = 0.0 Etot = 4.5625 EKtot = 3.7907 EPtot = 0.7718 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1426 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9143 EAMBER (non-restraint) = -0.1426 ------------------------------------------------------------------------------ NSTEP = 2363 TIME(PS) = 2.363 TEMP(K) = 635.56 PRESS = 0.0 Etot = 4.5620 EKtot = 3.7889 EPtot = 0.7731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9155 EAMBER (non-restraint) = -0.1424 ------------------------------------------------------------------------------ NSTEP = 2364 TIME(PS) = 2.364 TEMP(K) = 606.85 PRESS = 0.0 Etot = 4.3923 EKtot = 3.6178 EPtot = 0.7745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1423 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9168 EAMBER (non-restraint) = -0.1423 ------------------------------------------------------------------------------ NSTEP = 2365 TIME(PS) = 2.365 TEMP(K) = 583.04 PRESS = 0.0 Etot = 4.2517 EKtot = 3.4758 EPtot = 0.7759 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9181 EAMBER (non-restraint) = -0.1422 ------------------------------------------------------------------------------ NSTEP = 2366 TIME(PS) = 2.366 TEMP(K) = 576.24 PRESS = 0.0 Etot = 4.2125 EKtot = 3.4353 EPtot = 0.7772 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1421 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9193 EAMBER (non-restraint) = -0.1421 ------------------------------------------------------------------------------ NSTEP = 2367 TIME(PS) = 2.367 TEMP(K) = 562.04 PRESS = 0.0 Etot = 4.1292 EKtot = 3.3506 EPtot = 0.7785 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1420 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9205 EAMBER (non-restraint) = -0.1420 ------------------------------------------------------------------------------ NSTEP = 2368 TIME(PS) = 2.368 TEMP(K) = 557.03 PRESS = 0.0 Etot = 4.1005 EKtot = 3.3208 EPtot = 0.7797 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1420 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9216 EAMBER (non-restraint) = -0.1420 ------------------------------------------------------------------------------ NSTEP = 2369 TIME(PS) = 2.369 TEMP(K) = 556.40 PRESS = 0.0 Etot = 4.0979 EKtot = 3.3170 EPtot = 0.7809 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9228 EAMBER (non-restraint) = -0.1419 ------------------------------------------------------------------------------ NSTEP = 2370 TIME(PS) = 2.370 TEMP(K) = 553.41 PRESS = 0.0 Etot = 4.0813 EKtot = 3.2992 EPtot = 0.7821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1418 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9239 EAMBER (non-restraint) = -0.1418 ------------------------------------------------------------------------------ NSTEP = 2371 TIME(PS) = 2.371 TEMP(K) = 550.61 PRESS = 0.0 Etot = 4.0659 EKtot = 3.2825 EPtot = 0.7834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1418 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9252 EAMBER (non-restraint) = -0.1418 ------------------------------------------------------------------------------ NSTEP = 2372 TIME(PS) = 2.372 TEMP(K) = 566.26 PRESS = 0.0 Etot = 4.1605 EKtot = 3.3758 EPtot = 0.7847 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1417 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9264 EAMBER (non-restraint) = -0.1417 ------------------------------------------------------------------------------ NSTEP = 2373 TIME(PS) = 2.373 TEMP(K) = 579.47 PRESS = 0.0 Etot = 4.2406 EKtot = 3.4545 EPtot = 0.7861 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1416 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9277 EAMBER (non-restraint) = -0.1416 ------------------------------------------------------------------------------ NSTEP = 2374 TIME(PS) = 2.374 TEMP(K) = 595.69 PRESS = 0.0 Etot = 4.3387 EKtot = 3.5512 EPtot = 0.7875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1415 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9291 EAMBER (non-restraint) = -0.1415 ------------------------------------------------------------------------------ NSTEP = 2375 TIME(PS) = 2.375 TEMP(K) = 628.35 PRESS = 0.0 Etot = 4.5348 EKtot = 3.7460 EPtot = 0.7888 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1415 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9303 EAMBER (non-restraint) = -0.1415 ------------------------------------------------------------------------------ NSTEP = 2376 TIME(PS) = 2.376 TEMP(K) = 666.24 PRESS = 0.0 Etot = 4.7620 EKtot = 3.9719 EPtot = 0.7901 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1414 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9315 EAMBER (non-restraint) = -0.1414 ------------------------------------------------------------------------------ NSTEP = 2377 TIME(PS) = 2.377 TEMP(K) = 692.18 PRESS = 0.0 Etot = 4.9181 EKtot = 4.1265 EPtot = 0.7916 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1414 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9329 EAMBER (non-restraint) = -0.1414 ------------------------------------------------------------------------------ NSTEP = 2378 TIME(PS) = 2.378 TEMP(K) = 690.14 PRESS = 0.0 Etot = 4.9073 EKtot = 4.1143 EPtot = 0.7930 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1413 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9342 EAMBER (non-restraint) = -0.1413 ------------------------------------------------------------------------------ NSTEP = 2379 TIME(PS) = 2.379 TEMP(K) = 686.55 PRESS = 0.0 Etot = 4.8872 EKtot = 4.0929 EPtot = 0.7943 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9356 EAMBER (non-restraint) = -0.1412 ------------------------------------------------------------------------------ NSTEP = 2380 TIME(PS) = 2.380 TEMP(K) = 674.32 PRESS = 0.0 Etot = 4.8158 EKtot = 4.0200 EPtot = 0.7958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9370 EAMBER (non-restraint) = -0.1412 ------------------------------------------------------------------------------ NSTEP = 2381 TIME(PS) = 2.381 TEMP(K) = 655.81 PRESS = 0.0 Etot = 4.7068 EKtot = 3.9097 EPtot = 0.7971 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9382 EAMBER (non-restraint) = -0.1411 ------------------------------------------------------------------------------ NSTEP = 2382 TIME(PS) = 2.382 TEMP(K) = 644.45 PRESS = 0.0 Etot = 4.6404 EKtot = 3.8419 EPtot = 0.7985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1410 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9395 EAMBER (non-restraint) = -0.1410 ------------------------------------------------------------------------------ NSTEP = 2383 TIME(PS) = 2.383 TEMP(K) = 647.26 PRESS = 0.0 Etot = 4.6585 EKtot = 3.8587 EPtot = 0.7998 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1409 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9407 EAMBER (non-restraint) = -0.1409 ------------------------------------------------------------------------------ NSTEP = 2384 TIME(PS) = 2.384 TEMP(K) = 654.86 PRESS = 0.0 Etot = 4.7051 EKtot = 3.9040 EPtot = 0.8011 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1409 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9419 EAMBER (non-restraint) = -0.1409 ------------------------------------------------------------------------------ NSTEP = 2385 TIME(PS) = 2.385 TEMP(K) = 663.08 PRESS = 0.0 Etot = 4.7554 EKtot = 3.9530 EPtot = 0.8024 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1408 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9432 EAMBER (non-restraint) = -0.1408 ------------------------------------------------------------------------------ NSTEP = 2386 TIME(PS) = 2.386 TEMP(K) = 672.23 PRESS = 0.0 Etot = 4.8113 EKtot = 4.0076 EPtot = 0.8038 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1407 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9445 EAMBER (non-restraint) = -0.1407 ------------------------------------------------------------------------------ NSTEP = 2387 TIME(PS) = 2.387 TEMP(K) = 686.34 PRESS = 0.0 Etot = 4.8967 EKtot = 4.0917 EPtot = 0.8050 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9456 EAMBER (non-restraint) = -0.1406 ------------------------------------------------------------------------------ NSTEP = 2388 TIME(PS) = 2.388 TEMP(K) = 701.76 PRESS = 0.0 Etot = 4.9899 EKtot = 4.1836 EPtot = 0.8063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9469 EAMBER (non-restraint) = -0.1406 ------------------------------------------------------------------------------ NSTEP = 2389 TIME(PS) = 2.389 TEMP(K) = 681.12 PRESS = 0.0 Etot = 4.8683 EKtot = 4.0606 EPtot = 0.8078 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1405 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9483 EAMBER (non-restraint) = -0.1405 ------------------------------------------------------------------------------ NSTEP = 2390 TIME(PS) = 2.390 TEMP(K) = 642.01 PRESS = 0.0 Etot = 4.6366 EKtot = 3.8274 EPtot = 0.8092 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1404 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9496 EAMBER (non-restraint) = -0.1404 ------------------------------------------------------------------------------ NSTEP = 2391 TIME(PS) = 2.391 TEMP(K) = 633.83 PRESS = 0.0 Etot = 4.5893 EKtot = 3.7787 EPtot = 0.8106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9510 EAMBER (non-restraint) = -0.1403 ------------------------------------------------------------------------------ NSTEP = 2392 TIME(PS) = 2.392 TEMP(K) = 639.70 PRESS = 0.0 Etot = 4.6257 EKtot = 3.8136 EPtot = 0.8121 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1402 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9523 EAMBER (non-restraint) = -0.1402 ------------------------------------------------------------------------------ NSTEP = 2393 TIME(PS) = 2.393 TEMP(K) = 632.48 PRESS = 0.0 Etot = 4.5841 EKtot = 3.7706 EPtot = 0.8136 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1402 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9537 EAMBER (non-restraint) = -0.1402 ------------------------------------------------------------------------------ NSTEP = 2394 TIME(PS) = 2.394 TEMP(K) = 634.29 PRESS = 0.0 Etot = 4.5965 EKtot = 3.7814 EPtot = 0.8151 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9552 EAMBER (non-restraint) = -0.1401 ------------------------------------------------------------------------------ NSTEP = 2395 TIME(PS) = 2.395 TEMP(K) = 640.36 PRESS = 0.0 Etot = 4.6343 EKtot = 3.8175 EPtot = 0.8168 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9568 EAMBER (non-restraint) = -0.1400 ------------------------------------------------------------------------------ NSTEP = 2396 TIME(PS) = 2.396 TEMP(K) = 640.22 PRESS = 0.0 Etot = 4.6352 EKtot = 3.8167 EPtot = 0.8185 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9585 EAMBER (non-restraint) = -0.1399 ------------------------------------------------------------------------------ NSTEP = 2397 TIME(PS) = 2.397 TEMP(K) = 634.05 PRESS = 0.0 Etot = 4.6004 EKtot = 3.7800 EPtot = 0.8204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9602 EAMBER (non-restraint) = -0.1398 ------------------------------------------------------------------------------ NSTEP = 2398 TIME(PS) = 2.398 TEMP(K) = 633.30 PRESS = 0.0 Etot = 4.5978 EKtot = 3.7755 EPtot = 0.8223 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9620 EAMBER (non-restraint) = -0.1397 ------------------------------------------------------------------------------ NSTEP = 2399 TIME(PS) = 2.399 TEMP(K) = 638.80 PRESS = 0.0 Etot = 4.6325 EKtot = 3.8083 EPtot = 0.8242 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9638 EAMBER (non-restraint) = -0.1396 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) = 646.23 PRESS = 0.0 Etot = 4.6787 EKtot = 3.8525 EPtot = 0.8261 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1395 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9656 EAMBER (non-restraint) = -0.1395 ------------------------------------------------------------------------------ NSTEP = 2401 TIME(PS) = 2.401 TEMP(K) = 649.72 PRESS = 0.0 Etot = 4.7015 EKtot = 3.8734 EPtot = 0.8282 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9675 EAMBER (non-restraint) = -0.1394 ------------------------------------------------------------------------------ NSTEP = 2402 TIME(PS) = 2.402 TEMP(K) = 625.88 PRESS = 0.0 Etot = 4.5615 EKtot = 3.7312 EPtot = 0.8303 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1393 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9695 EAMBER (non-restraint) = -0.1393 ------------------------------------------------------------------------------ NSTEP = 2403 TIME(PS) = 2.403 TEMP(K) = 586.09 PRESS = 0.0 Etot = 4.3263 EKtot = 3.4940 EPtot = 0.8324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1392 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9715 EAMBER (non-restraint) = -0.1392 ------------------------------------------------------------------------------ NSTEP = 2404 TIME(PS) = 2.404 TEMP(K) = 552.27 PRESS = 0.0 Etot = 4.1267 EKtot = 3.2924 EPtot = 0.8343 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9733 EAMBER (non-restraint) = -0.1391 ------------------------------------------------------------------------------ NSTEP = 2405 TIME(PS) = 2.405 TEMP(K) = 533.83 PRESS = 0.0 Etot = 4.0185 EKtot = 3.1824 EPtot = 0.8361 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9750 EAMBER (non-restraint) = -0.1390 ------------------------------------------------------------------------------ NSTEP = 2406 TIME(PS) = 2.406 TEMP(K) = 523.55 PRESS = 0.0 Etot = 3.9590 EKtot = 3.1212 EPtot = 0.8378 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1389 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9767 EAMBER (non-restraint) = -0.1389 ------------------------------------------------------------------------------ NSTEP = 2407 TIME(PS) = 2.407 TEMP(K) = 502.11 PRESS = 0.0 Etot = 3.8330 EKtot = 2.9934 EPtot = 0.8397 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1387 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9784 EAMBER (non-restraint) = -0.1387 ------------------------------------------------------------------------------ NSTEP = 2408 TIME(PS) = 2.408 TEMP(K) = 489.28 PRESS = 0.0 Etot = 3.7585 EKtot = 2.9169 EPtot = 0.8416 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1386 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9802 EAMBER (non-restraint) = -0.1386 ------------------------------------------------------------------------------ NSTEP = 2409 TIME(PS) = 2.409 TEMP(K) = 488.66 PRESS = 0.0 Etot = 3.7567 EKtot = 2.9132 EPtot = 0.8436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1384 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9820 EAMBER (non-restraint) = -0.1384 ------------------------------------------------------------------------------ NSTEP = 2410 TIME(PS) = 2.410 TEMP(K) = 487.61 PRESS = 0.0 Etot = 3.7525 EKtot = 2.9069 EPtot = 0.8456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1383 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9839 EAMBER (non-restraint) = -0.1383 ------------------------------------------------------------------------------ NSTEP = 2411 TIME(PS) = 2.411 TEMP(K) = 493.84 PRESS = 0.0 Etot = 3.7916 EKtot = 2.9441 EPtot = 0.8476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9857 EAMBER (non-restraint) = -0.1381 ------------------------------------------------------------------------------ NSTEP = 2412 TIME(PS) = 2.412 TEMP(K) = 501.04 PRESS = 0.0 Etot = 3.8367 EKtot = 2.9870 EPtot = 0.8497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1380 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9877 EAMBER (non-restraint) = -0.1380 ------------------------------------------------------------------------------ NSTEP = 2413 TIME(PS) = 2.413 TEMP(K) = 511.07 PRESS = 0.0 Etot = 3.8987 EKtot = 3.0468 EPtot = 0.8519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1378 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9897 EAMBER (non-restraint) = -0.1378 ------------------------------------------------------------------------------ NSTEP = 2414 TIME(PS) = 2.414 TEMP(K) = 515.87 PRESS = 0.0 Etot = 3.9294 EKtot = 3.0754 EPtot = 0.8540 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9917 EAMBER (non-restraint) = -0.1377 ------------------------------------------------------------------------------ NSTEP = 2415 TIME(PS) = 2.415 TEMP(K) = 505.14 PRESS = 0.0 Etot = 3.8677 EKtot = 3.0114 EPtot = 0.8563 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9937 EAMBER (non-restraint) = -0.1375 ------------------------------------------------------------------------------ NSTEP = 2416 TIME(PS) = 2.416 TEMP(K) = 500.58 PRESS = 0.0 Etot = 3.8426 EKtot = 2.9843 EPtot = 0.8583 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9956 EAMBER (non-restraint) = -0.1373 ------------------------------------------------------------------------------ NSTEP = 2417 TIME(PS) = 2.417 TEMP(K) = 518.67 PRESS = 0.0 Etot = 3.9523 EKtot = 3.0921 EPtot = 0.8602 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9974 EAMBER (non-restraint) = -0.1372 ------------------------------------------------------------------------------ NSTEP = 2418 TIME(PS) = 2.418 TEMP(K) = 530.57 PRESS = 0.0 Etot = 4.0252 EKtot = 3.1631 EPtot = 0.8621 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9991 EAMBER (non-restraint) = -0.1370 ------------------------------------------------------------------------------ NSTEP = 2419 TIME(PS) = 2.419 TEMP(K) = 524.54 PRESS = 0.0 Etot = 3.9913 EKtot = 3.1271 EPtot = 0.8642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0010 EAMBER (non-restraint) = -0.1368 ------------------------------------------------------------------------------ NSTEP = 2420 TIME(PS) = 2.420 TEMP(K) = 529.87 PRESS = 0.0 Etot = 4.0250 EKtot = 3.1588 EPtot = 0.8662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0028 EAMBER (non-restraint) = -0.1366 ------------------------------------------------------------------------------ NSTEP = 2421 TIME(PS) = 2.421 TEMP(K) = 537.70 PRESS = 0.0 Etot = 4.0736 EKtot = 3.2055 EPtot = 0.8681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1365 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0046 EAMBER (non-restraint) = -0.1365 ------------------------------------------------------------------------------ NSTEP = 2422 TIME(PS) = 2.422 TEMP(K) = 534.54 PRESS = 0.0 Etot = 4.0567 EKtot = 3.1867 EPtot = 0.8700 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1363 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0064 EAMBER (non-restraint) = -0.1363 ------------------------------------------------------------------------------ NSTEP = 2423 TIME(PS) = 2.423 TEMP(K) = 520.04 PRESS = 0.0 Etot = 3.9722 EKtot = 3.1003 EPtot = 0.8719 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0081 EAMBER (non-restraint) = -0.1362 ------------------------------------------------------------------------------ NSTEP = 2424 TIME(PS) = 2.424 TEMP(K) = 508.57 PRESS = 0.0 Etot = 3.9057 EKtot = 3.0319 EPtot = 0.8738 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0098 EAMBER (non-restraint) = -0.1360 ------------------------------------------------------------------------------ NSTEP = 2425 TIME(PS) = 2.425 TEMP(K) = 505.20 PRESS = 0.0 Etot = 3.8874 EKtot = 3.0118 EPtot = 0.8756 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0115 EAMBER (non-restraint) = -0.1359 ------------------------------------------------------------------------------ NSTEP = 2426 TIME(PS) = 2.426 TEMP(K) = 484.95 PRESS = 0.0 Etot = 3.7685 EKtot = 2.8911 EPtot = 0.8774 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0131 EAMBER (non-restraint) = -0.1357 ------------------------------------------------------------------------------ NSTEP = 2427 TIME(PS) = 2.427 TEMP(K) = 467.48 PRESS = 0.0 Etot = 3.6660 EKtot = 2.7869 EPtot = 0.8791 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0147 EAMBER (non-restraint) = -0.1355 ------------------------------------------------------------------------------ NSTEP = 2428 TIME(PS) = 2.428 TEMP(K) = 467.09 PRESS = 0.0 Etot = 3.6657 EKtot = 2.7846 EPtot = 0.8811 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0165 EAMBER (non-restraint) = -0.1354 ------------------------------------------------------------------------------ NSTEP = 2429 TIME(PS) = 2.429 TEMP(K) = 477.65 PRESS = 0.0 Etot = 3.7309 EKtot = 2.8475 EPtot = 0.8834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0186 EAMBER (non-restraint) = -0.1352 ------------------------------------------------------------------------------ NSTEP = 2430 TIME(PS) = 2.430 TEMP(K) = 479.93 PRESS = 0.0 Etot = 3.7467 EKtot = 2.8611 EPtot = 0.8856 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0206 EAMBER (non-restraint) = -0.1350 ------------------------------------------------------------------------------ NSTEP = 2431 TIME(PS) = 2.431 TEMP(K) = 484.13 PRESS = 0.0 Etot = 3.7739 EKtot = 2.8862 EPtot = 0.8878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0226 EAMBER (non-restraint) = -0.1349 ------------------------------------------------------------------------------ NSTEP = 2432 TIME(PS) = 2.432 TEMP(K) = 507.19 PRESS = 0.0 Etot = 3.9138 EKtot = 3.0236 EPtot = 0.8902 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0249 EAMBER (non-restraint) = -0.1347 ------------------------------------------------------------------------------ NSTEP = 2433 TIME(PS) = 2.433 TEMP(K) = 502.04 PRESS = 0.0 Etot = 3.8856 EKtot = 2.9930 EPtot = 0.8927 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0271 EAMBER (non-restraint) = -0.1345 ------------------------------------------------------------------------------ NSTEP = 2434 TIME(PS) = 2.434 TEMP(K) = 482.91 PRESS = 0.0 Etot = 3.7739 EKtot = 2.8789 EPtot = 0.8950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1343 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0293 EAMBER (non-restraint) = -0.1343 ------------------------------------------------------------------------------ NSTEP = 2435 TIME(PS) = 2.435 TEMP(K) = 483.97 PRESS = 0.0 Etot = 3.7824 EKtot = 2.8852 EPtot = 0.8971 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0312 EAMBER (non-restraint) = -0.1341 ------------------------------------------------------------------------------ NSTEP = 2436 TIME(PS) = 2.436 TEMP(K) = 475.91 PRESS = 0.0 Etot = 3.7364 EKtot = 2.8372 EPtot = 0.8993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0332 EAMBER (non-restraint) = -0.1339 ------------------------------------------------------------------------------ NSTEP = 2437 TIME(PS) = 2.437 TEMP(K) = 466.50 PRESS = 0.0 Etot = 3.6825 EKtot = 2.7811 EPtot = 0.9015 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0352 EAMBER (non-restraint) = -0.1337 ------------------------------------------------------------------------------ NSTEP = 2438 TIME(PS) = 2.438 TEMP(K) = 482.67 PRESS = 0.0 Etot = 3.7813 EKtot = 2.8775 EPtot = 0.9039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1335 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0373 EAMBER (non-restraint) = -0.1335 ------------------------------------------------------------------------------ NSTEP = 2439 TIME(PS) = 2.439 TEMP(K) = 504.97 PRESS = 0.0 Etot = 3.9167 EKtot = 3.0104 EPtot = 0.9063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1333 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0396 EAMBER (non-restraint) = -0.1333 ------------------------------------------------------------------------------ NSTEP = 2440 TIME(PS) = 2.440 TEMP(K) = 500.99 PRESS = 0.0 Etot = 3.8955 EKtot = 2.9867 EPtot = 0.9088 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1330 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0418 EAMBER (non-restraint) = -0.1330 ------------------------------------------------------------------------------ NSTEP = 2441 TIME(PS) = 2.441 TEMP(K) = 493.58 PRESS = 0.0 Etot = 3.8538 EKtot = 2.9425 EPtot = 0.9112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1328 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0440 EAMBER (non-restraint) = -0.1328 ------------------------------------------------------------------------------ NSTEP = 2442 TIME(PS) = 2.442 TEMP(K) = 493.90 PRESS = 0.0 Etot = 3.8581 EKtot = 2.9444 EPtot = 0.9137 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1326 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0463 EAMBER (non-restraint) = -0.1326 ------------------------------------------------------------------------------ NSTEP = 2443 TIME(PS) = 2.443 TEMP(K) = 485.27 PRESS = 0.0 Etot = 3.8092 EKtot = 2.8930 EPtot = 0.9162 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1324 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0485 EAMBER (non-restraint) = -0.1324 ------------------------------------------------------------------------------ NSTEP = 2444 TIME(PS) = 2.444 TEMP(K) = 472.48 PRESS = 0.0 Etot = 3.7354 EKtot = 2.8167 EPtot = 0.9187 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1322 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0508 EAMBER (non-restraint) = -0.1322 ------------------------------------------------------------------------------ NSTEP = 2445 TIME(PS) = 2.445 TEMP(K) = 468.05 PRESS = 0.0 Etot = 3.7113 EKtot = 2.7903 EPtot = 0.9210 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1320 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0530 EAMBER (non-restraint) = -0.1320 ------------------------------------------------------------------------------ NSTEP = 2446 TIME(PS) = 2.446 TEMP(K) = 475.78 PRESS = 0.0 Etot = 3.7598 EKtot = 2.8364 EPtot = 0.9234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0552 EAMBER (non-restraint) = -0.1318 ------------------------------------------------------------------------------ NSTEP = 2447 TIME(PS) = 2.447 TEMP(K) = 469.31 PRESS = 0.0 Etot = 3.7236 EKtot = 2.7978 EPtot = 0.9258 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0574 EAMBER (non-restraint) = -0.1316 ------------------------------------------------------------------------------ NSTEP = 2448 TIME(PS) = 2.448 TEMP(K) = 449.48 PRESS = 0.0 Etot = 3.6077 EKtot = 2.6796 EPtot = 0.9281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1315 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0596 EAMBER (non-restraint) = -0.1315 ------------------------------------------------------------------------------ NSTEP = 2449 TIME(PS) = 2.449 TEMP(K) = 435.78 PRESS = 0.0 Etot = 3.5281 EKtot = 2.5979 EPtot = 0.9302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1313 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0615 EAMBER (non-restraint) = -0.1313 ------------------------------------------------------------------------------ NSTEP = 2450 TIME(PS) = 2.450 TEMP(K) = 421.28 PRESS = 0.0 Etot = 3.4437 EKtot = 2.5115 EPtot = 0.9322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1311 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0633 EAMBER (non-restraint) = -0.1311 ------------------------------------------------------------------------------ NSTEP = 2451 TIME(PS) = 2.451 TEMP(K) = 402.98 PRESS = 0.0 Etot = 3.3364 EKtot = 2.4024 EPtot = 0.9340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1310 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0650 EAMBER (non-restraint) = -0.1310 ------------------------------------------------------------------------------ NSTEP = 2452 TIME(PS) = 2.452 TEMP(K) = 401.96 PRESS = 0.0 Etot = 3.3322 EKtot = 2.3963 EPtot = 0.9358 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1309 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0667 EAMBER (non-restraint) = -0.1309 ------------------------------------------------------------------------------ NSTEP = 2453 TIME(PS) = 2.453 TEMP(K) = 426.21 PRESS = 0.0 Etot = 3.4785 EKtot = 2.5409 EPtot = 0.9376 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0683 EAMBER (non-restraint) = -0.1307 ------------------------------------------------------------------------------ NSTEP = 2454 TIME(PS) = 2.454 TEMP(K) = 442.31 PRESS = 0.0 Etot = 3.5760 EKtot = 2.6369 EPtot = 0.9392 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1306 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0698 EAMBER (non-restraint) = -0.1306 ------------------------------------------------------------------------------ NSTEP = 2455 TIME(PS) = 2.455 TEMP(K) = 438.10 PRESS = 0.0 Etot = 3.5526 EKtot = 2.6118 EPtot = 0.9408 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1305 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0713 EAMBER (non-restraint) = -0.1305 ------------------------------------------------------------------------------ NSTEP = 2456 TIME(PS) = 2.456 TEMP(K) = 434.27 PRESS = 0.0 Etot = 3.5312 EKtot = 2.5889 EPtot = 0.9423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1304 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0727 EAMBER (non-restraint) = -0.1304 ------------------------------------------------------------------------------ NSTEP = 2457 TIME(PS) = 2.457 TEMP(K) = 427.30 PRESS = 0.0 Etot = 3.4913 EKtot = 2.5474 EPtot = 0.9439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1303 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0742 EAMBER (non-restraint) = -0.1303 ------------------------------------------------------------------------------ NSTEP = 2458 TIME(PS) = 2.458 TEMP(K) = 428.37 PRESS = 0.0 Etot = 3.4991 EKtot = 2.5538 EPtot = 0.9454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1302 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0756 EAMBER (non-restraint) = -0.1302 ------------------------------------------------------------------------------ NSTEP = 2459 TIME(PS) = 2.459 TEMP(K) = 416.81 PRESS = 0.0 Etot = 3.4317 EKtot = 2.4848 EPtot = 0.9469 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1302 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0770 EAMBER (non-restraint) = -0.1302 ------------------------------------------------------------------------------ NSTEP = 2460 TIME(PS) = 2.460 TEMP(K) = 407.24 PRESS = 0.0 Etot = 3.3762 EKtot = 2.4278 EPtot = 0.9484 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1301 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0785 EAMBER (non-restraint) = -0.1301 ------------------------------------------------------------------------------ NSTEP = 2461 TIME(PS) = 2.461 TEMP(K) = 418.34 PRESS = 0.0 Etot = 3.4438 EKtot = 2.4939 EPtot = 0.9499 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1300 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0798 EAMBER (non-restraint) = -0.1300 ------------------------------------------------------------------------------ NSTEP = 2462 TIME(PS) = 2.462 TEMP(K) = 412.83 PRESS = 0.0 Etot = 3.4126 EKtot = 2.4611 EPtot = 0.9514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0813 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 2463 TIME(PS) = 2.463 TEMP(K) = 418.92 PRESS = 0.0 Etot = 3.4503 EKtot = 2.4974 EPtot = 0.9528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0826 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 2464 TIME(PS) = 2.464 TEMP(K) = 442.76 PRESS = 0.0 Etot = 3.5939 EKtot = 2.6396 EPtot = 0.9543 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0840 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 2465 TIME(PS) = 2.465 TEMP(K) = 434.46 PRESS = 0.0 Etot = 3.5460 EKtot = 2.5901 EPtot = 0.9559 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0855 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 2466 TIME(PS) = 2.466 TEMP(K) = 413.31 PRESS = 0.0 Etot = 3.4213 EKtot = 2.4640 EPtot = 0.9574 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0869 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 2467 TIME(PS) = 2.467 TEMP(K) = 409.87 PRESS = 0.0 Etot = 3.4022 EKtot = 2.4435 EPtot = 0.9587 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0882 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 2468 TIME(PS) = 2.468 TEMP(K) = 413.22 PRESS = 0.0 Etot = 3.4236 EKtot = 2.4635 EPtot = 0.9602 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1294 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0895 EAMBER (non-restraint) = -0.1294 ------------------------------------------------------------------------------ NSTEP = 2469 TIME(PS) = 2.469 TEMP(K) = 404.94 PRESS = 0.0 Etot = 3.3757 EKtot = 2.4141 EPtot = 0.9616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1293 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0909 EAMBER (non-restraint) = -0.1293 ------------------------------------------------------------------------------ NSTEP = 2470 TIME(PS) = 2.470 TEMP(K) = 397.76 PRESS = 0.0 Etot = 3.3341 EKtot = 2.3713 EPtot = 0.9628 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0921 EAMBER (non-restraint) = -0.1292 ------------------------------------------------------------------------------ NSTEP = 2471 TIME(PS) = 2.471 TEMP(K) = 396.88 PRESS = 0.0 Etot = 3.3301 EKtot = 2.3660 EPtot = 0.9641 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0933 EAMBER (non-restraint) = -0.1292 ------------------------------------------------------------------------------ NSTEP = 2472 TIME(PS) = 2.472 TEMP(K) = 396.97 PRESS = 0.0 Etot = 3.3321 EKtot = 2.3666 EPtot = 0.9656 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0947 EAMBER (non-restraint) = -0.1291 ------------------------------------------------------------------------------ NSTEP = 2473 TIME(PS) = 2.473 TEMP(K) = 402.36 PRESS = 0.0 Etot = 3.3659 EKtot = 2.3987 EPtot = 0.9672 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0962 EAMBER (non-restraint) = -0.1290 ------------------------------------------------------------------------------ NSTEP = 2474 TIME(PS) = 2.474 TEMP(K) = 390.84 PRESS = 0.0 Etot = 3.2988 EKtot = 2.3300 EPtot = 0.9687 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0977 EAMBER (non-restraint) = -0.1290 ------------------------------------------------------------------------------ NSTEP = 2475 TIME(PS) = 2.475 TEMP(K) = 364.72 PRESS = 0.0 Etot = 3.1447 EKtot = 2.1743 EPtot = 0.9704 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0993 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 2476 TIME(PS) = 2.476 TEMP(K) = 344.00 PRESS = 0.0 Etot = 3.0230 EKtot = 2.0508 EPtot = 0.9722 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1010 EAMBER (non-restraint) = -0.1288 ------------------------------------------------------------------------------ NSTEP = 2477 TIME(PS) = 2.477 TEMP(K) = 335.11 PRESS = 0.0 Etot = 2.9718 EKtot = 1.9978 EPtot = 0.9740 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1287 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1027 EAMBER (non-restraint) = -0.1287 ------------------------------------------------------------------------------ NSTEP = 2478 TIME(PS) = 2.478 TEMP(K) = 326.08 PRESS = 0.0 Etot = 2.9198 EKtot = 1.9440 EPtot = 0.9759 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1045 EAMBER (non-restraint) = -0.1286 ------------------------------------------------------------------------------ NSTEP = 2479 TIME(PS) = 2.479 TEMP(K) = 306.49 PRESS = 0.0 Etot = 2.8048 EKtot = 1.8271 EPtot = 0.9776 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1062 EAMBER (non-restraint) = -0.1286 ------------------------------------------------------------------------------ NSTEP = 2480 TIME(PS) = 2.480 TEMP(K) = 295.87 PRESS = 0.0 Etot = 2.7434 EKtot = 1.7639 EPtot = 0.9795 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1080 EAMBER (non-restraint) = -0.1285 ------------------------------------------------------------------------------ NSTEP = 2481 TIME(PS) = 2.481 TEMP(K) = 297.67 PRESS = 0.0 Etot = 2.7559 EKtot = 1.7746 EPtot = 0.9814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1097 EAMBER (non-restraint) = -0.1284 ------------------------------------------------------------------------------ NSTEP = 2482 TIME(PS) = 2.482 TEMP(K) = 300.89 PRESS = 0.0 Etot = 2.7770 EKtot = 1.7938 EPtot = 0.9833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1283 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1116 EAMBER (non-restraint) = -0.1283 ------------------------------------------------------------------------------ NSTEP = 2483 TIME(PS) = 2.483 TEMP(K) = 306.31 PRESS = 0.0 Etot = 2.8114 EKtot = 1.8261 EPtot = 0.9854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1136 EAMBER (non-restraint) = -0.1282 ------------------------------------------------------------------------------ NSTEP = 2484 TIME(PS) = 2.484 TEMP(K) = 318.31 PRESS = 0.0 Etot = 2.8851 EKtot = 1.8977 EPtot = 0.9874 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1155 EAMBER (non-restraint) = -0.1281 ------------------------------------------------------------------------------ NSTEP = 2485 TIME(PS) = 2.485 TEMP(K) = 325.99 PRESS = 0.0 Etot = 2.9331 EKtot = 1.9434 EPtot = 0.9897 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1177 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 2486 TIME(PS) = 2.486 TEMP(K) = 325.15 PRESS = 0.0 Etot = 2.9304 EKtot = 1.9384 EPtot = 0.9920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1199 EAMBER (non-restraint) = -0.1279 ------------------------------------------------------------------------------ NSTEP = 2487 TIME(PS) = 2.487 TEMP(K) = 329.80 PRESS = 0.0 Etot = 2.9604 EKtot = 1.9661 EPtot = 0.9943 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1220 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 2488 TIME(PS) = 2.488 TEMP(K) = 334.63 PRESS = 0.0 Etot = 2.9917 EKtot = 1.9949 EPtot = 0.9968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1244 EAMBER (non-restraint) = -0.1276 ------------------------------------------------------------------------------ NSTEP = 2489 TIME(PS) = 2.489 TEMP(K) = 332.81 PRESS = 0.0 Etot = 2.9831 EKtot = 1.9841 EPtot = 0.9991 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1266 EAMBER (non-restraint) = -0.1275 ------------------------------------------------------------------------------ NSTEP = 2490 TIME(PS) = 2.490 TEMP(K) = 341.80 PRESS = 0.0 Etot = 3.0389 EKtot = 2.0377 EPtot = 1.0012 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1287 EAMBER (non-restraint) = -0.1274 ------------------------------------------------------------------------------ NSTEP = 2491 TIME(PS) = 2.491 TEMP(K) = 349.80 PRESS = 0.0 Etot = 3.0890 EKtot = 2.0854 EPtot = 1.0037 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1310 EAMBER (non-restraint) = -0.1273 ------------------------------------------------------------------------------ NSTEP = 2492 TIME(PS) = 2.492 TEMP(K) = 351.67 PRESS = 0.0 Etot = 3.1023 EKtot = 2.0965 EPtot = 1.0058 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1330 EAMBER (non-restraint) = -0.1272 ------------------------------------------------------------------------------ NSTEP = 2493 TIME(PS) = 2.493 TEMP(K) = 347.93 PRESS = 0.0 Etot = 3.0825 EKtot = 2.0742 EPtot = 1.0082 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1353 EAMBER (non-restraint) = -0.1271 ------------------------------------------------------------------------------ NSTEP = 2494 TIME(PS) = 2.494 TEMP(K) = 346.16 PRESS = 0.0 Etot = 3.0743 EKtot = 2.0637 EPtot = 1.0106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1376 EAMBER (non-restraint) = -0.1270 ------------------------------------------------------------------------------ NSTEP = 2495 TIME(PS) = 2.495 TEMP(K) = 348.33 PRESS = 0.0 Etot = 3.0898 EKtot = 2.0766 EPtot = 1.0132 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1401 EAMBER (non-restraint) = -0.1269 ------------------------------------------------------------------------------ NSTEP = 2496 TIME(PS) = 2.496 TEMP(K) = 346.20 PRESS = 0.0 Etot = 3.0795 EKtot = 2.0639 EPtot = 1.0156 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1268 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1423 EAMBER (non-restraint) = -0.1268 ------------------------------------------------------------------------------ NSTEP = 2497 TIME(PS) = 2.497 TEMP(K) = 349.10 PRESS = 0.0 Etot = 3.0991 EKtot = 2.0812 EPtot = 1.0179 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1267 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1446 EAMBER (non-restraint) = -0.1267 ------------------------------------------------------------------------------ NSTEP = 2498 TIME(PS) = 2.498 TEMP(K) = 348.29 PRESS = 0.0 Etot = 3.0967 EKtot = 2.0764 EPtot = 1.0203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1266 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1469 EAMBER (non-restraint) = -0.1266 ------------------------------------------------------------------------------ NSTEP = 2499 TIME(PS) = 2.499 TEMP(K) = 332.83 PRESS = 0.0 Etot = 3.0069 EKtot = 1.9842 EPtot = 1.0227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1264 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1491 EAMBER (non-restraint) = -0.1264 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 2.500 TEMP(K) = 319.92 PRESS = 0.0 Etot = 2.9322 EKtot = 1.9072 EPtot = 1.0250 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1263 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1513 EAMBER (non-restraint) = -0.1263 ------------------------------------------------------------------------------ NSTEP = 2501 TIME(PS) = 2.501 TEMP(K) = 314.80 PRESS = 0.0 Etot = 2.9041 EKtot = 1.8767 EPtot = 1.0274 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1262 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1537 EAMBER (non-restraint) = -0.1262 ------------------------------------------------------------------------------ NSTEP = 2502 TIME(PS) = 2.502 TEMP(K) = 305.78 PRESS = 0.0 Etot = 2.8529 EKtot = 1.8229 EPtot = 1.0300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1261 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1561 EAMBER (non-restraint) = -0.1261 ------------------------------------------------------------------------------ NSTEP = 2503 TIME(PS) = 2.503 TEMP(K) = 300.38 PRESS = 0.0 Etot = 2.8233 EKtot = 1.7907 EPtot = 1.0326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1260 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1586 EAMBER (non-restraint) = -0.1260 ------------------------------------------------------------------------------ NSTEP = 2504 TIME(PS) = 2.504 TEMP(K) = 291.69 PRESS = 0.0 Etot = 2.7742 EKtot = 1.7389 EPtot = 1.0353 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1259 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1612 EAMBER (non-restraint) = -0.1259 ------------------------------------------------------------------------------ NSTEP = 2505 TIME(PS) = 2.505 TEMP(K) = 274.65 PRESS = 0.0 Etot = 2.6751 EKtot = 1.6373 EPtot = 1.0377 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1258 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1635 EAMBER (non-restraint) = -0.1258 ------------------------------------------------------------------------------ NSTEP = 2506 TIME(PS) = 2.506 TEMP(K) = 265.34 PRESS = 0.0 Etot = 2.6219 EKtot = 1.5818 EPtot = 1.0400 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1657 EAMBER (non-restraint) = -0.1257 ------------------------------------------------------------------------------ NSTEP = 2507 TIME(PS) = 2.507 TEMP(K) = 261.06 PRESS = 0.0 Etot = 2.5984 EKtot = 1.5563 EPtot = 1.0421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1256 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1677 EAMBER (non-restraint) = -0.1256 ------------------------------------------------------------------------------ NSTEP = 2508 TIME(PS) = 2.508 TEMP(K) = 249.28 PRESS = 0.0 Etot = 2.5303 EKtot = 1.4861 EPtot = 1.0442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1255 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1697 EAMBER (non-restraint) = -0.1255 ------------------------------------------------------------------------------ NSTEP = 2509 TIME(PS) = 2.509 TEMP(K) = 243.34 PRESS = 0.0 Etot = 2.4967 EKtot = 1.4507 EPtot = 1.0460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1255 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1714 EAMBER (non-restraint) = -0.1255 ------------------------------------------------------------------------------ NSTEP = 2510 TIME(PS) = 2.510 TEMP(K) = 241.81 PRESS = 0.0 Etot = 2.4892 EKtot = 1.4416 EPtot = 1.0476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1254 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1730 EAMBER (non-restraint) = -0.1254 ------------------------------------------------------------------------------ NSTEP = 2511 TIME(PS) = 2.511 TEMP(K) = 229.33 PRESS = 0.0 Etot = 2.4163 EKtot = 1.3672 EPtot = 1.0492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1253 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1745 EAMBER (non-restraint) = -0.1253 ------------------------------------------------------------------------------ NSTEP = 2512 TIME(PS) = 2.512 TEMP(K) = 217.94 PRESS = 0.0 Etot = 2.3500 EKtot = 1.2992 EPtot = 1.0508 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1252 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1760 EAMBER (non-restraint) = -0.1252 ------------------------------------------------------------------------------ NSTEP = 2513 TIME(PS) = 2.513 TEMP(K) = 225.89 PRESS = 0.0 Etot = 2.3991 EKtot = 1.3466 EPtot = 1.0525 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1251 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1776 EAMBER (non-restraint) = -0.1251 ------------------------------------------------------------------------------ NSTEP = 2514 TIME(PS) = 2.514 TEMP(K) = 244.68 PRESS = 0.0 Etot = 2.5128 EKtot = 1.4587 EPtot = 1.0541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1792 EAMBER (non-restraint) = -0.1250 ------------------------------------------------------------------------------ NSTEP = 2515 TIME(PS) = 2.515 TEMP(K) = 253.83 PRESS = 0.0 Etot = 2.5690 EKtot = 1.5132 EPtot = 1.0558 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1808 EAMBER (non-restraint) = -0.1250 ------------------------------------------------------------------------------ NSTEP = 2516 TIME(PS) = 2.516 TEMP(K) = 257.53 PRESS = 0.0 Etot = 2.5929 EKtot = 1.5353 EPtot = 1.0576 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1249 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1825 EAMBER (non-restraint) = -0.1249 ------------------------------------------------------------------------------ NSTEP = 2517 TIME(PS) = 2.517 TEMP(K) = 263.23 PRESS = 0.0 Etot = 2.6285 EKtot = 1.5693 EPtot = 1.0592 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1841 EAMBER (non-restraint) = -0.1248 ------------------------------------------------------------------------------ NSTEP = 2518 TIME(PS) = 2.518 TEMP(K) = 262.38 PRESS = 0.0 Etot = 2.6249 EKtot = 1.5642 EPtot = 1.0607 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1855 EAMBER (non-restraint) = -0.1248 ------------------------------------------------------------------------------ NSTEP = 2519 TIME(PS) = 2.519 TEMP(K) = 256.13 PRESS = 0.0 Etot = 2.5892 EKtot = 1.5269 EPtot = 1.0622 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1870 EAMBER (non-restraint) = -0.1247 ------------------------------------------------------------------------------ NSTEP = 2520 TIME(PS) = 2.520 TEMP(K) = 254.38 PRESS = 0.0 Etot = 2.5803 EKtot = 1.5165 EPtot = 1.0638 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1885 EAMBER (non-restraint) = -0.1247 ------------------------------------------------------------------------------ NSTEP = 2521 TIME(PS) = 2.521 TEMP(K) = 249.03 PRESS = 0.0 Etot = 2.5499 EKtot = 1.4846 EPtot = 1.0653 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1246 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1899 EAMBER (non-restraint) = -0.1246 ------------------------------------------------------------------------------ NSTEP = 2522 TIME(PS) = 2.522 TEMP(K) = 251.65 PRESS = 0.0 Etot = 2.5669 EKtot = 1.5002 EPtot = 1.0667 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1245 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1912 EAMBER (non-restraint) = -0.1245 ------------------------------------------------------------------------------ NSTEP = 2523 TIME(PS) = 2.523 TEMP(K) = 274.17 PRESS = 0.0 Etot = 2.7028 EKtot = 1.6345 EPtot = 1.0683 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1245 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1928 EAMBER (non-restraint) = -0.1245 ------------------------------------------------------------------------------ NSTEP = 2524 TIME(PS) = 2.524 TEMP(K) = 293.67 PRESS = 0.0 Etot = 2.8209 EKtot = 1.7507 EPtot = 1.0702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1244 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1945 EAMBER (non-restraint) = -0.1244 ------------------------------------------------------------------------------ NSTEP = 2525 TIME(PS) = 2.525 TEMP(K) = 298.74 PRESS = 0.0 Etot = 2.8531 EKtot = 1.7810 EPtot = 1.0721 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1243 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1964 EAMBER (non-restraint) = -0.1243 ------------------------------------------------------------------------------ NSTEP = 2526 TIME(PS) = 2.526 TEMP(K) = 288.17 PRESS = 0.0 Etot = 2.7920 EKtot = 1.7179 EPtot = 1.0741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1242 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1983 EAMBER (non-restraint) = -0.1242 ------------------------------------------------------------------------------ NSTEP = 2527 TIME(PS) = 2.527 TEMP(K) = 280.75 PRESS = 0.0 Etot = 2.7498 EKtot = 1.6737 EPtot = 1.0761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1242 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2003 EAMBER (non-restraint) = -0.1242 ------------------------------------------------------------------------------ NSTEP = 2528 TIME(PS) = 2.528 TEMP(K) = 289.58 PRESS = 0.0 Etot = 2.8047 EKtot = 1.7263 EPtot = 1.0783 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1241 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2024 EAMBER (non-restraint) = -0.1241 ------------------------------------------------------------------------------ NSTEP = 2529 TIME(PS) = 2.529 TEMP(K) = 285.73 PRESS = 0.0 Etot = 2.7837 EKtot = 1.7034 EPtot = 1.0803 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1240 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2043 EAMBER (non-restraint) = -0.1240 ------------------------------------------------------------------------------ NSTEP = 2530 TIME(PS) = 2.530 TEMP(K) = 281.69 PRESS = 0.0 Etot = 2.7615 EKtot = 1.6793 EPtot = 1.0822 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2062 EAMBER (non-restraint) = -0.1239 ------------------------------------------------------------------------------ NSTEP = 2531 TIME(PS) = 2.531 TEMP(K) = 286.49 PRESS = 0.0 Etot = 2.7924 EKtot = 1.7079 EPtot = 1.0845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2084 EAMBER (non-restraint) = -0.1239 ------------------------------------------------------------------------------ NSTEP = 2532 TIME(PS) = 2.532 TEMP(K) = 281.09 PRESS = 0.0 Etot = 2.7626 EKtot = 1.6758 EPtot = 1.0868 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2106 EAMBER (non-restraint) = -0.1238 ------------------------------------------------------------------------------ NSTEP = 2533 TIME(PS) = 2.533 TEMP(K) = 265.95 PRESS = 0.0 Etot = 2.6746 EKtot = 1.5855 EPtot = 1.0892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2128 EAMBER (non-restraint) = -0.1237 ------------------------------------------------------------------------------ NSTEP = 2534 TIME(PS) = 2.534 TEMP(K) = 251.03 PRESS = 0.0 Etot = 2.5878 EKtot = 1.4965 EPtot = 1.0913 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2149 EAMBER (non-restraint) = -0.1236 ------------------------------------------------------------------------------ NSTEP = 2535 TIME(PS) = 2.535 TEMP(K) = 241.18 PRESS = 0.0 Etot = 2.5310 EKtot = 1.4378 EPtot = 1.0932 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2167 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 2536 TIME(PS) = 2.536 TEMP(K) = 234.61 PRESS = 0.0 Etot = 2.4936 EKtot = 1.3987 EPtot = 1.0949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2184 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 2537 TIME(PS) = 2.537 TEMP(K) = 245.39 PRESS = 0.0 Etot = 2.5596 EKtot = 1.4629 EPtot = 1.0967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2201 EAMBER (non-restraint) = -0.1234 ------------------------------------------------------------------------------ NSTEP = 2538 TIME(PS) = 2.538 TEMP(K) = 264.99 PRESS = 0.0 Etot = 2.6783 EKtot = 1.5798 EPtot = 1.0985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2219 EAMBER (non-restraint) = -0.1234 ------------------------------------------------------------------------------ NSTEP = 2539 TIME(PS) = 2.539 TEMP(K) = 285.12 PRESS = 0.0 Etot = 2.8002 EKtot = 1.6998 EPtot = 1.1004 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2237 EAMBER (non-restraint) = -0.1233 ------------------------------------------------------------------------------ NSTEP = 2540 TIME(PS) = 2.540 TEMP(K) = 292.42 PRESS = 0.0 Etot = 2.8457 EKtot = 1.7433 EPtot = 1.1024 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2257 EAMBER (non-restraint) = -0.1233 ------------------------------------------------------------------------------ NSTEP = 2541 TIME(PS) = 2.541 TEMP(K) = 297.21 PRESS = 0.0 Etot = 2.8763 EKtot = 1.7719 EPtot = 1.1044 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2276 EAMBER (non-restraint) = -0.1232 ------------------------------------------------------------------------------ NSTEP = 2542 TIME(PS) = 2.542 TEMP(K) = 306.51 PRESS = 0.0 Etot = 2.9337 EKtot = 1.8273 EPtot = 1.1064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2296 EAMBER (non-restraint) = -0.1231 ------------------------------------------------------------------------------ NSTEP = 2543 TIME(PS) = 2.543 TEMP(K) = 323.64 PRESS = 0.0 Etot = 3.0378 EKtot = 1.9294 EPtot = 1.1084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2315 EAMBER (non-restraint) = -0.1231 ------------------------------------------------------------------------------ NSTEP = 2544 TIME(PS) = 2.544 TEMP(K) = 358.43 PRESS = 0.0 Etot = 3.2474 EKtot = 2.1368 EPtot = 1.1106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1230 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2336 EAMBER (non-restraint) = -0.1230 ------------------------------------------------------------------------------ NSTEP = 2545 TIME(PS) = 2.545 TEMP(K) = 382.54 PRESS = 0.0 Etot = 3.3932 EKtot = 2.2805 EPtot = 1.1127 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2356 EAMBER (non-restraint) = -0.1229 ------------------------------------------------------------------------------ NSTEP = 2546 TIME(PS) = 2.546 TEMP(K) = 389.08 PRESS = 0.0 Etot = 3.4342 EKtot = 2.3195 EPtot = 1.1147 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2375 EAMBER (non-restraint) = -0.1228 ------------------------------------------------------------------------------ NSTEP = 2547 TIME(PS) = 2.547 TEMP(K) = 399.85 PRESS = 0.0 Etot = 3.5005 EKtot = 2.3837 EPtot = 1.1168 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1227 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2396 EAMBER (non-restraint) = -0.1227 ------------------------------------------------------------------------------ NSTEP = 2548 TIME(PS) = 2.548 TEMP(K) = 396.86 PRESS = 0.0 Etot = 3.4847 EKtot = 2.3659 EPtot = 1.1187 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1226 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2414 EAMBER (non-restraint) = -0.1226 ------------------------------------------------------------------------------ NSTEP = 2549 TIME(PS) = 2.549 TEMP(K) = 401.16 PRESS = 0.0 Etot = 3.5121 EKtot = 2.3916 EPtot = 1.1205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2430 EAMBER (non-restraint) = -0.1225 ------------------------------------------------------------------------------ NSTEP = 2550 TIME(PS) = 2.550 TEMP(K) = 418.23 PRESS = 0.0 Etot = 3.6159 EKtot = 2.4933 EPtot = 1.1225 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2450 EAMBER (non-restraint) = -0.1225 ------------------------------------------------------------------------------ NSTEP = 2551 TIME(PS) = 2.551 TEMP(K) = 424.04 PRESS = 0.0 Etot = 3.6524 EKtot = 2.5280 EPtot = 1.1244 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1224 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2468 EAMBER (non-restraint) = -0.1224 ------------------------------------------------------------------------------ NSTEP = 2552 TIME(PS) = 2.552 TEMP(K) = 425.71 PRESS = 0.0 Etot = 3.6642 EKtot = 2.5379 EPtot = 1.1263 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1223 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2485 EAMBER (non-restraint) = -0.1223 ------------------------------------------------------------------------------ NSTEP = 2553 TIME(PS) = 2.553 TEMP(K) = 408.67 PRESS = 0.0 Etot = 3.5645 EKtot = 2.4363 EPtot = 1.1281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2503 EAMBER (non-restraint) = -0.1222 ------------------------------------------------------------------------------ NSTEP = 2554 TIME(PS) = 2.554 TEMP(K) = 392.58 PRESS = 0.0 Etot = 3.4703 EKtot = 2.3404 EPtot = 1.1300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1221 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2521 EAMBER (non-restraint) = -0.1221 ------------------------------------------------------------------------------ NSTEP = 2555 TIME(PS) = 2.555 TEMP(K) = 389.90 PRESS = 0.0 Etot = 3.4562 EKtot = 2.3244 EPtot = 1.1318 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2538 EAMBER (non-restraint) = -0.1220 ------------------------------------------------------------------------------ NSTEP = 2556 TIME(PS) = 2.556 TEMP(K) = 376.90 PRESS = 0.0 Etot = 3.3806 EKtot = 2.2469 EPtot = 1.1337 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2555 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 2557 TIME(PS) = 2.557 TEMP(K) = 360.83 PRESS = 0.0 Etot = 3.2865 EKtot = 2.1511 EPtot = 1.1354 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1218 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2572 EAMBER (non-restraint) = -0.1218 ------------------------------------------------------------------------------ NSTEP = 2558 TIME(PS) = 2.558 TEMP(K) = 365.10 PRESS = 0.0 Etot = 3.3136 EKtot = 2.1766 EPtot = 1.1370 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1217 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2587 EAMBER (non-restraint) = -0.1217 ------------------------------------------------------------------------------ NSTEP = 2559 TIME(PS) = 2.559 TEMP(K) = 372.90 PRESS = 0.0 Etot = 3.3615 EKtot = 2.2231 EPtot = 1.1384 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1216 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2601 EAMBER (non-restraint) = -0.1216 ------------------------------------------------------------------------------ NSTEP = 2560 TIME(PS) = 2.560 TEMP(K) = 366.47 PRESS = 0.0 Etot = 3.3246 EKtot = 2.1847 EPtot = 1.1399 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1215 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2614 EAMBER (non-restraint) = -0.1215 ------------------------------------------------------------------------------ NSTEP = 2561 TIME(PS) = 2.561 TEMP(K) = 365.31 PRESS = 0.0 Etot = 3.3191 EKtot = 2.1778 EPtot = 1.1413 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1215 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2628 EAMBER (non-restraint) = -0.1215 ------------------------------------------------------------------------------ NSTEP = 2562 TIME(PS) = 2.562 TEMP(K) = 385.17 PRESS = 0.0 Etot = 3.4390 EKtot = 2.2962 EPtot = 1.1427 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1214 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2641 EAMBER (non-restraint) = -0.1214 ------------------------------------------------------------------------------ NSTEP = 2563 TIME(PS) = 2.563 TEMP(K) = 398.14 PRESS = 0.0 Etot = 3.5180 EKtot = 2.3735 EPtot = 1.1444 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1212 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2657 EAMBER (non-restraint) = -0.1212 ------------------------------------------------------------------------------ NSTEP = 2564 TIME(PS) = 2.564 TEMP(K) = 407.83 PRESS = 0.0 Etot = 3.5774 EKtot = 2.4313 EPtot = 1.1461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1211 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2672 EAMBER (non-restraint) = -0.1211 ------------------------------------------------------------------------------ NSTEP = 2565 TIME(PS) = 2.565 TEMP(K) = 430.45 PRESS = 0.0 Etot = 3.7140 EKtot = 2.5661 EPtot = 1.1478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1210 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2688 EAMBER (non-restraint) = -0.1210 ------------------------------------------------------------------------------ NSTEP = 2566 TIME(PS) = 2.566 TEMP(K) = 444.10 PRESS = 0.0 Etot = 3.7971 EKtot = 2.6475 EPtot = 1.1496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1209 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2705 EAMBER (non-restraint) = -0.1209 ------------------------------------------------------------------------------ NSTEP = 2567 TIME(PS) = 2.567 TEMP(K) = 452.78 PRESS = 0.0 Etot = 3.8507 EKtot = 2.6993 EPtot = 1.1514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1207 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2721 EAMBER (non-restraint) = -0.1207 ------------------------------------------------------------------------------ NSTEP = 2568 TIME(PS) = 2.568 TEMP(K) = 460.46 PRESS = 0.0 Etot = 3.8983 EKtot = 2.7450 EPtot = 1.1533 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1206 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2739 EAMBER (non-restraint) = -0.1206 ------------------------------------------------------------------------------ NSTEP = 2569 TIME(PS) = 2.569 TEMP(K) = 478.53 PRESS = 0.0 Etot = 4.0079 EKtot = 2.8528 EPtot = 1.1551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1205 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2756 EAMBER (non-restraint) = -0.1205 ------------------------------------------------------------------------------ NSTEP = 2570 TIME(PS) = 2.570 TEMP(K) = 478.98 PRESS = 0.0 Etot = 4.0125 EKtot = 2.8555 EPtot = 1.1571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1203 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2774 EAMBER (non-restraint) = -0.1203 ------------------------------------------------------------------------------ NSTEP = 2571 TIME(PS) = 2.571 TEMP(K) = 473.97 PRESS = 0.0 Etot = 3.9844 EKtot = 2.8256 EPtot = 1.1588 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1202 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2790 EAMBER (non-restraint) = -0.1202 ------------------------------------------------------------------------------ NSTEP = 2572 TIME(PS) = 2.572 TEMP(K) = 483.60 PRESS = 0.0 Etot = 4.0434 EKtot = 2.8830 EPtot = 1.1604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1201 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2805 EAMBER (non-restraint) = -0.1201 ------------------------------------------------------------------------------ NSTEP = 2573 TIME(PS) = 2.573 TEMP(K) = 483.02 PRESS = 0.0 Etot = 4.0415 EKtot = 2.8796 EPtot = 1.1620 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1200 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2820 EAMBER (non-restraint) = -0.1200 ------------------------------------------------------------------------------ NSTEP = 2574 TIME(PS) = 2.574 TEMP(K) = 478.44 PRESS = 0.0 Etot = 4.0158 EKtot = 2.8523 EPtot = 1.1635 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1199 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2834 EAMBER (non-restraint) = -0.1199 ------------------------------------------------------------------------------ NSTEP = 2575 TIME(PS) = 2.575 TEMP(K) = 472.92 PRESS = 0.0 Etot = 3.9845 EKtot = 2.8193 EPtot = 1.1652 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1198 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2850 EAMBER (non-restraint) = -0.1198 ------------------------------------------------------------------------------ NSTEP = 2576 TIME(PS) = 2.576 TEMP(K) = 480.10 PRESS = 0.0 Etot = 4.0290 EKtot = 2.8621 EPtot = 1.1669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1196 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2865 EAMBER (non-restraint) = -0.1196 ------------------------------------------------------------------------------ NSTEP = 2577 TIME(PS) = 2.577 TEMP(K) = 478.02 PRESS = 0.0 Etot = 4.0185 EKtot = 2.8498 EPtot = 1.1688 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1195 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2883 EAMBER (non-restraint) = -0.1195 ------------------------------------------------------------------------------ NSTEP = 2578 TIME(PS) = 2.578 TEMP(K) = 471.89 PRESS = 0.0 Etot = 3.9838 EKtot = 2.8132 EPtot = 1.1706 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1194 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2900 EAMBER (non-restraint) = -0.1194 ------------------------------------------------------------------------------ NSTEP = 2579 TIME(PS) = 2.579 TEMP(K) = 479.29 PRESS = 0.0 Etot = 4.0296 EKtot = 2.8573 EPtot = 1.1723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1193 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2916 EAMBER (non-restraint) = -0.1193 ------------------------------------------------------------------------------ NSTEP = 2580 TIME(PS) = 2.580 TEMP(K) = 495.94 PRESS = 0.0 Etot = 4.1307 EKtot = 2.9566 EPtot = 1.1741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1192 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2933 EAMBER (non-restraint) = -0.1192 ------------------------------------------------------------------------------ NSTEP = 2581 TIME(PS) = 2.581 TEMP(K) = 505.66 PRESS = 0.0 Etot = 4.1904 EKtot = 3.0145 EPtot = 1.1758 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1191 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2949 EAMBER (non-restraint) = -0.1191 ------------------------------------------------------------------------------ NSTEP = 2582 TIME(PS) = 2.582 TEMP(K) = 503.37 PRESS = 0.0 Etot = 4.1787 EKtot = 3.0009 EPtot = 1.1778 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1190 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2968 EAMBER (non-restraint) = -0.1190 ------------------------------------------------------------------------------ NSTEP = 2583 TIME(PS) = 2.583 TEMP(K) = 508.46 PRESS = 0.0 Etot = 4.2111 EKtot = 3.0312 EPtot = 1.1799 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1189 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2987 EAMBER (non-restraint) = -0.1189 ------------------------------------------------------------------------------ NSTEP = 2584 TIME(PS) = 2.584 TEMP(K) = 504.76 PRESS = 0.0 Etot = 4.1913 EKtot = 3.0092 EPtot = 1.1822 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1188 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3010 EAMBER (non-restraint) = -0.1188 ------------------------------------------------------------------------------ NSTEP = 2585 TIME(PS) = 2.585 TEMP(K) = 497.32 PRESS = 0.0 Etot = 4.1494 EKtot = 2.9648 EPtot = 1.1846 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1187 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3033 EAMBER (non-restraint) = -0.1187 ------------------------------------------------------------------------------ NSTEP = 2586 TIME(PS) = 2.586 TEMP(K) = 502.98 PRESS = 0.0 Etot = 4.1854 EKtot = 2.9985 EPtot = 1.1869 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1186 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3055 EAMBER (non-restraint) = -0.1186 ------------------------------------------------------------------------------ NSTEP = 2587 TIME(PS) = 2.587 TEMP(K) = 511.80 PRESS = 0.0 Etot = 4.2403 EKtot = 3.0512 EPtot = 1.1891 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1185 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3077 EAMBER (non-restraint) = -0.1185 ------------------------------------------------------------------------------ NSTEP = 2588 TIME(PS) = 2.588 TEMP(K) = 498.57 PRESS = 0.0 Etot = 4.1637 EKtot = 2.9723 EPtot = 1.1914 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1184 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3098 EAMBER (non-restraint) = -0.1184 ------------------------------------------------------------------------------ NSTEP = 2589 TIME(PS) = 2.589 TEMP(K) = 489.27 PRESS = 0.0 Etot = 4.1103 EKtot = 2.9168 EPtot = 1.1934 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1184 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3118 EAMBER (non-restraint) = -0.1184 ------------------------------------------------------------------------------ NSTEP = 2590 TIME(PS) = 2.590 TEMP(K) = 497.24 PRESS = 0.0 Etot = 4.1599 EKtot = 2.9643 EPtot = 1.1955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1183 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3138 EAMBER (non-restraint) = -0.1183 ------------------------------------------------------------------------------ NSTEP = 2591 TIME(PS) = 2.591 TEMP(K) = 505.09 PRESS = 0.0 Etot = 4.2087 EKtot = 3.0111 EPtot = 1.1976 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1182 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3158 EAMBER (non-restraint) = -0.1182 ------------------------------------------------------------------------------ NSTEP = 2592 TIME(PS) = 2.592 TEMP(K) = 501.31 PRESS = 0.0 Etot = 4.1881 EKtot = 2.9886 EPtot = 1.1995 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1181 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3176 EAMBER (non-restraint) = -0.1181 ------------------------------------------------------------------------------ NSTEP = 2593 TIME(PS) = 2.593 TEMP(K) = 475.38 PRESS = 0.0 Etot = 4.0355 EKtot = 2.8340 EPtot = 1.2015 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1180 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3195 EAMBER (non-restraint) = -0.1180 ------------------------------------------------------------------------------ NSTEP = 2594 TIME(PS) = 2.594 TEMP(K) = 456.35 PRESS = 0.0 Etot = 3.9241 EKtot = 2.7206 EPtot = 1.2035 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1180 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3215 EAMBER (non-restraint) = -0.1180 ------------------------------------------------------------------------------ NSTEP = 2595 TIME(PS) = 2.595 TEMP(K) = 431.29 PRESS = 0.0 Etot = 3.7767 EKtot = 2.5712 EPtot = 1.2055 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1179 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3234 EAMBER (non-restraint) = -0.1179 ------------------------------------------------------------------------------ NSTEP = 2596 TIME(PS) = 2.596 TEMP(K) = 401.33 PRESS = 0.0 Etot = 3.6000 EKtot = 2.3926 EPtot = 1.2074 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1178 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3252 EAMBER (non-restraint) = -0.1178 ------------------------------------------------------------------------------ NSTEP = 2597 TIME(PS) = 2.597 TEMP(K) = 378.28 PRESS = 0.0 Etot = 3.4645 EKtot = 2.2552 EPtot = 1.2093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1177 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3271 EAMBER (non-restraint) = -0.1177 ------------------------------------------------------------------------------ NSTEP = 2598 TIME(PS) = 2.598 TEMP(K) = 359.31 PRESS = 0.0 Etot = 3.3530 EKtot = 2.1420 EPtot = 1.2110 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1177 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3287 EAMBER (non-restraint) = -0.1177 ------------------------------------------------------------------------------ NSTEP = 2599 TIME(PS) = 2.599 TEMP(K) = 338.08 PRESS = 0.0 Etot = 3.2283 EKtot = 2.0155 EPtot = 1.2128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1176 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3304 EAMBER (non-restraint) = -0.1176 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) = 326.43 PRESS = 0.0 Etot = 3.1607 EKtot = 1.9460 EPtot = 1.2146 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1175 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3322 EAMBER (non-restraint) = -0.1175 ------------------------------------------------------------------------------ NSTEP = 2601 TIME(PS) = 2.601 TEMP(K) = 328.01 PRESS = 0.0 Etot = 3.1720 EKtot = 1.9555 EPtot = 1.2165 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1174 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3339 EAMBER (non-restraint) = -0.1174 ------------------------------------------------------------------------------ NSTEP = 2602 TIME(PS) = 2.602 TEMP(K) = 320.81 PRESS = 0.0 Etot = 3.1308 EKtot = 1.9125 EPtot = 1.2182 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1174 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3356 EAMBER (non-restraint) = -0.1174 ------------------------------------------------------------------------------ NSTEP = 2603 TIME(PS) = 2.603 TEMP(K) = 300.22 PRESS = 0.0 Etot = 3.0097 EKtot = 1.7898 EPtot = 1.2199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1173 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3372 EAMBER (non-restraint) = -0.1173 ------------------------------------------------------------------------------ NSTEP = 2604 TIME(PS) = 2.604 TEMP(K) = 296.83 PRESS = 0.0 Etot = 2.9912 EKtot = 1.7696 EPtot = 1.2216 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1172 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3388 EAMBER (non-restraint) = -0.1172 ------------------------------------------------------------------------------ NSTEP = 2605 TIME(PS) = 2.605 TEMP(K) = 296.98 PRESS = 0.0 Etot = 2.9939 EKtot = 1.7704 EPtot = 1.2234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1171 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3405 EAMBER (non-restraint) = -0.1171 ------------------------------------------------------------------------------ NSTEP = 2606 TIME(PS) = 2.606 TEMP(K) = 282.08 PRESS = 0.0 Etot = 2.9068 EKtot = 1.6816 EPtot = 1.2252 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1169 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3421 EAMBER (non-restraint) = -0.1169 ------------------------------------------------------------------------------ NSTEP = 2607 TIME(PS) = 2.607 TEMP(K) = 284.74 PRESS = 0.0 Etot = 2.9246 EKtot = 1.6975 EPtot = 1.2271 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1168 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3440 EAMBER (non-restraint) = -0.1168 ------------------------------------------------------------------------------ NSTEP = 2608 TIME(PS) = 2.608 TEMP(K) = 281.49 PRESS = 0.0 Etot = 2.9070 EKtot = 1.6781 EPtot = 1.2288 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1168 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3456 EAMBER (non-restraint) = -0.1168 ------------------------------------------------------------------------------ NSTEP = 2609 TIME(PS) = 2.609 TEMP(K) = 283.78 PRESS = 0.0 Etot = 2.9224 EKtot = 1.6918 EPtot = 1.2306 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1167 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3473 EAMBER (non-restraint) = -0.1167 ------------------------------------------------------------------------------ NSTEP = 2610 TIME(PS) = 2.610 TEMP(K) = 282.85 PRESS = 0.0 Etot = 2.9187 EKtot = 1.6862 EPtot = 1.2324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1166 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3490 EAMBER (non-restraint) = -0.1166 ------------------------------------------------------------------------------ NSTEP = 2611 TIME(PS) = 2.611 TEMP(K) = 270.57 PRESS = 0.0 Etot = 2.8474 EKtot = 1.6130 EPtot = 1.2344 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1165 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3509 EAMBER (non-restraint) = -0.1165 ------------------------------------------------------------------------------ NSTEP = 2612 TIME(PS) = 2.612 TEMP(K) = 268.04 PRESS = 0.0 Etot = 2.8344 EKtot = 1.5979 EPtot = 1.2365 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1164 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3528 EAMBER (non-restraint) = -0.1164 ------------------------------------------------------------------------------ NSTEP = 2613 TIME(PS) = 2.613 TEMP(K) = 271.64 PRESS = 0.0 Etot = 2.8580 EKtot = 1.6194 EPtot = 1.2386 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1163 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3549 EAMBER (non-restraint) = -0.1163 ------------------------------------------------------------------------------ NSTEP = 2614 TIME(PS) = 2.614 TEMP(K) = 277.23 PRESS = 0.0 Etot = 2.8936 EKtot = 1.6527 EPtot = 1.2408 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3570 EAMBER (non-restraint) = -0.1161 ------------------------------------------------------------------------------ NSTEP = 2615 TIME(PS) = 2.615 TEMP(K) = 277.00 PRESS = 0.0 Etot = 2.8943 EKtot = 1.6513 EPtot = 1.2430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3590 EAMBER (non-restraint) = -0.1160 ------------------------------------------------------------------------------ NSTEP = 2616 TIME(PS) = 2.616 TEMP(K) = 285.78 PRESS = 0.0 Etot = 2.9484 EKtot = 1.7037 EPtot = 1.2447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3607 EAMBER (non-restraint) = -0.1159 ------------------------------------------------------------------------------ NSTEP = 2617 TIME(PS) = 2.617 TEMP(K) = 296.40 PRESS = 0.0 Etot = 3.0137 EKtot = 1.7670 EPtot = 1.2467 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1158 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3625 EAMBER (non-restraint) = -0.1158 ------------------------------------------------------------------------------ NSTEP = 2618 TIME(PS) = 2.618 TEMP(K) = 296.55 PRESS = 0.0 Etot = 3.0164 EKtot = 1.7679 EPtot = 1.2485 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1157 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3642 EAMBER (non-restraint) = -0.1157 ------------------------------------------------------------------------------ NSTEP = 2619 TIME(PS) = 2.619 TEMP(K) = 303.25 PRESS = 0.0 Etot = 3.0581 EKtot = 1.8079 EPtot = 1.2503 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3659 EAMBER (non-restraint) = -0.1156 ------------------------------------------------------------------------------ NSTEP = 2620 TIME(PS) = 2.620 TEMP(K) = 303.37 PRESS = 0.0 Etot = 3.0605 EKtot = 1.8085 EPtot = 1.2520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1155 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3675 EAMBER (non-restraint) = -0.1155 ------------------------------------------------------------------------------ NSTEP = 2621 TIME(PS) = 2.621 TEMP(K) = 292.21 PRESS = 0.0 Etot = 2.9958 EKtot = 1.7421 EPtot = 1.2537 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1154 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3691 EAMBER (non-restraint) = -0.1154 ------------------------------------------------------------------------------ NSTEP = 2622 TIME(PS) = 2.622 TEMP(K) = 277.30 PRESS = 0.0 Etot = 2.9085 EKtot = 1.6532 EPtot = 1.2554 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1153 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3707 EAMBER (non-restraint) = -0.1153 ------------------------------------------------------------------------------ NSTEP = 2623 TIME(PS) = 2.623 TEMP(K) = 273.67 PRESS = 0.0 Etot = 2.8884 EKtot = 1.6315 EPtot = 1.2569 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1152 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3721 EAMBER (non-restraint) = -0.1152 ------------------------------------------------------------------------------ NSTEP = 2624 TIME(PS) = 2.624 TEMP(K) = 279.22 PRESS = 0.0 Etot = 2.9228 EKtot = 1.6646 EPtot = 1.2582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1151 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3733 EAMBER (non-restraint) = -0.1151 ------------------------------------------------------------------------------ NSTEP = 2625 TIME(PS) = 2.625 TEMP(K) = 271.86 PRESS = 0.0 Etot = 2.8802 EKtot = 1.6207 EPtot = 1.2595 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1151 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3745 EAMBER (non-restraint) = -0.1151 ------------------------------------------------------------------------------ NSTEP = 2626 TIME(PS) = 2.626 TEMP(K) = 265.94 PRESS = 0.0 Etot = 2.8461 EKtot = 1.5855 EPtot = 1.2606 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1150 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3756 EAMBER (non-restraint) = -0.1150 ------------------------------------------------------------------------------ NSTEP = 2627 TIME(PS) = 2.627 TEMP(K) = 259.55 PRESS = 0.0 Etot = 2.8093 EKtot = 1.5473 EPtot = 1.2620 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1149 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3769 EAMBER (non-restraint) = -0.1149 ------------------------------------------------------------------------------ NSTEP = 2628 TIME(PS) = 2.628 TEMP(K) = 250.86 PRESS = 0.0 Etot = 2.7587 EKtot = 1.4955 EPtot = 1.2632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1148 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3780 EAMBER (non-restraint) = -0.1148 ------------------------------------------------------------------------------ NSTEP = 2629 TIME(PS) = 2.629 TEMP(K) = 255.87 PRESS = 0.0 Etot = 2.7899 EKtot = 1.5254 EPtot = 1.2645 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1147 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3792 EAMBER (non-restraint) = -0.1147 ------------------------------------------------------------------------------ NSTEP = 2630 TIME(PS) = 2.630 TEMP(K) = 259.16 PRESS = 0.0 Etot = 2.8109 EKtot = 1.5450 EPtot = 1.2659 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1146 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3806 EAMBER (non-restraint) = -0.1146 ------------------------------------------------------------------------------ NSTEP = 2631 TIME(PS) = 2.631 TEMP(K) = 261.28 PRESS = 0.0 Etot = 2.8251 EKtot = 1.5577 EPtot = 1.2675 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1145 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3820 EAMBER (non-restraint) = -0.1145 ------------------------------------------------------------------------------ NSTEP = 2632 TIME(PS) = 2.632 TEMP(K) = 260.23 PRESS = 0.0 Etot = 2.8207 EKtot = 1.5514 EPtot = 1.2693 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1144 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3837 EAMBER (non-restraint) = -0.1144 ------------------------------------------------------------------------------ NSTEP = 2633 TIME(PS) = 2.633 TEMP(K) = 255.90 PRESS = 0.0 Etot = 2.7967 EKtot = 1.5256 EPtot = 1.2711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1143 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3855 EAMBER (non-restraint) = -0.1143 ------------------------------------------------------------------------------ NSTEP = 2634 TIME(PS) = 2.634 TEMP(K) = 254.30 PRESS = 0.0 Etot = 2.7889 EKtot = 1.5160 EPtot = 1.2729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1142 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3871 EAMBER (non-restraint) = -0.1142 ------------------------------------------------------------------------------ NSTEP = 2635 TIME(PS) = 2.635 TEMP(K) = 242.07 PRESS = 0.0 Etot = 2.7175 EKtot = 1.4431 EPtot = 1.2744 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1141 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3886 EAMBER (non-restraint) = -0.1141 ------------------------------------------------------------------------------ NSTEP = 2636 TIME(PS) = 2.636 TEMP(K) = 243.27 PRESS = 0.0 Etot = 2.7262 EKtot = 1.4503 EPtot = 1.2759 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1140 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3899 EAMBER (non-restraint) = -0.1140 ------------------------------------------------------------------------------ NSTEP = 2637 TIME(PS) = 2.637 TEMP(K) = 256.97 PRESS = 0.0 Etot = 2.8093 EKtot = 1.5319 EPtot = 1.2774 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1139 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3913 EAMBER (non-restraint) = -0.1139 ------------------------------------------------------------------------------ NSTEP = 2638 TIME(PS) = 2.638 TEMP(K) = 261.31 PRESS = 0.0 Etot = 2.8366 EKtot = 1.5578 EPtot = 1.2788 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1138 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3926 EAMBER (non-restraint) = -0.1138 ------------------------------------------------------------------------------ NSTEP = 2639 TIME(PS) = 2.639 TEMP(K) = 261.30 PRESS = 0.0 Etot = 2.8382 EKtot = 1.5578 EPtot = 1.2805 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1137 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3942 EAMBER (non-restraint) = -0.1137 ------------------------------------------------------------------------------ NSTEP = 2640 TIME(PS) = 2.640 TEMP(K) = 262.48 PRESS = 0.0 Etot = 2.8468 EKtot = 1.5648 EPtot = 1.2820 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1136 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3956 EAMBER (non-restraint) = -0.1136 ------------------------------------------------------------------------------ NSTEP = 2641 TIME(PS) = 2.641 TEMP(K) = 260.01 PRESS = 0.0 Etot = 2.8336 EKtot = 1.5501 EPtot = 1.2835 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1135 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3970 EAMBER (non-restraint) = -0.1135 ------------------------------------------------------------------------------ NSTEP = 2642 TIME(PS) = 2.642 TEMP(K) = 255.20 PRESS = 0.0 Etot = 2.8066 EKtot = 1.5214 EPtot = 1.2852 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1134 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3986 EAMBER (non-restraint) = -0.1134 ------------------------------------------------------------------------------ NSTEP = 2643 TIME(PS) = 2.643 TEMP(K) = 258.98 PRESS = 0.0 Etot = 2.8308 EKtot = 1.5439 EPtot = 1.2869 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1133 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4001 EAMBER (non-restraint) = -0.1133 ------------------------------------------------------------------------------ NSTEP = 2644 TIME(PS) = 2.644 TEMP(K) = 265.55 PRESS = 0.0 Etot = 2.8714 EKtot = 1.5831 EPtot = 1.2883 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1131 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4015 EAMBER (non-restraint) = -0.1131 ------------------------------------------------------------------------------ NSTEP = 2645 TIME(PS) = 2.645 TEMP(K) = 267.82 PRESS = 0.0 Etot = 2.8865 EKtot = 1.5966 EPtot = 1.2899 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1130 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4029 EAMBER (non-restraint) = -0.1130 ------------------------------------------------------------------------------ NSTEP = 2646 TIME(PS) = 2.646 TEMP(K) = 285.86 PRESS = 0.0 Etot = 2.9954 EKtot = 1.7042 EPtot = 1.2913 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1129 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4042 EAMBER (non-restraint) = -0.1129 ------------------------------------------------------------------------------ NSTEP = 2647 TIME(PS) = 2.647 TEMP(K) = 297.39 PRESS = 0.0 Etot = 3.0655 EKtot = 1.7729 EPtot = 1.2926 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1128 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4054 EAMBER (non-restraint) = -0.1128 ------------------------------------------------------------------------------ NSTEP = 2648 TIME(PS) = 2.648 TEMP(K) = 273.32 PRESS = 0.0 Etot = 2.9234 EKtot = 1.6294 EPtot = 1.2940 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1128 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4067 EAMBER (non-restraint) = -0.1128 ------------------------------------------------------------------------------ NSTEP = 2649 TIME(PS) = 2.649 TEMP(K) = 258.96 PRESS = 0.0 Etot = 2.8391 EKtot = 1.5438 EPtot = 1.2953 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1127 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4080 EAMBER (non-restraint) = -0.1127 ------------------------------------------------------------------------------ NSTEP = 2650 TIME(PS) = 2.650 TEMP(K) = 259.90 PRESS = 0.0 Etot = 2.8462 EKtot = 1.5494 EPtot = 1.2968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1126 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4093 EAMBER (non-restraint) = -0.1126 ------------------------------------------------------------------------------ NSTEP = 2651 TIME(PS) = 2.651 TEMP(K) = 250.72 PRESS = 0.0 Etot = 2.7928 EKtot = 1.4947 EPtot = 1.2981 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1125 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4106 EAMBER (non-restraint) = -0.1125 ------------------------------------------------------------------------------ NSTEP = 2652 TIME(PS) = 2.652 TEMP(K) = 255.35 PRESS = 0.0 Etot = 2.8219 EKtot = 1.5223 EPtot = 1.2996 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1124 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4120 EAMBER (non-restraint) = -0.1124 ------------------------------------------------------------------------------ NSTEP = 2653 TIME(PS) = 2.653 TEMP(K) = 274.29 PRESS = 0.0 Etot = 2.9364 EKtot = 1.6352 EPtot = 1.3012 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1123 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4135 EAMBER (non-restraint) = -0.1123 ------------------------------------------------------------------------------ NSTEP = 2654 TIME(PS) = 2.654 TEMP(K) = 283.45 PRESS = 0.0 Etot = 2.9927 EKtot = 1.6898 EPtot = 1.3029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1122 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4150 EAMBER (non-restraint) = -0.1122 ------------------------------------------------------------------------------ NSTEP = 2655 TIME(PS) = 2.655 TEMP(K) = 276.17 PRESS = 0.0 Etot = 2.9509 EKtot = 1.6464 EPtot = 1.3045 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1120 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4165 EAMBER (non-restraint) = -0.1120 ------------------------------------------------------------------------------ NSTEP = 2656 TIME(PS) = 2.656 TEMP(K) = 277.46 PRESS = 0.0 Etot = 2.9603 EKtot = 1.6541 EPtot = 1.3062 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1119 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4181 EAMBER (non-restraint) = -0.1119 ------------------------------------------------------------------------------ NSTEP = 2657 TIME(PS) = 2.657 TEMP(K) = 283.36 PRESS = 0.0 Etot = 2.9972 EKtot = 1.6893 EPtot = 1.3080 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1118 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4198 EAMBER (non-restraint) = -0.1118 ------------------------------------------------------------------------------ NSTEP = 2658 TIME(PS) = 2.658 TEMP(K) = 279.13 PRESS = 0.0 Etot = 2.9737 EKtot = 1.6641 EPtot = 1.3096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1117 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4213 EAMBER (non-restraint) = -0.1117 ------------------------------------------------------------------------------ NSTEP = 2659 TIME(PS) = 2.659 TEMP(K) = 285.02 PRESS = 0.0 Etot = 3.0103 EKtot = 1.6992 EPtot = 1.3112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1115 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4227 EAMBER (non-restraint) = -0.1115 ------------------------------------------------------------------------------ NSTEP = 2660 TIME(PS) = 2.660 TEMP(K) = 315.23 PRESS = 0.0 Etot = 3.1919 EKtot = 1.8792 EPtot = 1.3126 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1114 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4240 EAMBER (non-restraint) = -0.1114 ------------------------------------------------------------------------------ NSTEP = 2661 TIME(PS) = 2.661 TEMP(K) = 341.50 PRESS = 0.0 Etot = 3.3500 EKtot = 2.0359 EPtot = 1.3141 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1113 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4254 EAMBER (non-restraint) = -0.1113 ------------------------------------------------------------------------------ NSTEP = 2662 TIME(PS) = 2.662 TEMP(K) = 346.09 PRESS = 0.0 Etot = 3.3789 EKtot = 2.0632 EPtot = 1.3156 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1111 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4268 EAMBER (non-restraint) = -0.1111 ------------------------------------------------------------------------------ NSTEP = 2663 TIME(PS) = 2.663 TEMP(K) = 332.58 PRESS = 0.0 Etot = 3.2998 EKtot = 1.9827 EPtot = 1.3171 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1110 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4282 EAMBER (non-restraint) = -0.1110 ------------------------------------------------------------------------------ NSTEP = 2664 TIME(PS) = 2.664 TEMP(K) = 326.68 PRESS = 0.0 Etot = 3.2662 EKtot = 1.9475 EPtot = 1.3187 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1109 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4296 EAMBER (non-restraint) = -0.1109 ------------------------------------------------------------------------------ NSTEP = 2665 TIME(PS) = 2.665 TEMP(K) = 331.07 PRESS = 0.0 Etot = 3.2939 EKtot = 1.9737 EPtot = 1.3203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1108 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4311 EAMBER (non-restraint) = -0.1108 ------------------------------------------------------------------------------ NSTEP = 2666 TIME(PS) = 2.666 TEMP(K) = 328.64 PRESS = 0.0 Etot = 3.2812 EKtot = 1.9592 EPtot = 1.3220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1107 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4327 EAMBER (non-restraint) = -0.1107 ------------------------------------------------------------------------------ NSTEP = 2667 TIME(PS) = 2.667 TEMP(K) = 325.69 PRESS = 0.0 Etot = 3.2652 EKtot = 1.9416 EPtot = 1.3236 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1106 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4341 EAMBER (non-restraint) = -0.1106 ------------------------------------------------------------------------------ NSTEP = 2668 TIME(PS) = 2.668 TEMP(K) = 317.19 PRESS = 0.0 Etot = 3.2161 EKtot = 1.8910 EPtot = 1.3252 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1105 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4356 EAMBER (non-restraint) = -0.1105 ------------------------------------------------------------------------------ NSTEP = 2669 TIME(PS) = 2.669 TEMP(K) = 307.99 PRESS = 0.0 Etot = 3.1627 EKtot = 1.8361 EPtot = 1.3267 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1103 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4370 EAMBER (non-restraint) = -0.1103 ------------------------------------------------------------------------------ NSTEP = 2670 TIME(PS) = 2.670 TEMP(K) = 303.47 PRESS = 0.0 Etot = 3.1374 EKtot = 1.8092 EPtot = 1.3282 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1102 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4385 EAMBER (non-restraint) = -0.1102 ------------------------------------------------------------------------------ NSTEP = 2671 TIME(PS) = 2.671 TEMP(K) = 309.13 PRESS = 0.0 Etot = 3.1729 EKtot = 1.8429 EPtot = 1.3300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1101 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4401 EAMBER (non-restraint) = -0.1101 ------------------------------------------------------------------------------ NSTEP = 2672 TIME(PS) = 2.672 TEMP(K) = 317.59 PRESS = 0.0 Etot = 3.2250 EKtot = 1.8934 EPtot = 1.3316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1100 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4416 EAMBER (non-restraint) = -0.1100 ------------------------------------------------------------------------------ NSTEP = 2673 TIME(PS) = 2.673 TEMP(K) = 326.17 PRESS = 0.0 Etot = 3.2778 EKtot = 1.9445 EPtot = 1.3333 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1098 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4431 EAMBER (non-restraint) = -0.1098 ------------------------------------------------------------------------------ NSTEP = 2674 TIME(PS) = 2.674 TEMP(K) = 333.94 PRESS = 0.0 Etot = 3.3260 EKtot = 1.9908 EPtot = 1.3351 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1097 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4449 EAMBER (non-restraint) = -0.1097 ------------------------------------------------------------------------------ NSTEP = 2675 TIME(PS) = 2.675 TEMP(K) = 332.21 PRESS = 0.0 Etot = 3.3176 EKtot = 1.9805 EPtot = 1.3371 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1096 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4467 EAMBER (non-restraint) = -0.1096 ------------------------------------------------------------------------------ NSTEP = 2676 TIME(PS) = 2.676 TEMP(K) = 337.60 PRESS = 0.0 Etot = 3.3516 EKtot = 2.0126 EPtot = 1.3389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1094 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4484 EAMBER (non-restraint) = -0.1094 ------------------------------------------------------------------------------ NSTEP = 2677 TIME(PS) = 2.677 TEMP(K) = 348.68 PRESS = 0.0 Etot = 3.4195 EKtot = 2.0787 EPtot = 1.3408 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1093 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4501 EAMBER (non-restraint) = -0.1093 ------------------------------------------------------------------------------ NSTEP = 2678 TIME(PS) = 2.678 TEMP(K) = 367.54 PRESS = 0.0 Etot = 3.5337 EKtot = 2.1911 EPtot = 1.3426 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1092 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4517 EAMBER (non-restraint) = -0.1092 ------------------------------------------------------------------------------ NSTEP = 2679 TIME(PS) = 2.679 TEMP(K) = 385.56 PRESS = 0.0 Etot = 3.6429 EKtot = 2.2985 EPtot = 1.3443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1090 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4534 EAMBER (non-restraint) = -0.1090 ------------------------------------------------------------------------------ NSTEP = 2680 TIME(PS) = 2.680 TEMP(K) = 380.03 PRESS = 0.0 Etot = 3.6114 EKtot = 2.2656 EPtot = 1.3459 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1089 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4548 EAMBER (non-restraint) = -0.1089 ------------------------------------------------------------------------------ NSTEP = 2681 TIME(PS) = 2.681 TEMP(K) = 379.78 PRESS = 0.0 Etot = 3.6115 EKtot = 2.2641 EPtot = 1.3474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4563 EAMBER (non-restraint) = -0.1088 ------------------------------------------------------------------------------ NSTEP = 2682 TIME(PS) = 2.682 TEMP(K) = 367.63 PRESS = 0.0 Etot = 3.5408 EKtot = 2.1916 EPtot = 1.3491 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1087 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4578 EAMBER (non-restraint) = -0.1087 ------------------------------------------------------------------------------ NSTEP = 2683 TIME(PS) = 2.683 TEMP(K) = 350.99 PRESS = 0.0 Etot = 3.4432 EKtot = 2.0924 EPtot = 1.3507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1086 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4593 EAMBER (non-restraint) = -0.1086 ------------------------------------------------------------------------------ NSTEP = 2684 TIME(PS) = 2.684 TEMP(K) = 344.79 PRESS = 0.0 Etot = 3.4080 EKtot = 2.0555 EPtot = 1.3525 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4609 EAMBER (non-restraint) = -0.1085 ------------------------------------------------------------------------------ NSTEP = 2685 TIME(PS) = 2.685 TEMP(K) = 331.63 PRESS = 0.0 Etot = 3.3313 EKtot = 1.9770 EPtot = 1.3542 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4626 EAMBER (non-restraint) = -0.1084 ------------------------------------------------------------------------------ NSTEP = 2686 TIME(PS) = 2.686 TEMP(K) = 333.35 PRESS = 0.0 Etot = 3.3433 EKtot = 1.9873 EPtot = 1.3560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4643 EAMBER (non-restraint) = -0.1083 ------------------------------------------------------------------------------ NSTEP = 2687 TIME(PS) = 2.687 TEMP(K) = 352.14 PRESS = 0.0 Etot = 3.4573 EKtot = 2.0993 EPtot = 1.3580 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4662 EAMBER (non-restraint) = -0.1082 ------------------------------------------------------------------------------ NSTEP = 2688 TIME(PS) = 2.688 TEMP(K) = 367.60 PRESS = 0.0 Etot = 3.5516 EKtot = 2.1915 EPtot = 1.3602 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1081 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4683 EAMBER (non-restraint) = -0.1081 ------------------------------------------------------------------------------ NSTEP = 2689 TIME(PS) = 2.689 TEMP(K) = 365.16 PRESS = 0.0 Etot = 3.5392 EKtot = 2.1769 EPtot = 1.3623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1080 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4703 EAMBER (non-restraint) = -0.1080 ------------------------------------------------------------------------------ NSTEP = 2690 TIME(PS) = 2.690 TEMP(K) = 347.08 PRESS = 0.0 Etot = 3.4333 EKtot = 2.0691 EPtot = 1.3642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4721 EAMBER (non-restraint) = -0.1079 ------------------------------------------------------------------------------ NSTEP = 2691 TIME(PS) = 2.691 TEMP(K) = 321.50 PRESS = 0.0 Etot = 3.2828 EKtot = 1.9167 EPtot = 1.3662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4740 EAMBER (non-restraint) = -0.1078 ------------------------------------------------------------------------------ NSTEP = 2692 TIME(PS) = 2.692 TEMP(K) = 309.14 PRESS = 0.0 Etot = 3.2106 EKtot = 1.8429 EPtot = 1.3676 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4754 EAMBER (non-restraint) = -0.1077 ------------------------------------------------------------------------------ NSTEP = 2693 TIME(PS) = 2.693 TEMP(K) = 304.75 PRESS = 0.0 Etot = 3.1857 EKtot = 1.8168 EPtot = 1.3689 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4766 EAMBER (non-restraint) = -0.1077 ------------------------------------------------------------------------------ NSTEP = 2694 TIME(PS) = 2.694 TEMP(K) = 287.30 PRESS = 0.0 Etot = 3.0830 EKtot = 1.7128 EPtot = 1.3702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4779 EAMBER (non-restraint) = -0.1076 ------------------------------------------------------------------------------ NSTEP = 2695 TIME(PS) = 2.695 TEMP(K) = 273.63 PRESS = 0.0 Etot = 3.0029 EKtot = 1.6313 EPtot = 1.3716 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4792 EAMBER (non-restraint) = -0.1076 ------------------------------------------------------------------------------ NSTEP = 2696 TIME(PS) = 2.696 TEMP(K) = 269.09 PRESS = 0.0 Etot = 2.9771 EKtot = 1.6042 EPtot = 1.3729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4804 EAMBER (non-restraint) = -0.1075 ------------------------------------------------------------------------------ NSTEP = 2697 TIME(PS) = 2.697 TEMP(K) = 266.12 PRESS = 0.0 Etot = 2.9607 EKtot = 1.5865 EPtot = 1.3742 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4816 EAMBER (non-restraint) = -0.1075 ------------------------------------------------------------------------------ NSTEP = 2698 TIME(PS) = 2.698 TEMP(K) = 270.74 PRESS = 0.0 Etot = 2.9897 EKtot = 1.6140 EPtot = 1.3756 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1074 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4830 EAMBER (non-restraint) = -0.1074 ------------------------------------------------------------------------------ NSTEP = 2699 TIME(PS) = 2.699 TEMP(K) = 283.95 PRESS = 0.0 Etot = 3.0696 EKtot = 1.6928 EPtot = 1.3768 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1074 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4842 EAMBER (non-restraint) = -0.1074 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 2.700 TEMP(K) = 295.12 PRESS = 0.0 Etot = 3.1374 EKtot = 1.7594 EPtot = 1.3781 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4854 EAMBER (non-restraint) = -0.1073 ------------------------------------------------------------------------------ NSTEP = 2701 TIME(PS) = 2.701 TEMP(K) = 289.42 PRESS = 0.0 Etot = 3.1046 EKtot = 1.7254 EPtot = 1.3792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4864 EAMBER (non-restraint) = -0.1072 ------------------------------------------------------------------------------ NSTEP = 2702 TIME(PS) = 2.702 TEMP(K) = 275.26 PRESS = 0.0 Etot = 3.0212 EKtot = 1.6410 EPtot = 1.3802 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4874 EAMBER (non-restraint) = -0.1072 ------------------------------------------------------------------------------ NSTEP = 2703 TIME(PS) = 2.703 TEMP(K) = 266.95 PRESS = 0.0 Etot = 2.9725 EKtot = 1.5914 EPtot = 1.3811 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4882 EAMBER (non-restraint) = -0.1071 ------------------------------------------------------------------------------ NSTEP = 2704 TIME(PS) = 2.704 TEMP(K) = 268.90 PRESS = 0.0 Etot = 2.9850 EKtot = 1.6030 EPtot = 1.3820 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4890 EAMBER (non-restraint) = -0.1071 ------------------------------------------------------------------------------ NSTEP = 2705 TIME(PS) = 2.705 TEMP(K) = 280.99 PRESS = 0.0 Etot = 3.0585 EKtot = 1.6752 EPtot = 1.3833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1070 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4903 EAMBER (non-restraint) = -0.1070 ------------------------------------------------------------------------------ NSTEP = 2706 TIME(PS) = 2.706 TEMP(K) = 277.29 PRESS = 0.0 Etot = 3.0378 EKtot = 1.6531 EPtot = 1.3847 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4916 EAMBER (non-restraint) = -0.1069 ------------------------------------------------------------------------------ NSTEP = 2707 TIME(PS) = 2.707 TEMP(K) = 262.11 PRESS = 0.0 Etot = 2.9483 EKtot = 1.5626 EPtot = 1.3857 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4926 EAMBER (non-restraint) = -0.1069 ------------------------------------------------------------------------------ NSTEP = 2708 TIME(PS) = 2.708 TEMP(K) = 254.07 PRESS = 0.0 Etot = 2.9012 EKtot = 1.5147 EPtot = 1.3865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4933 EAMBER (non-restraint) = -0.1068 ------------------------------------------------------------------------------ NSTEP = 2709 TIME(PS) = 2.709 TEMP(K) = 258.43 PRESS = 0.0 Etot = 2.9279 EKtot = 1.5407 EPtot = 1.3872 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4940 EAMBER (non-restraint) = -0.1068 ------------------------------------------------------------------------------ NSTEP = 2710 TIME(PS) = 2.710 TEMP(K) = 270.24 PRESS = 0.0 Etot = 2.9989 EKtot = 1.6111 EPtot = 1.3878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4946 EAMBER (non-restraint) = -0.1067 ------------------------------------------------------------------------------ NSTEP = 2711 TIME(PS) = 2.711 TEMP(K) = 277.32 PRESS = 0.0 Etot = 3.0416 EKtot = 1.6533 EPtot = 1.3883 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4950 EAMBER (non-restraint) = -0.1067 ------------------------------------------------------------------------------ NSTEP = 2712 TIME(PS) = 2.712 TEMP(K) = 277.39 PRESS = 0.0 Etot = 3.0425 EKtot = 1.6537 EPtot = 1.3889 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4955 EAMBER (non-restraint) = -0.1066 ------------------------------------------------------------------------------ NSTEP = 2713 TIME(PS) = 2.713 TEMP(K) = 271.93 PRESS = 0.0 Etot = 3.0104 EKtot = 1.6211 EPtot = 1.3892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4958 EAMBER (non-restraint) = -0.1066 ------------------------------------------------------------------------------ NSTEP = 2714 TIME(PS) = 2.714 TEMP(K) = 269.63 PRESS = 0.0 Etot = 2.9970 EKtot = 1.6074 EPtot = 1.3895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4961 EAMBER (non-restraint) = -0.1065 ------------------------------------------------------------------------------ NSTEP = 2715 TIME(PS) = 2.715 TEMP(K) = 272.02 PRESS = 0.0 Etot = 3.0116 EKtot = 1.6216 EPtot = 1.3900 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4965 EAMBER (non-restraint) = -0.1065 ------------------------------------------------------------------------------ NSTEP = 2716 TIME(PS) = 2.716 TEMP(K) = 267.89 PRESS = 0.0 Etot = 2.9874 EKtot = 1.5970 EPtot = 1.3904 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4969 EAMBER (non-restraint) = -0.1065 ------------------------------------------------------------------------------ NSTEP = 2717 TIME(PS) = 2.717 TEMP(K) = 255.50 PRESS = 0.0 Etot = 2.9139 EKtot = 1.5232 EPtot = 1.3907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1064 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4971 EAMBER (non-restraint) = -0.1064 ------------------------------------------------------------------------------ NSTEP = 2718 TIME(PS) = 2.718 TEMP(K) = 254.32 PRESS = 0.0 Etot = 2.9069 EKtot = 1.5162 EPtot = 1.3907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1064 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4971 EAMBER (non-restraint) = -0.1064 ------------------------------------------------------------------------------ NSTEP = 2719 TIME(PS) = 2.719 TEMP(K) = 249.30 PRESS = 0.0 Etot = 2.8770 EKtot = 1.4862 EPtot = 1.3908 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1064 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4972 EAMBER (non-restraint) = -0.1064 ------------------------------------------------------------------------------ NSTEP = 2720 TIME(PS) = 2.720 TEMP(K) = 231.25 PRESS = 0.0 Etot = 2.7693 EKtot = 1.3786 EPtot = 1.3907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1064 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4971 EAMBER (non-restraint) = -0.1064 ------------------------------------------------------------------------------ NSTEP = 2721 TIME(PS) = 2.721 TEMP(K) = 212.35 PRESS = 0.0 Etot = 2.6565 EKtot = 1.2659 EPtot = 1.3906 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1063 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4970 EAMBER (non-restraint) = -0.1063 ------------------------------------------------------------------------------ NSTEP = 2722 TIME(PS) = 2.722 TEMP(K) = 192.89 PRESS = 0.0 Etot = 2.5405 EKtot = 1.1499 EPtot = 1.3906 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1063 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4969 EAMBER (non-restraint) = -0.1063 ------------------------------------------------------------------------------ NSTEP = 2723 TIME(PS) = 2.723 TEMP(K) = 191.95 PRESS = 0.0 Etot = 2.5351 EKtot = 1.1444 EPtot = 1.3907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1063 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4971 EAMBER (non-restraint) = -0.1063 ------------------------------------------------------------------------------ NSTEP = 2724 TIME(PS) = 2.724 TEMP(K) = 196.12 PRESS = 0.0 Etot = 2.5602 EKtot = 1.1692 EPtot = 1.3911 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1063 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4974 EAMBER (non-restraint) = -0.1063 ------------------------------------------------------------------------------ NSTEP = 2725 TIME(PS) = 2.725 TEMP(K) = 193.93 PRESS = 0.0 Etot = 2.5475 EKtot = 1.1561 EPtot = 1.3914 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1063 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4977 EAMBER (non-restraint) = -0.1063 ------------------------------------------------------------------------------ NSTEP = 2726 TIME(PS) = 2.726 TEMP(K) = 193.33 PRESS = 0.0 Etot = 2.5444 EKtot = 1.1525 EPtot = 1.3919 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1063 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4982 EAMBER (non-restraint) = -0.1063 ------------------------------------------------------------------------------ NSTEP = 2727 TIME(PS) = 2.727 TEMP(K) = 191.06 PRESS = 0.0 Etot = 2.5313 EKtot = 1.1390 EPtot = 1.3923 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4985 EAMBER (non-restraint) = -0.1062 ------------------------------------------------------------------------------ NSTEP = 2728 TIME(PS) = 2.728 TEMP(K) = 189.09 PRESS = 0.0 Etot = 2.5199 EKtot = 1.1272 EPtot = 1.3926 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4989 EAMBER (non-restraint) = -0.1062 ------------------------------------------------------------------------------ NSTEP = 2729 TIME(PS) = 2.729 TEMP(K) = 194.68 PRESS = 0.0 Etot = 2.5537 EKtot = 1.1606 EPtot = 1.3931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4993 EAMBER (non-restraint) = -0.1062 ------------------------------------------------------------------------------ NSTEP = 2730 TIME(PS) = 2.730 TEMP(K) = 193.31 PRESS = 0.0 Etot = 2.5461 EKtot = 1.1525 EPtot = 1.3936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4998 EAMBER (non-restraint) = -0.1062 ------------------------------------------------------------------------------ NSTEP = 2731 TIME(PS) = 2.731 TEMP(K) = 184.48 PRESS = 0.0 Etot = 2.4938 EKtot = 1.0998 EPtot = 1.3941 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5003 EAMBER (non-restraint) = -0.1062 ------------------------------------------------------------------------------ NSTEP = 2732 TIME(PS) = 2.732 TEMP(K) = 180.73 PRESS = 0.0 Etot = 2.4719 EKtot = 1.0774 EPtot = 1.3945 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5007 EAMBER (non-restraint) = -0.1062 ------------------------------------------------------------------------------ NSTEP = 2733 TIME(PS) = 2.733 TEMP(K) = 176.86 PRESS = 0.0 Etot = 2.4494 EKtot = 1.0544 EPtot = 1.3950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5012 EAMBER (non-restraint) = -0.1062 ------------------------------------------------------------------------------ NSTEP = 2734 TIME(PS) = 2.734 TEMP(K) = 181.76 PRESS = 0.0 Etot = 2.4789 EKtot = 1.0836 EPtot = 1.3953 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5016 EAMBER (non-restraint) = -0.1062 ------------------------------------------------------------------------------ NSTEP = 2735 TIME(PS) = 2.735 TEMP(K) = 183.16 PRESS = 0.0 Etot = 2.4876 EKtot = 1.0919 EPtot = 1.3957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1063 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5019 EAMBER (non-restraint) = -0.1063 ------------------------------------------------------------------------------ NSTEP = 2736 TIME(PS) = 2.736 TEMP(K) = 178.86 PRESS = 0.0 Etot = 2.4623 EKtot = 1.0663 EPtot = 1.3960 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1063 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5023 EAMBER (non-restraint) = -0.1063 ------------------------------------------------------------------------------ NSTEP = 2737 TIME(PS) = 2.737 TEMP(K) = 179.60 PRESS = 0.0 Etot = 2.4667 EKtot = 1.0707 EPtot = 1.3960 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1064 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5024 EAMBER (non-restraint) = -0.1064 ------------------------------------------------------------------------------ NSTEP = 2738 TIME(PS) = 2.738 TEMP(K) = 187.68 PRESS = 0.0 Etot = 2.5152 EKtot = 1.1189 EPtot = 1.3963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1064 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5027 EAMBER (non-restraint) = -0.1064 ------------------------------------------------------------------------------ NSTEP = 2739 TIME(PS) = 2.739 TEMP(K) = 201.66 PRESS = 0.0 Etot = 2.5987 EKtot = 1.2022 EPtot = 1.3965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5029 EAMBER (non-restraint) = -0.1065 ------------------------------------------------------------------------------ NSTEP = 2740 TIME(PS) = 2.740 TEMP(K) = 209.00 PRESS = 0.0 Etot = 2.6424 EKtot = 1.2459 EPtot = 1.3965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5030 EAMBER (non-restraint) = -0.1065 ------------------------------------------------------------------------------ NSTEP = 2741 TIME(PS) = 2.741 TEMP(K) = 204.37 PRESS = 0.0 Etot = 2.6147 EKtot = 1.2184 EPtot = 1.3963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5029 EAMBER (non-restraint) = -0.1066 ------------------------------------------------------------------------------ NSTEP = 2742 TIME(PS) = 2.742 TEMP(K) = 205.61 PRESS = 0.0 Etot = 2.6220 EKtot = 1.2258 EPtot = 1.3962 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5029 EAMBER (non-restraint) = -0.1067 ------------------------------------------------------------------------------ NSTEP = 2743 TIME(PS) = 2.743 TEMP(K) = 216.21 PRESS = 0.0 Etot = 2.6852 EKtot = 1.2890 EPtot = 1.3963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5030 EAMBER (non-restraint) = -0.1068 ------------------------------------------------------------------------------ NSTEP = 2744 TIME(PS) = 2.744 TEMP(K) = 235.96 PRESS = 0.0 Etot = 2.8030 EKtot = 1.4067 EPtot = 1.3963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5031 EAMBER (non-restraint) = -0.1068 ------------------------------------------------------------------------------ NSTEP = 2745 TIME(PS) = 2.745 TEMP(K) = 258.51 PRESS = 0.0 Etot = 2.9375 EKtot = 1.5411 EPtot = 1.3964 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5033 EAMBER (non-restraint) = -0.1069 ------------------------------------------------------------------------------ NSTEP = 2746 TIME(PS) = 2.746 TEMP(K) = 263.69 PRESS = 0.0 Etot = 2.9685 EKtot = 1.5720 EPtot = 1.3965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1070 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5034 EAMBER (non-restraint) = -0.1070 ------------------------------------------------------------------------------ NSTEP = 2747 TIME(PS) = 2.747 TEMP(K) = 268.04 PRESS = 0.0 Etot = 2.9946 EKtot = 1.5980 EPtot = 1.3966 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5037 EAMBER (non-restraint) = -0.1071 ------------------------------------------------------------------------------ NSTEP = 2748 TIME(PS) = 2.748 TEMP(K) = 272.60 PRESS = 0.0 Etot = 3.0218 EKtot = 1.6251 EPtot = 1.3967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5039 EAMBER (non-restraint) = -0.1071 ------------------------------------------------------------------------------ NSTEP = 2749 TIME(PS) = 2.749 TEMP(K) = 275.23 PRESS = 0.0 Etot = 3.0376 EKtot = 1.6408 EPtot = 1.3967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5040 EAMBER (non-restraint) = -0.1072 ------------------------------------------------------------------------------ NSTEP = 2750 TIME(PS) = 2.750 TEMP(K) = 275.71 PRESS = 0.0 Etot = 3.0401 EKtot = 1.6437 EPtot = 1.3965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5038 EAMBER (non-restraint) = -0.1073 ------------------------------------------------------------------------------ NSTEP = 2751 TIME(PS) = 2.751 TEMP(K) = 267.52 PRESS = 0.0 Etot = 2.9911 EKtot = 1.5949 EPtot = 1.3962 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1074 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5036 EAMBER (non-restraint) = -0.1074 ------------------------------------------------------------------------------ NSTEP = 2752 TIME(PS) = 2.752 TEMP(K) = 262.61 PRESS = 0.0 Etot = 2.9618 EKtot = 1.5656 EPtot = 1.3963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5038 EAMBER (non-restraint) = -0.1075 ------------------------------------------------------------------------------ NSTEP = 2753 TIME(PS) = 2.753 TEMP(K) = 256.72 PRESS = 0.0 Etot = 2.9268 EKtot = 1.5304 EPtot = 1.3964 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5040 EAMBER (non-restraint) = -0.1076 ------------------------------------------------------------------------------ NSTEP = 2754 TIME(PS) = 2.754 TEMP(K) = 258.83 PRESS = 0.0 Etot = 2.9394 EKtot = 1.5431 EPtot = 1.3964 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5040 EAMBER (non-restraint) = -0.1077 ------------------------------------------------------------------------------ NSTEP = 2755 TIME(PS) = 2.755 TEMP(K) = 261.43 PRESS = 0.0 Etot = 2.9547 EKtot = 1.5585 EPtot = 1.3961 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5039 EAMBER (non-restraint) = -0.1078 ------------------------------------------------------------------------------ NSTEP = 2756 TIME(PS) = 2.756 TEMP(K) = 253.50 PRESS = 0.0 Etot = 2.9073 EKtot = 1.5112 EPtot = 1.3961 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5040 EAMBER (non-restraint) = -0.1079 ------------------------------------------------------------------------------ NSTEP = 2757 TIME(PS) = 2.757 TEMP(K) = 252.88 PRESS = 0.0 Etot = 2.9035 EKtot = 1.5076 EPtot = 1.3959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5038 EAMBER (non-restraint) = -0.1079 ------------------------------------------------------------------------------ NSTEP = 2758 TIME(PS) = 2.758 TEMP(K) = 256.88 PRESS = 0.0 Etot = 2.9271 EKtot = 1.5314 EPtot = 1.3957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1080 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5037 EAMBER (non-restraint) = -0.1080 ------------------------------------------------------------------------------ NSTEP = 2759 TIME(PS) = 2.759 TEMP(K) = 258.84 PRESS = 0.0 Etot = 2.9387 EKtot = 1.5431 EPtot = 1.3956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1081 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5037 EAMBER (non-restraint) = -0.1081 ------------------------------------------------------------------------------ NSTEP = 2760 TIME(PS) = 2.760 TEMP(K) = 262.53 PRESS = 0.0 Etot = 2.9606 EKtot = 1.5651 EPtot = 1.3955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5037 EAMBER (non-restraint) = -0.1082 ------------------------------------------------------------------------------ NSTEP = 2761 TIME(PS) = 2.761 TEMP(K) = 256.82 PRESS = 0.0 Etot = 2.9266 EKtot = 1.5310 EPtot = 1.3956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5038 EAMBER (non-restraint) = -0.1082 ------------------------------------------------------------------------------ NSTEP = 2762 TIME(PS) = 2.762 TEMP(K) = 253.56 PRESS = 0.0 Etot = 2.9073 EKtot = 1.5116 EPtot = 1.3957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5040 EAMBER (non-restraint) = -0.1083 ------------------------------------------------------------------------------ NSTEP = 2763 TIME(PS) = 2.763 TEMP(K) = 264.27 PRESS = 0.0 Etot = 2.9712 EKtot = 1.5755 EPtot = 1.3958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5041 EAMBER (non-restraint) = -0.1083 ------------------------------------------------------------------------------ NSTEP = 2764 TIME(PS) = 2.764 TEMP(K) = 280.90 PRESS = 0.0 Etot = 3.0704 EKtot = 1.6746 EPtot = 1.3958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5042 EAMBER (non-restraint) = -0.1083 ------------------------------------------------------------------------------ NSTEP = 2765 TIME(PS) = 2.765 TEMP(K) = 284.91 PRESS = 0.0 Etot = 3.0944 EKtot = 1.6985 EPtot = 1.3959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5043 EAMBER (non-restraint) = -0.1084 ------------------------------------------------------------------------------ NSTEP = 2766 TIME(PS) = 2.766 TEMP(K) = 281.42 PRESS = 0.0 Etot = 3.0735 EKtot = 1.6777 EPtot = 1.3958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5042 EAMBER (non-restraint) = -0.1084 ------------------------------------------------------------------------------ NSTEP = 2767 TIME(PS) = 2.767 TEMP(K) = 281.12 PRESS = 0.0 Etot = 3.0717 EKtot = 1.6759 EPtot = 1.3958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5043 EAMBER (non-restraint) = -0.1084 ------------------------------------------------------------------------------ NSTEP = 2768 TIME(PS) = 2.768 TEMP(K) = 275.98 PRESS = 0.0 Etot = 3.0411 EKtot = 1.6453 EPtot = 1.3959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5043 EAMBER (non-restraint) = -0.1084 ------------------------------------------------------------------------------ NSTEP = 2769 TIME(PS) = 2.769 TEMP(K) = 279.10 PRESS = 0.0 Etot = 3.0599 EKtot = 1.6639 EPtot = 1.3961 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5045 EAMBER (non-restraint) = -0.1084 ------------------------------------------------------------------------------ NSTEP = 2770 TIME(PS) = 2.770 TEMP(K) = 283.89 PRESS = 0.0 Etot = 3.0884 EKtot = 1.6924 EPtot = 1.3960 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5045 EAMBER (non-restraint) = -0.1085 ------------------------------------------------------------------------------ NSTEP = 2771 TIME(PS) = 2.771 TEMP(K) = 281.77 PRESS = 0.0 Etot = 3.0756 EKtot = 1.6798 EPtot = 1.3958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5043 EAMBER (non-restraint) = -0.1085 ------------------------------------------------------------------------------ NSTEP = 2772 TIME(PS) = 2.772 TEMP(K) = 282.10 PRESS = 0.0 Etot = 3.0772 EKtot = 1.6818 EPtot = 1.3954 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5039 EAMBER (non-restraint) = -0.1085 ------------------------------------------------------------------------------ NSTEP = 2773 TIME(PS) = 2.773 TEMP(K) = 277.42 PRESS = 0.0 Etot = 3.0488 EKtot = 1.6539 EPtot = 1.3949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1086 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5035 EAMBER (non-restraint) = -0.1086 ------------------------------------------------------------------------------ NSTEP = 2774 TIME(PS) = 2.774 TEMP(K) = 263.99 PRESS = 0.0 Etot = 2.9684 EKtot = 1.5738 EPtot = 1.3945 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1086 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5031 EAMBER (non-restraint) = -0.1086 ------------------------------------------------------------------------------ NSTEP = 2775 TIME(PS) = 2.775 TEMP(K) = 260.66 PRESS = 0.0 Etot = 2.9482 EKtot = 1.5539 EPtot = 1.3943 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1087 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5029 EAMBER (non-restraint) = -0.1087 ------------------------------------------------------------------------------ NSTEP = 2776 TIME(PS) = 2.776 TEMP(K) = 256.90 PRESS = 0.0 Etot = 2.9255 EKtot = 1.5315 EPtot = 1.3940 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1087 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5027 EAMBER (non-restraint) = -0.1087 ------------------------------------------------------------------------------ NSTEP = 2777 TIME(PS) = 2.777 TEMP(K) = 246.76 PRESS = 0.0 Etot = 2.8645 EKtot = 1.4711 EPtot = 1.3935 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5022 EAMBER (non-restraint) = -0.1088 ------------------------------------------------------------------------------ NSTEP = 2778 TIME(PS) = 2.778 TEMP(K) = 242.95 PRESS = 0.0 Etot = 2.8414 EKtot = 1.4484 EPtot = 1.3930 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5018 EAMBER (non-restraint) = -0.1088 ------------------------------------------------------------------------------ NSTEP = 2779 TIME(PS) = 2.779 TEMP(K) = 245.12 PRESS = 0.0 Etot = 2.8538 EKtot = 1.4613 EPtot = 1.3925 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1089 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5014 EAMBER (non-restraint) = -0.1089 ------------------------------------------------------------------------------ NSTEP = 2780 TIME(PS) = 2.780 TEMP(K) = 247.14 PRESS = 0.0 Etot = 2.8651 EKtot = 1.4734 EPtot = 1.3917 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1090 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5007 EAMBER (non-restraint) = -0.1090 ------------------------------------------------------------------------------ NSTEP = 2781 TIME(PS) = 2.781 TEMP(K) = 240.09 PRESS = 0.0 Etot = 2.8224 EKtot = 1.4313 EPtot = 1.3911 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1090 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5001 EAMBER (non-restraint) = -0.1090 ------------------------------------------------------------------------------ NSTEP = 2782 TIME(PS) = 2.782 TEMP(K) = 224.66 PRESS = 0.0 Etot = 2.7298 EKtot = 1.3394 EPtot = 1.3905 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1091 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4996 EAMBER (non-restraint) = -0.1091 ------------------------------------------------------------------------------ NSTEP = 2783 TIME(PS) = 2.783 TEMP(K) = 211.55 PRESS = 0.0 Etot = 2.6510 EKtot = 1.2612 EPtot = 1.3898 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1092 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4990 EAMBER (non-restraint) = -0.1092 ------------------------------------------------------------------------------ NSTEP = 2784 TIME(PS) = 2.784 TEMP(K) = 205.49 PRESS = 0.0 Etot = 2.6142 EKtot = 1.2250 EPtot = 1.3892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1093 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4984 EAMBER (non-restraint) = -0.1093 ------------------------------------------------------------------------------ NSTEP = 2785 TIME(PS) = 2.785 TEMP(K) = 203.15 PRESS = 0.0 Etot = 2.5998 EKtot = 1.2111 EPtot = 1.3887 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1093 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4980 EAMBER (non-restraint) = -0.1093 ------------------------------------------------------------------------------ NSTEP = 2786 TIME(PS) = 2.786 TEMP(K) = 191.15 PRESS = 0.0 Etot = 2.5275 EKtot = 1.1396 EPtot = 1.3880 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1094 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4973 EAMBER (non-restraint) = -0.1094 ------------------------------------------------------------------------------ NSTEP = 2787 TIME(PS) = 2.787 TEMP(K) = 188.23 PRESS = 0.0 Etot = 2.5094 EKtot = 1.1222 EPtot = 1.3873 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1095 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4967 EAMBER (non-restraint) = -0.1095 ------------------------------------------------------------------------------ NSTEP = 2788 TIME(PS) = 2.788 TEMP(K) = 190.40 PRESS = 0.0 Etot = 2.5217 EKtot = 1.1351 EPtot = 1.3866 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1095 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4961 EAMBER (non-restraint) = -0.1095 ------------------------------------------------------------------------------ NSTEP = 2789 TIME(PS) = 2.789 TEMP(K) = 187.82 PRESS = 0.0 Etot = 2.5054 EKtot = 1.1197 EPtot = 1.3857 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1096 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4953 EAMBER (non-restraint) = -0.1096 ------------------------------------------------------------------------------ NSTEP = 2790 TIME(PS) = 2.790 TEMP(K) = 188.54 PRESS = 0.0 Etot = 2.5088 EKtot = 1.1240 EPtot = 1.3848 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1097 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4945 EAMBER (non-restraint) = -0.1097 ------------------------------------------------------------------------------ NSTEP = 2791 TIME(PS) = 2.791 TEMP(K) = 186.56 PRESS = 0.0 Etot = 2.4961 EKtot = 1.1122 EPtot = 1.3839 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1098 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4937 EAMBER (non-restraint) = -0.1098 ------------------------------------------------------------------------------ NSTEP = 2792 TIME(PS) = 2.792 TEMP(K) = 179.58 PRESS = 0.0 Etot = 2.4535 EKtot = 1.0706 EPtot = 1.3829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1099 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4928 EAMBER (non-restraint) = -0.1099 ------------------------------------------------------------------------------ NSTEP = 2793 TIME(PS) = 2.793 TEMP(K) = 177.29 PRESS = 0.0 Etot = 2.4390 EKtot = 1.0569 EPtot = 1.3821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1100 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4921 EAMBER (non-restraint) = -0.1100 ------------------------------------------------------------------------------ NSTEP = 2794 TIME(PS) = 2.794 TEMP(K) = 173.08 PRESS = 0.0 Etot = 2.4130 EKtot = 1.0318 EPtot = 1.3812 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1101 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4913 EAMBER (non-restraint) = -0.1101 ------------------------------------------------------------------------------ NSTEP = 2795 TIME(PS) = 2.795 TEMP(K) = 166.81 PRESS = 0.0 Etot = 2.3747 EKtot = 0.9945 EPtot = 1.3802 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1102 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4904 EAMBER (non-restraint) = -0.1102 ------------------------------------------------------------------------------ NSTEP = 2796 TIME(PS) = 2.796 TEMP(K) = 157.32 PRESS = 0.0 Etot = 2.3171 EKtot = 0.9379 EPtot = 1.3792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1103 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4896 EAMBER (non-restraint) = -0.1103 ------------------------------------------------------------------------------ NSTEP = 2797 TIME(PS) = 2.797 TEMP(K) = 154.11 PRESS = 0.0 Etot = 2.2969 EKtot = 0.9187 EPtot = 1.3781 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1104 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4886 EAMBER (non-restraint) = -0.1104 ------------------------------------------------------------------------------ NSTEP = 2798 TIME(PS) = 2.798 TEMP(K) = 174.13 PRESS = 0.0 Etot = 2.4151 EKtot = 1.0381 EPtot = 1.3770 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1106 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4875 EAMBER (non-restraint) = -0.1106 ------------------------------------------------------------------------------ NSTEP = 2799 TIME(PS) = 2.799 TEMP(K) = 183.93 PRESS = 0.0 Etot = 2.4723 EKtot = 1.0965 EPtot = 1.3758 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1107 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4864 EAMBER (non-restraint) = -0.1107 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) = 175.37 PRESS = 0.0 Etot = 2.4200 EKtot = 1.0455 EPtot = 1.3745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1108 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4853 EAMBER (non-restraint) = -0.1108 ------------------------------------------------------------------------------ NSTEP = 2801 TIME(PS) = 2.801 TEMP(K) = 169.02 PRESS = 0.0 Etot = 2.3808 EKtot = 1.0076 EPtot = 1.3732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1109 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4841 EAMBER (non-restraint) = -0.1109 ------------------------------------------------------------------------------ NSTEP = 2802 TIME(PS) = 2.802 TEMP(K) = 169.08 PRESS = 0.0 Etot = 2.3797 EKtot = 1.0080 EPtot = 1.3717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1111 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4827 EAMBER (non-restraint) = -0.1111 ------------------------------------------------------------------------------ NSTEP = 2803 TIME(PS) = 2.803 TEMP(K) = 165.86 PRESS = 0.0 Etot = 2.3590 EKtot = 0.9888 EPtot = 1.3702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1112 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4814 EAMBER (non-restraint) = -0.1112 ------------------------------------------------------------------------------ NSTEP = 2804 TIME(PS) = 2.804 TEMP(K) = 161.90 PRESS = 0.0 Etot = 2.3340 EKtot = 0.9652 EPtot = 1.3688 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1113 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4801 EAMBER (non-restraint) = -0.1113 ------------------------------------------------------------------------------ NSTEP = 2805 TIME(PS) = 2.805 TEMP(K) = 158.52 PRESS = 0.0 Etot = 2.3123 EKtot = 0.9450 EPtot = 1.3673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1115 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4787 EAMBER (non-restraint) = -0.1115 ------------------------------------------------------------------------------ NSTEP = 2806 TIME(PS) = 2.806 TEMP(K) = 155.54 PRESS = 0.0 Etot = 2.2930 EKtot = 0.9273 EPtot = 1.3658 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1116 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4774 EAMBER (non-restraint) = -0.1116 ------------------------------------------------------------------------------ NSTEP = 2807 TIME(PS) = 2.807 TEMP(K) = 160.42 PRESS = 0.0 Etot = 2.3207 EKtot = 0.9564 EPtot = 1.3644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1118 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4761 EAMBER (non-restraint) = -0.1118 ------------------------------------------------------------------------------ NSTEP = 2808 TIME(PS) = 2.808 TEMP(K) = 154.80 PRESS = 0.0 Etot = 2.2859 EKtot = 0.9229 EPtot = 1.3631 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1119 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4750 EAMBER (non-restraint) = -0.1119 ------------------------------------------------------------------------------ NSTEP = 2809 TIME(PS) = 2.809 TEMP(K) = 143.50 PRESS = 0.0 Etot = 2.2173 EKtot = 0.8555 EPtot = 1.3618 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1120 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4738 EAMBER (non-restraint) = -0.1120 ------------------------------------------------------------------------------ NSTEP = 2810 TIME(PS) = 2.810 TEMP(K) = 149.84 PRESS = 0.0 Etot = 2.2535 EKtot = 0.8933 EPtot = 1.3602 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1121 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4724 EAMBER (non-restraint) = -0.1121 ------------------------------------------------------------------------------ NSTEP = 2811 TIME(PS) = 2.811 TEMP(K) = 160.75 PRESS = 0.0 Etot = 2.3170 EKtot = 0.9583 EPtot = 1.3587 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1123 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4710 EAMBER (non-restraint) = -0.1123 ------------------------------------------------------------------------------ NSTEP = 2812 TIME(PS) = 2.812 TEMP(K) = 161.31 PRESS = 0.0 Etot = 2.3190 EKtot = 0.9616 EPtot = 1.3574 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1124 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4698 EAMBER (non-restraint) = -0.1124 ------------------------------------------------------------------------------ NSTEP = 2813 TIME(PS) = 2.813 TEMP(K) = 168.26 PRESS = 0.0 Etot = 2.3596 EKtot = 1.0031 EPtot = 1.3565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1126 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4691 EAMBER (non-restraint) = -0.1126 ------------------------------------------------------------------------------ NSTEP = 2814 TIME(PS) = 2.814 TEMP(K) = 173.99 PRESS = 0.0 Etot = 2.3930 EKtot = 1.0373 EPtot = 1.3557 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1127 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4684 EAMBER (non-restraint) = -0.1127 ------------------------------------------------------------------------------ NSTEP = 2815 TIME(PS) = 2.815 TEMP(K) = 169.46 PRESS = 0.0 Etot = 2.3652 EKtot = 1.0102 EPtot = 1.3550 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1128 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4679 EAMBER (non-restraint) = -0.1128 ------------------------------------------------------------------------------ NSTEP = 2816 TIME(PS) = 2.816 TEMP(K) = 161.16 PRESS = 0.0 Etot = 2.3153 EKtot = 0.9608 EPtot = 1.3546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1129 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4675 EAMBER (non-restraint) = -0.1129 ------------------------------------------------------------------------------ NSTEP = 2817 TIME(PS) = 2.817 TEMP(K) = 152.58 PRESS = 0.0 Etot = 2.2636 EKtot = 0.9096 EPtot = 1.3540 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1131 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4671 EAMBER (non-restraint) = -0.1131 ------------------------------------------------------------------------------ NSTEP = 2818 TIME(PS) = 2.818 TEMP(K) = 151.63 PRESS = 0.0 Etot = 2.2574 EKtot = 0.9040 EPtot = 1.3534 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1132 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4666 EAMBER (non-restraint) = -0.1132 ------------------------------------------------------------------------------ NSTEP = 2819 TIME(PS) = 2.819 TEMP(K) = 155.06 PRESS = 0.0 Etot = 2.2772 EKtot = 0.9244 EPtot = 1.3528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1133 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4661 EAMBER (non-restraint) = -0.1133 ------------------------------------------------------------------------------ NSTEP = 2820 TIME(PS) = 2.820 TEMP(K) = 165.48 PRESS = 0.0 Etot = 2.3386 EKtot = 0.9866 EPtot = 1.3521 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1134 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4655 EAMBER (non-restraint) = -0.1134 ------------------------------------------------------------------------------ NSTEP = 2821 TIME(PS) = 2.821 TEMP(K) = 173.89 PRESS = 0.0 Etot = 2.3877 EKtot = 1.0366 EPtot = 1.3511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1135 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4646 EAMBER (non-restraint) = -0.1135 ------------------------------------------------------------------------------ NSTEP = 2822 TIME(PS) = 2.822 TEMP(K) = 168.81 PRESS = 0.0 Etot = 2.3565 EKtot = 1.0064 EPtot = 1.3501 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1136 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4637 EAMBER (non-restraint) = -0.1136 ------------------------------------------------------------------------------ NSTEP = 2823 TIME(PS) = 2.823 TEMP(K) = 168.31 PRESS = 0.0 Etot = 2.3522 EKtot = 1.0034 EPtot = 1.3488 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1138 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4626 EAMBER (non-restraint) = -0.1138 ------------------------------------------------------------------------------ NSTEP = 2824 TIME(PS) = 2.824 TEMP(K) = 176.66 PRESS = 0.0 Etot = 2.4008 EKtot = 1.0531 EPtot = 1.3477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1139 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4616 EAMBER (non-restraint) = -0.1139 ------------------------------------------------------------------------------ NSTEP = 2825 TIME(PS) = 2.825 TEMP(K) = 176.93 PRESS = 0.0 Etot = 2.4013 EKtot = 1.0548 EPtot = 1.3466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1140 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4606 EAMBER (non-restraint) = -0.1140 ------------------------------------------------------------------------------ NSTEP = 2826 TIME(PS) = 2.826 TEMP(K) = 171.55 PRESS = 0.0 Etot = 2.3681 EKtot = 1.0227 EPtot = 1.3454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1141 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4595 EAMBER (non-restraint) = -0.1141 ------------------------------------------------------------------------------ NSTEP = 2827 TIME(PS) = 2.827 TEMP(K) = 179.54 PRESS = 0.0 Etot = 2.4144 EKtot = 1.0703 EPtot = 1.3441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1143 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4584 EAMBER (non-restraint) = -0.1143 ------------------------------------------------------------------------------ NSTEP = 2828 TIME(PS) = 2.828 TEMP(K) = 195.54 PRESS = 0.0 Etot = 2.5083 EKtot = 1.1657 EPtot = 1.3426 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1144 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4570 EAMBER (non-restraint) = -0.1144 ------------------------------------------------------------------------------ NSTEP = 2829 TIME(PS) = 2.829 TEMP(K) = 197.66 PRESS = 0.0 Etot = 2.5193 EKtot = 1.1784 EPtot = 1.3410 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1146 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4556 EAMBER (non-restraint) = -0.1146 ------------------------------------------------------------------------------ NSTEP = 2830 TIME(PS) = 2.830 TEMP(K) = 196.14 PRESS = 0.0 Etot = 2.5085 EKtot = 1.1693 EPtot = 1.3392 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1148 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4540 EAMBER (non-restraint) = -0.1148 ------------------------------------------------------------------------------ NSTEP = 2831 TIME(PS) = 2.831 TEMP(K) = 195.96 PRESS = 0.0 Etot = 2.5053 EKtot = 1.1682 EPtot = 1.3371 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1150 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4521 EAMBER (non-restraint) = -0.1150 ------------------------------------------------------------------------------ NSTEP = 2832 TIME(PS) = 2.832 TEMP(K) = 186.60 PRESS = 0.0 Etot = 2.4474 EKtot = 1.1124 EPtot = 1.3350 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1152 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4502 EAMBER (non-restraint) = -0.1152 ------------------------------------------------------------------------------ NSTEP = 2833 TIME(PS) = 2.833 TEMP(K) = 183.27 PRESS = 0.0 Etot = 2.4254 EKtot = 1.0926 EPtot = 1.3329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1153 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4482 EAMBER (non-restraint) = -0.1153 ------------------------------------------------------------------------------ NSTEP = 2834 TIME(PS) = 2.834 TEMP(K) = 186.01 PRESS = 0.0 Etot = 2.4398 EKtot = 1.1089 EPtot = 1.3308 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1155 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4464 EAMBER (non-restraint) = -0.1155 ------------------------------------------------------------------------------ NSTEP = 2835 TIME(PS) = 2.835 TEMP(K) = 201.65 PRESS = 0.0 Etot = 2.5309 EKtot = 1.2022 EPtot = 1.3287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1157 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4444 EAMBER (non-restraint) = -0.1157 ------------------------------------------------------------------------------ NSTEP = 2836 TIME(PS) = 2.836 TEMP(K) = 222.16 PRESS = 0.0 Etot = 2.6507 EKtot = 1.3244 EPtot = 1.3263 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4422 EAMBER (non-restraint) = -0.1159 ------------------------------------------------------------------------------ NSTEP = 2837 TIME(PS) = 2.837 TEMP(K) = 227.88 PRESS = 0.0 Etot = 2.6826 EKtot = 1.3585 EPtot = 1.3241 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4401 EAMBER (non-restraint) = -0.1160 ------------------------------------------------------------------------------ NSTEP = 2838 TIME(PS) = 2.838 TEMP(K) = 232.46 PRESS = 0.0 Etot = 2.7079 EKtot = 1.3858 EPtot = 1.3220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1162 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4383 EAMBER (non-restraint) = -0.1162 ------------------------------------------------------------------------------ NSTEP = 2839 TIME(PS) = 2.839 TEMP(K) = 224.17 PRESS = 0.0 Etot = 2.6564 EKtot = 1.3364 EPtot = 1.3201 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1164 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4365 EAMBER (non-restraint) = -0.1164 ------------------------------------------------------------------------------ NSTEP = 2840 TIME(PS) = 2.840 TEMP(K) = 218.85 PRESS = 0.0 Etot = 2.6226 EKtot = 1.3047 EPtot = 1.3180 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1166 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4346 EAMBER (non-restraint) = -0.1166 ------------------------------------------------------------------------------ NSTEP = 2841 TIME(PS) = 2.841 TEMP(K) = 233.17 PRESS = 0.0 Etot = 2.7058 EKtot = 1.3901 EPtot = 1.3157 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1168 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4325 EAMBER (non-restraint) = -0.1168 ------------------------------------------------------------------------------ NSTEP = 2842 TIME(PS) = 2.842 TEMP(K) = 239.17 PRESS = 0.0 Etot = 2.7392 EKtot = 1.4259 EPtot = 1.3134 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1170 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4303 EAMBER (non-restraint) = -0.1170 ------------------------------------------------------------------------------ NSTEP = 2843 TIME(PS) = 2.843 TEMP(K) = 238.52 PRESS = 0.0 Etot = 2.7328 EKtot = 1.4220 EPtot = 1.3108 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1171 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4280 EAMBER (non-restraint) = -0.1171 ------------------------------------------------------------------------------ NSTEP = 2844 TIME(PS) = 2.844 TEMP(K) = 242.86 PRESS = 0.0 Etot = 2.7563 EKtot = 1.4479 EPtot = 1.3084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1173 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4257 EAMBER (non-restraint) = -0.1173 ------------------------------------------------------------------------------ NSTEP = 2845 TIME(PS) = 2.845 TEMP(K) = 240.28 PRESS = 0.0 Etot = 2.7387 EKtot = 1.4324 EPtot = 1.3063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1175 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4238 EAMBER (non-restraint) = -0.1175 ------------------------------------------------------------------------------ NSTEP = 2846 TIME(PS) = 2.846 TEMP(K) = 239.60 PRESS = 0.0 Etot = 2.7327 EKtot = 1.4284 EPtot = 1.3043 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1176 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4219 EAMBER (non-restraint) = -0.1176 ------------------------------------------------------------------------------ NSTEP = 2847 TIME(PS) = 2.847 TEMP(K) = 245.07 PRESS = 0.0 Etot = 2.7635 EKtot = 1.4610 EPtot = 1.3025 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1177 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4203 EAMBER (non-restraint) = -0.1177 ------------------------------------------------------------------------------ NSTEP = 2848 TIME(PS) = 2.848 TEMP(K) = 243.11 PRESS = 0.0 Etot = 2.7501 EKtot = 1.4493 EPtot = 1.3008 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1179 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4187 EAMBER (non-restraint) = -0.1179 ------------------------------------------------------------------------------ NSTEP = 2849 TIME(PS) = 2.849 TEMP(K) = 242.77 PRESS = 0.0 Etot = 2.7464 EKtot = 1.4473 EPtot = 1.2992 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1180 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4172 EAMBER (non-restraint) = -0.1180 ------------------------------------------------------------------------------ NSTEP = 2850 TIME(PS) = 2.850 TEMP(K) = 237.45 PRESS = 0.0 Etot = 2.7132 EKtot = 1.4156 EPtot = 1.2976 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1181 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4157 EAMBER (non-restraint) = -0.1181 ------------------------------------------------------------------------------ NSTEP = 2851 TIME(PS) = 2.851 TEMP(K) = 228.56 PRESS = 0.0 Etot = 2.6587 EKtot = 1.3626 EPtot = 1.2961 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1182 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4143 EAMBER (non-restraint) = -0.1182 ------------------------------------------------------------------------------ NSTEP = 2852 TIME(PS) = 2.852 TEMP(K) = 224.97 PRESS = 0.0 Etot = 2.6357 EKtot = 1.3411 EPtot = 1.2945 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1184 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4129 EAMBER (non-restraint) = -0.1184 ------------------------------------------------------------------------------ NSTEP = 2853 TIME(PS) = 2.853 TEMP(K) = 226.83 PRESS = 0.0 Etot = 2.6454 EKtot = 1.3522 EPtot = 1.2931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1185 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4116 EAMBER (non-restraint) = -0.1185 ------------------------------------------------------------------------------ NSTEP = 2854 TIME(PS) = 2.854 TEMP(K) = 235.66 PRESS = 0.0 Etot = 2.6968 EKtot = 1.4049 EPtot = 1.2919 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1186 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4105 EAMBER (non-restraint) = -0.1186 ------------------------------------------------------------------------------ NSTEP = 2855 TIME(PS) = 2.855 TEMP(K) = 240.37 PRESS = 0.0 Etot = 2.7234 EKtot = 1.4330 EPtot = 1.2904 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1188 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4092 EAMBER (non-restraint) = -0.1188 ------------------------------------------------------------------------------ NSTEP = 2856 TIME(PS) = 2.856 TEMP(K) = 233.08 PRESS = 0.0 Etot = 2.6785 EKtot = 1.3895 EPtot = 1.2890 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1189 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4079 EAMBER (non-restraint) = -0.1189 ------------------------------------------------------------------------------ NSTEP = 2857 TIME(PS) = 2.857 TEMP(K) = 227.52 PRESS = 0.0 Etot = 2.6442 EKtot = 1.3564 EPtot = 1.2878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1191 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4069 EAMBER (non-restraint) = -0.1191 ------------------------------------------------------------------------------ NSTEP = 2858 TIME(PS) = 2.858 TEMP(K) = 224.41 PRESS = 0.0 Etot = 2.6244 EKtot = 1.3378 EPtot = 1.2866 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1192 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4058 EAMBER (non-restraint) = -0.1192 ------------------------------------------------------------------------------ NSTEP = 2859 TIME(PS) = 2.859 TEMP(K) = 223.43 PRESS = 0.0 Etot = 2.6174 EKtot = 1.3320 EPtot = 1.2854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1194 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4047 EAMBER (non-restraint) = -0.1194 ------------------------------------------------------------------------------ NSTEP = 2860 TIME(PS) = 2.860 TEMP(K) = 228.59 PRESS = 0.0 Etot = 2.6469 EKtot = 1.3628 EPtot = 1.2841 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1195 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4036 EAMBER (non-restraint) = -0.1195 ------------------------------------------------------------------------------ NSTEP = 2861 TIME(PS) = 2.861 TEMP(K) = 230.21 PRESS = 0.0 Etot = 2.6553 EKtot = 1.3724 EPtot = 1.2829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1197 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4025 EAMBER (non-restraint) = -0.1197 ------------------------------------------------------------------------------ NSTEP = 2862 TIME(PS) = 2.862 TEMP(K) = 231.62 PRESS = 0.0 Etot = 2.6623 EKtot = 1.3808 EPtot = 1.2815 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1198 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4013 EAMBER (non-restraint) = -0.1198 ------------------------------------------------------------------------------ NSTEP = 2863 TIME(PS) = 2.863 TEMP(K) = 234.79 PRESS = 0.0 Etot = 2.6799 EKtot = 1.3997 EPtot = 1.2802 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1200 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4002 EAMBER (non-restraint) = -0.1200 ------------------------------------------------------------------------------ NSTEP = 2864 TIME(PS) = 2.864 TEMP(K) = 238.91 PRESS = 0.0 Etot = 2.7029 EKtot = 1.4243 EPtot = 1.2786 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1202 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3988 EAMBER (non-restraint) = -0.1202 ------------------------------------------------------------------------------ NSTEP = 2865 TIME(PS) = 2.865 TEMP(K) = 238.50 PRESS = 0.0 Etot = 2.6988 EKtot = 1.4219 EPtot = 1.2770 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1203 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3973 EAMBER (non-restraint) = -0.1203 ------------------------------------------------------------------------------ NSTEP = 2866 TIME(PS) = 2.866 TEMP(K) = 240.74 PRESS = 0.0 Etot = 2.7109 EKtot = 1.4352 EPtot = 1.2757 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1205 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3962 EAMBER (non-restraint) = -0.1205 ------------------------------------------------------------------------------ NSTEP = 2867 TIME(PS) = 2.867 TEMP(K) = 245.67 PRESS = 0.0 Etot = 2.7391 EKtot = 1.4646 EPtot = 1.2745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1207 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3952 EAMBER (non-restraint) = -0.1207 ------------------------------------------------------------------------------ NSTEP = 2868 TIME(PS) = 2.868 TEMP(K) = 245.48 PRESS = 0.0 Etot = 2.7366 EKtot = 1.4634 EPtot = 1.2732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1209 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3940 EAMBER (non-restraint) = -0.1209 ------------------------------------------------------------------------------ NSTEP = 2869 TIME(PS) = 2.869 TEMP(K) = 247.04 PRESS = 0.0 Etot = 2.7445 EKtot = 1.4727 EPtot = 1.2718 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1211 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3929 EAMBER (non-restraint) = -0.1211 ------------------------------------------------------------------------------ NSTEP = 2870 TIME(PS) = 2.870 TEMP(K) = 249.43 PRESS = 0.0 Etot = 2.7574 EKtot = 1.4870 EPtot = 1.2704 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1213 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3917 EAMBER (non-restraint) = -0.1213 ------------------------------------------------------------------------------ NSTEP = 2871 TIME(PS) = 2.871 TEMP(K) = 251.77 PRESS = 0.0 Etot = 2.7699 EKtot = 1.5010 EPtot = 1.2690 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1215 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3905 EAMBER (non-restraint) = -0.1215 ------------------------------------------------------------------------------ NSTEP = 2872 TIME(PS) = 2.872 TEMP(K) = 251.43 PRESS = 0.0 Etot = 2.7666 EKtot = 1.4989 EPtot = 1.2677 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1217 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3894 EAMBER (non-restraint) = -0.1217 ------------------------------------------------------------------------------ NSTEP = 2873 TIME(PS) = 2.873 TEMP(K) = 258.59 PRESS = 0.0 Etot = 2.8080 EKtot = 1.5416 EPtot = 1.2664 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3883 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 2874 TIME(PS) = 2.874 TEMP(K) = 270.20 PRESS = 0.0 Etot = 2.8761 EKtot = 1.6108 EPtot = 1.2652 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3873 EAMBER (non-restraint) = -0.1220 ------------------------------------------------------------------------------ NSTEP = 2875 TIME(PS) = 2.875 TEMP(K) = 263.94 PRESS = 0.0 Etot = 2.8374 EKtot = 1.5735 EPtot = 1.2639 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3862 EAMBER (non-restraint) = -0.1222 ------------------------------------------------------------------------------ NSTEP = 2876 TIME(PS) = 2.876 TEMP(K) = 265.55 PRESS = 0.0 Etot = 2.8460 EKtot = 1.5831 EPtot = 1.2629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1224 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3854 EAMBER (non-restraint) = -0.1224 ------------------------------------------------------------------------------ NSTEP = 2877 TIME(PS) = 2.877 TEMP(K) = 267.21 PRESS = 0.0 Etot = 2.8551 EKtot = 1.5930 EPtot = 1.2621 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1226 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3847 EAMBER (non-restraint) = -0.1226 ------------------------------------------------------------------------------ NSTEP = 2878 TIME(PS) = 2.878 TEMP(K) = 267.31 PRESS = 0.0 Etot = 2.8549 EKtot = 1.5936 EPtot = 1.2613 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3841 EAMBER (non-restraint) = -0.1228 ------------------------------------------------------------------------------ NSTEP = 2879 TIME(PS) = 2.879 TEMP(K) = 265.88 PRESS = 0.0 Etot = 2.8454 EKtot = 1.5850 EPtot = 1.2604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1230 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3834 EAMBER (non-restraint) = -0.1230 ------------------------------------------------------------------------------ NSTEP = 2880 TIME(PS) = 2.880 TEMP(K) = 249.62 PRESS = 0.0 Etot = 2.7477 EKtot = 1.4881 EPtot = 1.2596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3827 EAMBER (non-restraint) = -0.1232 ------------------------------------------------------------------------------ NSTEP = 2881 TIME(PS) = 2.881 TEMP(K) = 241.69 PRESS = 0.0 Etot = 2.6996 EKtot = 1.4408 EPtot = 1.2588 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3821 EAMBER (non-restraint) = -0.1233 ------------------------------------------------------------------------------ NSTEP = 2882 TIME(PS) = 2.882 TEMP(K) = 241.07 PRESS = 0.0 Etot = 2.6950 EKtot = 1.4372 EPtot = 1.2579 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3814 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 2883 TIME(PS) = 2.883 TEMP(K) = 229.41 PRESS = 0.0 Etot = 2.6248 EKtot = 1.3676 EPtot = 1.2571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3808 EAMBER (non-restraint) = -0.1236 ------------------------------------------------------------------------------ NSTEP = 2884 TIME(PS) = 2.884 TEMP(K) = 222.21 PRESS = 0.0 Etot = 2.5811 EKtot = 1.3247 EPtot = 1.2564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3802 EAMBER (non-restraint) = -0.1238 ------------------------------------------------------------------------------ NSTEP = 2885 TIME(PS) = 2.885 TEMP(K) = 226.33 PRESS = 0.0 Etot = 2.6049 EKtot = 1.3493 EPtot = 1.2556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3795 EAMBER (non-restraint) = -0.1239 ------------------------------------------------------------------------------ NSTEP = 2886 TIME(PS) = 2.886 TEMP(K) = 224.18 PRESS = 0.0 Etot = 2.5913 EKtot = 1.3365 EPtot = 1.2548 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1241 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3789 EAMBER (non-restraint) = -0.1241 ------------------------------------------------------------------------------ NSTEP = 2887 TIME(PS) = 2.887 TEMP(K) = 224.18 PRESS = 0.0 Etot = 2.5906 EKtot = 1.3365 EPtot = 1.2541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1242 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3783 EAMBER (non-restraint) = -0.1242 ------------------------------------------------------------------------------ NSTEP = 2888 TIME(PS) = 2.888 TEMP(K) = 220.00 PRESS = 0.0 Etot = 2.5649 EKtot = 1.3115 EPtot = 1.2533 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1243 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3777 EAMBER (non-restraint) = -0.1243 ------------------------------------------------------------------------------ NSTEP = 2889 TIME(PS) = 2.889 TEMP(K) = 220.77 PRESS = 0.0 Etot = 2.5687 EKtot = 1.3162 EPtot = 1.2525 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1245 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3770 EAMBER (non-restraint) = -0.1245 ------------------------------------------------------------------------------ NSTEP = 2890 TIME(PS) = 2.890 TEMP(K) = 230.48 PRESS = 0.0 Etot = 2.6256 EKtot = 1.3740 EPtot = 1.2516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1246 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3762 EAMBER (non-restraint) = -0.1246 ------------------------------------------------------------------------------ NSTEP = 2891 TIME(PS) = 2.891 TEMP(K) = 232.34 PRESS = 0.0 Etot = 2.6355 EKtot = 1.3851 EPtot = 1.2504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3752 EAMBER (non-restraint) = -0.1247 ------------------------------------------------------------------------------ NSTEP = 2892 TIME(PS) = 2.892 TEMP(K) = 229.82 PRESS = 0.0 Etot = 2.6192 EKtot = 1.3701 EPtot = 1.2492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1249 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3741 EAMBER (non-restraint) = -0.1249 ------------------------------------------------------------------------------ NSTEP = 2893 TIME(PS) = 2.893 TEMP(K) = 234.79 PRESS = 0.0 Etot = 2.6477 EKtot = 1.3997 EPtot = 1.2480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3730 EAMBER (non-restraint) = -0.1250 ------------------------------------------------------------------------------ NSTEP = 2894 TIME(PS) = 2.894 TEMP(K) = 249.60 PRESS = 0.0 Etot = 2.7347 EKtot = 1.4880 EPtot = 1.2467 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1251 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3718 EAMBER (non-restraint) = -0.1251 ------------------------------------------------------------------------------ NSTEP = 2895 TIME(PS) = 2.895 TEMP(K) = 261.04 PRESS = 0.0 Etot = 2.8016 EKtot = 1.5562 EPtot = 1.2454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1253 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3707 EAMBER (non-restraint) = -0.1253 ------------------------------------------------------------------------------ NSTEP = 2896 TIME(PS) = 2.896 TEMP(K) = 256.93 PRESS = 0.0 Etot = 2.7762 EKtot = 1.5317 EPtot = 1.2445 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1254 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3699 EAMBER (non-restraint) = -0.1254 ------------------------------------------------------------------------------ NSTEP = 2897 TIME(PS) = 2.897 TEMP(K) = 247.89 PRESS = 0.0 Etot = 2.7214 EKtot = 1.4778 EPtot = 1.2436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1256 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3692 EAMBER (non-restraint) = -0.1256 ------------------------------------------------------------------------------ NSTEP = 2898 TIME(PS) = 2.898 TEMP(K) = 244.53 PRESS = 0.0 Etot = 2.7003 EKtot = 1.4578 EPtot = 1.2425 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3682 EAMBER (non-restraint) = -0.1257 ------------------------------------------------------------------------------ NSTEP = 2899 TIME(PS) = 2.899 TEMP(K) = 243.80 PRESS = 0.0 Etot = 2.6946 EKtot = 1.4534 EPtot = 1.2412 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1259 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3671 EAMBER (non-restraint) = -0.1259 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 2.900 TEMP(K) = 242.08 PRESS = 0.0 Etot = 2.6832 EKtot = 1.4432 EPtot = 1.2400 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1260 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3660 EAMBER (non-restraint) = -0.1260 ------------------------------------------------------------------------------ NSTEP = 2901 TIME(PS) = 2.901 TEMP(K) = 248.12 PRESS = 0.0 Etot = 2.7180 EKtot = 1.4792 EPtot = 1.2388 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1261 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3650 EAMBER (non-restraint) = -0.1261 ------------------------------------------------------------------------------ NSTEP = 2902 TIME(PS) = 2.902 TEMP(K) = 253.97 PRESS = 0.0 Etot = 2.7517 EKtot = 1.5141 EPtot = 1.2376 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1263 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3639 EAMBER (non-restraint) = -0.1263 ------------------------------------------------------------------------------ NSTEP = 2903 TIME(PS) = 2.903 TEMP(K) = 242.58 PRESS = 0.0 Etot = 2.6828 EKtot = 1.4462 EPtot = 1.2367 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1264 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3631 EAMBER (non-restraint) = -0.1264 ------------------------------------------------------------------------------ NSTEP = 2904 TIME(PS) = 2.904 TEMP(K) = 235.57 PRESS = 0.0 Etot = 2.6404 EKtot = 1.4043 EPtot = 1.2360 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1265 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3625 EAMBER (non-restraint) = -0.1265 ------------------------------------------------------------------------------ NSTEP = 2905 TIME(PS) = 2.905 TEMP(K) = 233.94 PRESS = 0.0 Etot = 2.6300 EKtot = 1.3946 EPtot = 1.2353 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1266 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3620 EAMBER (non-restraint) = -0.1266 ------------------------------------------------------------------------------ NSTEP = 2906 TIME(PS) = 2.906 TEMP(K) = 231.18 PRESS = 0.0 Etot = 2.6126 EKtot = 1.3782 EPtot = 1.2344 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1267 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3612 EAMBER (non-restraint) = -0.1267 ------------------------------------------------------------------------------ NSTEP = 2907 TIME(PS) = 2.907 TEMP(K) = 234.92 PRESS = 0.0 Etot = 2.6342 EKtot = 1.4005 EPtot = 1.2337 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1268 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3605 EAMBER (non-restraint) = -0.1268 ------------------------------------------------------------------------------ NSTEP = 2908 TIME(PS) = 2.908 TEMP(K) = 237.72 PRESS = 0.0 Etot = 2.6502 EKtot = 1.4172 EPtot = 1.2330 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3599 EAMBER (non-restraint) = -0.1269 ------------------------------------------------------------------------------ NSTEP = 2909 TIME(PS) = 2.909 TEMP(K) = 235.84 PRESS = 0.0 Etot = 2.6384 EKtot = 1.4060 EPtot = 1.2325 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3595 EAMBER (non-restraint) = -0.1270 ------------------------------------------------------------------------------ NSTEP = 2910 TIME(PS) = 2.910 TEMP(K) = 250.28 PRESS = 0.0 Etot = 2.7241 EKtot = 1.4921 EPtot = 1.2321 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3591 EAMBER (non-restraint) = -0.1271 ------------------------------------------------------------------------------ NSTEP = 2911 TIME(PS) = 2.911 TEMP(K) = 250.08 PRESS = 0.0 Etot = 2.7224 EKtot = 1.4909 EPtot = 1.2315 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3587 EAMBER (non-restraint) = -0.1272 ------------------------------------------------------------------------------ NSTEP = 2912 TIME(PS) = 2.912 TEMP(K) = 236.87 PRESS = 0.0 Etot = 2.6432 EKtot = 1.4121 EPtot = 1.2311 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3583 EAMBER (non-restraint) = -0.1272 ------------------------------------------------------------------------------ NSTEP = 2913 TIME(PS) = 2.913 TEMP(K) = 241.09 PRESS = 0.0 Etot = 2.6679 EKtot = 1.4373 EPtot = 1.2306 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3579 EAMBER (non-restraint) = -0.1273 ------------------------------------------------------------------------------ NSTEP = 2914 TIME(PS) = 2.914 TEMP(K) = 258.82 PRESS = 0.0 Etot = 2.7731 EKtot = 1.5430 EPtot = 1.2301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3575 EAMBER (non-restraint) = -0.1274 ------------------------------------------------------------------------------ NSTEP = 2915 TIME(PS) = 2.915 TEMP(K) = 273.68 PRESS = 0.0 Etot = 2.8612 EKtot = 1.6315 EPtot = 1.2297 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3571 EAMBER (non-restraint) = -0.1275 ------------------------------------------------------------------------------ NSTEP = 2916 TIME(PS) = 2.916 TEMP(K) = 273.30 PRESS = 0.0 Etot = 2.8584 EKtot = 1.6293 EPtot = 1.2291 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3567 EAMBER (non-restraint) = -0.1276 ------------------------------------------------------------------------------ NSTEP = 2917 TIME(PS) = 2.917 TEMP(K) = 273.82 PRESS = 0.0 Etot = 2.8609 EKtot = 1.6324 EPtot = 1.2286 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3562 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 2918 TIME(PS) = 2.918 TEMP(K) = 276.40 PRESS = 0.0 Etot = 2.8760 EKtot = 1.6478 EPtot = 1.2281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3559 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 2919 TIME(PS) = 2.919 TEMP(K) = 270.09 PRESS = 0.0 Etot = 2.8381 EKtot = 1.6102 EPtot = 1.2279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3557 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 2920 TIME(PS) = 2.920 TEMP(K) = 263.19 PRESS = 0.0 Etot = 2.7965 EKtot = 1.5690 EPtot = 1.2275 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3554 EAMBER (non-restraint) = -0.1279 ------------------------------------------------------------------------------ NSTEP = 2921 TIME(PS) = 2.921 TEMP(K) = 274.12 PRESS = 0.0 Etot = 2.8612 EKtot = 1.6342 EPtot = 1.2270 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3550 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 2922 TIME(PS) = 2.922 TEMP(K) = 283.90 PRESS = 0.0 Etot = 2.9190 EKtot = 1.6925 EPtot = 1.2265 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3546 EAMBER (non-restraint) = -0.1281 ------------------------------------------------------------------------------ NSTEP = 2923 TIME(PS) = 2.923 TEMP(K) = 287.62 PRESS = 0.0 Etot = 2.9405 EKtot = 1.7147 EPtot = 1.2258 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3540 EAMBER (non-restraint) = -0.1282 ------------------------------------------------------------------------------ NSTEP = 2924 TIME(PS) = 2.924 TEMP(K) = 288.89 PRESS = 0.0 Etot = 2.9476 EKtot = 1.7222 EPtot = 1.2253 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1283 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3536 EAMBER (non-restraint) = -0.1283 ------------------------------------------------------------------------------ NSTEP = 2925 TIME(PS) = 2.925 TEMP(K) = 295.76 PRESS = 0.0 Etot = 2.9879 EKtot = 1.7632 EPtot = 1.2247 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3531 EAMBER (non-restraint) = -0.1284 ------------------------------------------------------------------------------ NSTEP = 2926 TIME(PS) = 2.926 TEMP(K) = 305.41 PRESS = 0.0 Etot = 3.0449 EKtot = 1.8207 EPtot = 1.2242 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3527 EAMBER (non-restraint) = -0.1285 ------------------------------------------------------------------------------ NSTEP = 2927 TIME(PS) = 2.927 TEMP(K) = 308.79 PRESS = 0.0 Etot = 3.0646 EKtot = 1.8409 EPtot = 1.2237 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3523 EAMBER (non-restraint) = -0.1286 ------------------------------------------------------------------------------ NSTEP = 2928 TIME(PS) = 2.928 TEMP(K) = 307.42 PRESS = 0.0 Etot = 3.0560 EKtot = 1.8327 EPtot = 1.2233 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1287 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3520 EAMBER (non-restraint) = -0.1287 ------------------------------------------------------------------------------ NSTEP = 2929 TIME(PS) = 2.929 TEMP(K) = 294.92 PRESS = 0.0 Etot = 2.9809 EKtot = 1.7582 EPtot = 1.2227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3515 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 2930 TIME(PS) = 2.930 TEMP(K) = 287.47 PRESS = 0.0 Etot = 2.9360 EKtot = 1.7138 EPtot = 1.2222 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3512 EAMBER (non-restraint) = -0.1290 ------------------------------------------------------------------------------ NSTEP = 2931 TIME(PS) = 2.931 TEMP(K) = 290.32 PRESS = 0.0 Etot = 2.9525 EKtot = 1.7308 EPtot = 1.2217 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3508 EAMBER (non-restraint) = -0.1291 ------------------------------------------------------------------------------ NSTEP = 2932 TIME(PS) = 2.932 TEMP(K) = 299.28 PRESS = 0.0 Etot = 3.0054 EKtot = 1.7842 EPtot = 1.2212 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3504 EAMBER (non-restraint) = -0.1292 ------------------------------------------------------------------------------ NSTEP = 2933 TIME(PS) = 2.933 TEMP(K) = 306.82 PRESS = 0.0 Etot = 3.0500 EKtot = 1.8291 EPtot = 1.2209 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1293 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3501 EAMBER (non-restraint) = -0.1293 ------------------------------------------------------------------------------ NSTEP = 2934 TIME(PS) = 2.934 TEMP(K) = 308.19 PRESS = 0.0 Etot = 3.0576 EKtot = 1.8373 EPtot = 1.2203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1294 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3497 EAMBER (non-restraint) = -0.1294 ------------------------------------------------------------------------------ NSTEP = 2935 TIME(PS) = 2.935 TEMP(K) = 302.63 PRESS = 0.0 Etot = 3.0238 EKtot = 1.8042 EPtot = 1.2197 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3492 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 2936 TIME(PS) = 2.936 TEMP(K) = 305.34 PRESS = 0.0 Etot = 3.0392 EKtot = 1.8203 EPtot = 1.2189 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3485 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 2937 TIME(PS) = 2.937 TEMP(K) = 326.17 PRESS = 0.0 Etot = 3.1627 EKtot = 1.9445 EPtot = 1.2182 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3479 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 2938 TIME(PS) = 2.938 TEMP(K) = 335.97 PRESS = 0.0 Etot = 3.2203 EKtot = 2.0029 EPtot = 1.2174 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3473 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 2939 TIME(PS) = 2.939 TEMP(K) = 338.00 PRESS = 0.0 Etot = 3.2316 EKtot = 2.0150 EPtot = 1.2166 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1300 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3466 EAMBER (non-restraint) = -0.1300 ------------------------------------------------------------------------------ NSTEP = 2940 TIME(PS) = 2.940 TEMP(K) = 345.88 PRESS = 0.0 Etot = 3.2777 EKtot = 2.0620 EPtot = 1.2156 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1301 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3457 EAMBER (non-restraint) = -0.1301 ------------------------------------------------------------------------------ NSTEP = 2941 TIME(PS) = 2.941 TEMP(K) = 358.41 PRESS = 0.0 Etot = 3.3514 EKtot = 2.1367 EPtot = 1.2147 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1302 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3449 EAMBER (non-restraint) = -0.1302 ------------------------------------------------------------------------------ NSTEP = 2942 TIME(PS) = 2.942 TEMP(K) = 363.37 PRESS = 0.0 Etot = 3.3799 EKtot = 2.1662 EPtot = 1.2137 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1304 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3441 EAMBER (non-restraint) = -0.1304 ------------------------------------------------------------------------------ NSTEP = 2943 TIME(PS) = 2.943 TEMP(K) = 364.59 PRESS = 0.0 Etot = 3.3861 EKtot = 2.1736 EPtot = 1.2126 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1305 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3431 EAMBER (non-restraint) = -0.1305 ------------------------------------------------------------------------------ NSTEP = 2944 TIME(PS) = 2.944 TEMP(K) = 357.11 PRESS = 0.0 Etot = 3.3402 EKtot = 2.1289 EPtot = 1.2113 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3419 EAMBER (non-restraint) = -0.1307 ------------------------------------------------------------------------------ NSTEP = 2945 TIME(PS) = 2.945 TEMP(K) = 341.96 PRESS = 0.0 Etot = 3.2484 EKtot = 2.0386 EPtot = 1.2098 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1308 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3406 EAMBER (non-restraint) = -0.1308 ------------------------------------------------------------------------------ NSTEP = 2946 TIME(PS) = 2.946 TEMP(K) = 350.08 PRESS = 0.0 Etot = 3.2955 EKtot = 2.0870 EPtot = 1.2085 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1310 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3395 EAMBER (non-restraint) = -0.1310 ------------------------------------------------------------------------------ NSTEP = 2947 TIME(PS) = 2.947 TEMP(K) = 367.57 PRESS = 0.0 Etot = 3.3983 EKtot = 2.1913 EPtot = 1.2070 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1311 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3382 EAMBER (non-restraint) = -0.1311 ------------------------------------------------------------------------------ NSTEP = 2948 TIME(PS) = 2.948 TEMP(K) = 378.58 PRESS = 0.0 Etot = 3.4623 EKtot = 2.2570 EPtot = 1.2054 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1313 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3367 EAMBER (non-restraint) = -0.1313 ------------------------------------------------------------------------------ NSTEP = 2949 TIME(PS) = 2.949 TEMP(K) = 385.99 PRESS = 0.0 Etot = 3.5048 EKtot = 2.3011 EPtot = 1.2037 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1315 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3352 EAMBER (non-restraint) = -0.1315 ------------------------------------------------------------------------------ NSTEP = 2950 TIME(PS) = 2.950 TEMP(K) = 383.04 PRESS = 0.0 Etot = 3.4854 EKtot = 2.2835 EPtot = 1.2019 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3335 EAMBER (non-restraint) = -0.1316 ------------------------------------------------------------------------------ NSTEP = 2951 TIME(PS) = 2.951 TEMP(K) = 371.17 PRESS = 0.0 Etot = 3.4128 EKtot = 2.2128 EPtot = 1.2000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3318 EAMBER (non-restraint) = -0.1318 ------------------------------------------------------------------------------ NSTEP = 2952 TIME(PS) = 2.952 TEMP(K) = 374.55 PRESS = 0.0 Etot = 3.4312 EKtot = 2.2329 EPtot = 1.1983 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1319 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3302 EAMBER (non-restraint) = -0.1319 ------------------------------------------------------------------------------ NSTEP = 2953 TIME(PS) = 2.953 TEMP(K) = 391.42 PRESS = 0.0 Etot = 3.5300 EKtot = 2.3335 EPtot = 1.1965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1321 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3286 EAMBER (non-restraint) = -0.1321 ------------------------------------------------------------------------------ NSTEP = 2954 TIME(PS) = 2.954 TEMP(K) = 410.53 PRESS = 0.0 Etot = 3.6420 EKtot = 2.4474 EPtot = 1.1947 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1323 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3269 EAMBER (non-restraint) = -0.1323 ------------------------------------------------------------------------------ NSTEP = 2955 TIME(PS) = 2.955 TEMP(K) = 410.23 PRESS = 0.0 Etot = 3.6387 EKtot = 2.4456 EPtot = 1.1930 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1324 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3255 EAMBER (non-restraint) = -0.1324 ------------------------------------------------------------------------------ NSTEP = 2956 TIME(PS) = 2.956 TEMP(K) = 399.48 PRESS = 0.0 Etot = 3.5728 EKtot = 2.3816 EPtot = 1.1913 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1326 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3239 EAMBER (non-restraint) = -0.1326 ------------------------------------------------------------------------------ NSTEP = 2957 TIME(PS) = 2.957 TEMP(K) = 393.42 PRESS = 0.0 Etot = 3.5349 EKtot = 2.3454 EPtot = 1.1895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1328 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3223 EAMBER (non-restraint) = -0.1328 ------------------------------------------------------------------------------ NSTEP = 2958 TIME(PS) = 2.958 TEMP(K) = 397.44 PRESS = 0.0 Etot = 3.5572 EKtot = 2.3694 EPtot = 1.1879 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1330 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3209 EAMBER (non-restraint) = -0.1330 ------------------------------------------------------------------------------ NSTEP = 2959 TIME(PS) = 2.959 TEMP(K) = 416.06 PRESS = 0.0 Etot = 3.6668 EKtot = 2.4804 EPtot = 1.1865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1332 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3197 EAMBER (non-restraint) = -0.1332 ------------------------------------------------------------------------------ NSTEP = 2960 TIME(PS) = 2.960 TEMP(K) = 434.65 PRESS = 0.0 Etot = 3.7764 EKtot = 2.5912 EPtot = 1.1852 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1334 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3186 EAMBER (non-restraint) = -0.1334 ------------------------------------------------------------------------------ NSTEP = 2961 TIME(PS) = 2.961 TEMP(K) = 438.75 PRESS = 0.0 Etot = 3.7995 EKtot = 2.6157 EPtot = 1.1839 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1336 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3175 EAMBER (non-restraint) = -0.1336 ------------------------------------------------------------------------------ NSTEP = 2962 TIME(PS) = 2.962 TEMP(K) = 437.69 PRESS = 0.0 Etot = 3.7917 EKtot = 2.6093 EPtot = 1.1824 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3163 EAMBER (non-restraint) = -0.1338 ------------------------------------------------------------------------------ NSTEP = 2963 TIME(PS) = 2.963 TEMP(K) = 446.75 PRESS = 0.0 Etot = 3.8446 EKtot = 2.6633 EPtot = 1.1812 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3153 EAMBER (non-restraint) = -0.1340 ------------------------------------------------------------------------------ NSTEP = 2964 TIME(PS) = 2.964 TEMP(K) = 440.78 PRESS = 0.0 Etot = 3.8077 EKtot = 2.6277 EPtot = 1.1800 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3142 EAMBER (non-restraint) = -0.1342 ------------------------------------------------------------------------------ NSTEP = 2965 TIME(PS) = 2.965 TEMP(K) = 448.09 PRESS = 0.0 Etot = 3.8503 EKtot = 2.6713 EPtot = 1.1790 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3134 EAMBER (non-restraint) = -0.1344 ------------------------------------------------------------------------------ NSTEP = 2966 TIME(PS) = 2.966 TEMP(K) = 452.20 PRESS = 0.0 Etot = 3.8739 EKtot = 2.6958 EPtot = 1.1781 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1346 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3127 EAMBER (non-restraint) = -0.1346 ------------------------------------------------------------------------------ NSTEP = 2967 TIME(PS) = 2.967 TEMP(K) = 445.31 PRESS = 0.0 Etot = 3.8321 EKtot = 2.6547 EPtot = 1.1774 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3122 EAMBER (non-restraint) = -0.1348 ------------------------------------------------------------------------------ NSTEP = 2968 TIME(PS) = 2.968 TEMP(K) = 450.16 PRESS = 0.0 Etot = 3.8604 EKtot = 2.6837 EPtot = 1.1767 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3118 EAMBER (non-restraint) = -0.1350 ------------------------------------------------------------------------------ NSTEP = 2969 TIME(PS) = 2.969 TEMP(K) = 446.21 PRESS = 0.0 Etot = 3.8362 EKtot = 2.6601 EPtot = 1.1761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3114 EAMBER (non-restraint) = -0.1352 ------------------------------------------------------------------------------ NSTEP = 2970 TIME(PS) = 2.970 TEMP(K) = 459.28 PRESS = 0.0 Etot = 3.9135 EKtot = 2.7380 EPtot = 1.1754 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3109 EAMBER (non-restraint) = -0.1354 ------------------------------------------------------------------------------ NSTEP = 2971 TIME(PS) = 2.971 TEMP(K) = 464.05 PRESS = 0.0 Etot = 3.9412 EKtot = 2.7664 EPtot = 1.1748 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1356 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3104 EAMBER (non-restraint) = -0.1356 ------------------------------------------------------------------------------ NSTEP = 2972 TIME(PS) = 2.972 TEMP(K) = 454.19 PRESS = 0.0 Etot = 3.8816 EKtot = 2.7077 EPtot = 1.1739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3098 EAMBER (non-restraint) = -0.1358 ------------------------------------------------------------------------------ NSTEP = 2973 TIME(PS) = 2.973 TEMP(K) = 456.28 PRESS = 0.0 Etot = 3.8931 EKtot = 2.7201 EPtot = 1.1729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3090 EAMBER (non-restraint) = -0.1361 ------------------------------------------------------------------------------ NSTEP = 2974 TIME(PS) = 2.974 TEMP(K) = 460.48 PRESS = 0.0 Etot = 3.9172 EKtot = 2.7452 EPtot = 1.1720 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1363 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3083 EAMBER (non-restraint) = -0.1363 ------------------------------------------------------------------------------ NSTEP = 2975 TIME(PS) = 2.975 TEMP(K) = 453.76 PRESS = 0.0 Etot = 3.8763 EKtot = 2.7051 EPtot = 1.1711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1365 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3076 EAMBER (non-restraint) = -0.1365 ------------------------------------------------------------------------------ NSTEP = 2976 TIME(PS) = 2.976 TEMP(K) = 455.36 PRESS = 0.0 Etot = 3.8850 EKtot = 2.7147 EPtot = 1.1703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3070 EAMBER (non-restraint) = -0.1367 ------------------------------------------------------------------------------ NSTEP = 2977 TIME(PS) = 2.977 TEMP(K) = 463.65 PRESS = 0.0 Etot = 3.9334 EKtot = 2.7641 EPtot = 1.1693 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3063 EAMBER (non-restraint) = -0.1370 ------------------------------------------------------------------------------ NSTEP = 2978 TIME(PS) = 2.978 TEMP(K) = 474.61 PRESS = 0.0 Etot = 3.9979 EKtot = 2.8294 EPtot = 1.1685 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3056 EAMBER (non-restraint) = -0.1372 ------------------------------------------------------------------------------ NSTEP = 2979 TIME(PS) = 2.979 TEMP(K) = 510.61 PRESS = 0.0 Etot = 4.2114 EKtot = 3.0441 EPtot = 1.1673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1374 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3047 EAMBER (non-restraint) = -0.1374 ------------------------------------------------------------------------------ NSTEP = 2980 TIME(PS) = 2.980 TEMP(K) = 507.76 PRESS = 0.0 Etot = 4.1932 EKtot = 3.0271 EPtot = 1.1661 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1376 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3038 EAMBER (non-restraint) = -0.1376 ------------------------------------------------------------------------------ NSTEP = 2981 TIME(PS) = 2.981 TEMP(K) = 494.64 PRESS = 0.0 Etot = 4.1139 EKtot = 2.9489 EPtot = 1.1650 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1379 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3029 EAMBER (non-restraint) = -0.1379 ------------------------------------------------------------------------------ NSTEP = 2982 TIME(PS) = 2.982 TEMP(K) = 498.88 PRESS = 0.0 Etot = 4.1378 EKtot = 2.9741 EPtot = 1.1637 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3018 EAMBER (non-restraint) = -0.1381 ------------------------------------------------------------------------------ NSTEP = 2983 TIME(PS) = 2.983 TEMP(K) = 496.90 PRESS = 0.0 Etot = 4.1246 EKtot = 2.9623 EPtot = 1.1623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1384 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3007 EAMBER (non-restraint) = -0.1384 ------------------------------------------------------------------------------ NSTEP = 2984 TIME(PS) = 2.984 TEMP(K) = 512.26 PRESS = 0.0 Etot = 4.2146 EKtot = 3.0539 EPtot = 1.1607 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1386 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2993 EAMBER (non-restraint) = -0.1386 ------------------------------------------------------------------------------ NSTEP = 2985 TIME(PS) = 2.985 TEMP(K) = 523.92 PRESS = 0.0 Etot = 4.2823 EKtot = 3.1234 EPtot = 1.1589 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1389 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2978 EAMBER (non-restraint) = -0.1389 ------------------------------------------------------------------------------ NSTEP = 2986 TIME(PS) = 2.986 TEMP(K) = 519.53 PRESS = 0.0 Etot = 4.2544 EKtot = 3.0972 EPtot = 1.1572 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2963 EAMBER (non-restraint) = -0.1391 ------------------------------------------------------------------------------ NSTEP = 2987 TIME(PS) = 2.987 TEMP(K) = 521.74 PRESS = 0.0 Etot = 4.2658 EKtot = 3.1104 EPtot = 1.1554 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2949 EAMBER (non-restraint) = -0.1394 ------------------------------------------------------------------------------ NSTEP = 2988 TIME(PS) = 2.988 TEMP(K) = 531.25 PRESS = 0.0 Etot = 4.3208 EKtot = 3.1671 EPtot = 1.1537 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2934 EAMBER (non-restraint) = -0.1397 ------------------------------------------------------------------------------ NSTEP = 2989 TIME(PS) = 2.989 TEMP(K) = 551.45 PRESS = 0.0 Etot = 4.4396 EKtot = 3.2875 EPtot = 1.1521 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2921 EAMBER (non-restraint) = -0.1400 ------------------------------------------------------------------------------ NSTEP = 2990 TIME(PS) = 2.990 TEMP(K) = 578.98 PRESS = 0.0 Etot = 4.6020 EKtot = 3.4516 EPtot = 1.1504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2907 EAMBER (non-restraint) = -0.1403 ------------------------------------------------------------------------------ NSTEP = 2991 TIME(PS) = 2.991 TEMP(K) = 590.28 PRESS = 0.0 Etot = 4.6678 EKtot = 3.5190 EPtot = 1.1488 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2894 EAMBER (non-restraint) = -0.1406 ------------------------------------------------------------------------------ NSTEP = 2992 TIME(PS) = 2.992 TEMP(K) = 600.14 PRESS = 0.0 Etot = 4.7248 EKtot = 3.5778 EPtot = 1.1470 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1409 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2879 EAMBER (non-restraint) = -0.1409 ------------------------------------------------------------------------------ NSTEP = 2993 TIME(PS) = 2.993 TEMP(K) = 606.50 PRESS = 0.0 Etot = 4.7608 EKtot = 3.6157 EPtot = 1.1451 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2863 EAMBER (non-restraint) = -0.1412 ------------------------------------------------------------------------------ NSTEP = 2994 TIME(PS) = 2.994 TEMP(K) = 601.29 PRESS = 0.0 Etot = 4.7277 EKtot = 3.5846 EPtot = 1.1431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1416 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2846 EAMBER (non-restraint) = -0.1416 ------------------------------------------------------------------------------ NSTEP = 2995 TIME(PS) = 2.995 TEMP(K) = 604.11 PRESS = 0.0 Etot = 4.7429 EKtot = 3.6015 EPtot = 1.1414 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2833 EAMBER (non-restraint) = -0.1419 ------------------------------------------------------------------------------ NSTEP = 2996 TIME(PS) = 2.996 TEMP(K) = 596.96 PRESS = 0.0 Etot = 4.6988 EKtot = 3.5588 EPtot = 1.1400 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2822 EAMBER (non-restraint) = -0.1422 ------------------------------------------------------------------------------ NSTEP = 2997 TIME(PS) = 2.997 TEMP(K) = 572.73 PRESS = 0.0 Etot = 4.5531 EKtot = 3.4144 EPtot = 1.1388 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1425 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2812 EAMBER (non-restraint) = -0.1425 ------------------------------------------------------------------------------ NSTEP = 2998 TIME(PS) = 2.998 TEMP(K) = 558.97 PRESS = 0.0 Etot = 4.4699 EKtot = 3.3324 EPtot = 1.1375 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1427 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2803 EAMBER (non-restraint) = -0.1427 ------------------------------------------------------------------------------ NSTEP = 2999 TIME(PS) = 2.999 TEMP(K) = 561.51 PRESS = 0.0 Etot = 4.4838 EKtot = 3.3475 EPtot = 1.1363 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1430 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2793 EAMBER (non-restraint) = -0.1430 ------------------------------------------------------------------------------ | RE_POSITION Moving by -0.277638 -0.174894 -1.154501 NSTEP = 3000 TIME(PS) = 3.000 TEMP(K) = 572.62 PRESS = 0.0 Etot = 4.5488 EKtot = 3.4137 EPtot = 1.1351 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1433 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2784 EAMBER (non-restraint) = -0.1433 ------------------------------------------------------------------------------ NSTEP = 3001 TIME(PS) = 3.001 TEMP(K) = 588.16 PRESS = 0.0 Etot = 3.8205 EKtot = 3.5063 EPtot = 0.3141 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1436 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4577 EAMBER (non-restraint) = -0.1436 ------------------------------------------------------------------------------ NSTEP = 3002 TIME(PS) = 3.002 TEMP(K) = 598.93 PRESS = 0.0 Etot = 3.8808 EKtot = 3.5706 EPtot = 0.3102 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4542 EAMBER (non-restraint) = -0.1439 ------------------------------------------------------------------------------ NSTEP = 3003 TIME(PS) = 3.003 TEMP(K) = 597.23 PRESS = 0.0 Etot = 3.8668 EKtot = 3.5604 EPtot = 0.3064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1442 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4506 EAMBER (non-restraint) = -0.1442 ------------------------------------------------------------------------------ NSTEP = 3004 TIME(PS) = 3.004 TEMP(K) = 592.19 PRESS = 0.0 Etot = 3.8329 EKtot = 3.5304 EPtot = 0.3026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1446 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4471 EAMBER (non-restraint) = -0.1446 ------------------------------------------------------------------------------ NSTEP = 3005 TIME(PS) = 3.005 TEMP(K) = 583.31 PRESS = 0.0 Etot = 3.7761 EKtot = 3.4775 EPtot = 0.2987 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1449 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4435 EAMBER (non-restraint) = -0.1449 ------------------------------------------------------------------------------ NSTEP = 3006 TIME(PS) = 3.006 TEMP(K) = 563.99 PRESS = 0.0 Etot = 3.6570 EKtot = 3.3623 EPtot = 0.2948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4400 EAMBER (non-restraint) = -0.1452 ------------------------------------------------------------------------------ NSTEP = 3007 TIME(PS) = 3.007 TEMP(K) = 554.93 PRESS = 0.0 Etot = 3.5993 EKtot = 3.3082 EPtot = 0.2910 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1455 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4366 EAMBER (non-restraint) = -0.1455 ------------------------------------------------------------------------------ NSTEP = 3008 TIME(PS) = 3.008 TEMP(K) = 538.97 PRESS = 0.0 Etot = 3.5005 EKtot = 3.2131 EPtot = 0.2874 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1458 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4332 EAMBER (non-restraint) = -0.1458 ------------------------------------------------------------------------------ NSTEP = 3009 TIME(PS) = 3.009 TEMP(K) = 523.25 PRESS = 0.0 Etot = 3.4034 EKtot = 3.1194 EPtot = 0.2840 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1461 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4301 EAMBER (non-restraint) = -0.1461 ------------------------------------------------------------------------------ NSTEP = 3010 TIME(PS) = 3.010 TEMP(K) = 514.17 PRESS = 0.0 Etot = 3.3458 EKtot = 3.0652 EPtot = 0.2806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1464 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4270 EAMBER (non-restraint) = -0.1464 ------------------------------------------------------------------------------ NSTEP = 3011 TIME(PS) = 3.011 TEMP(K) = 503.69 PRESS = 0.0 Etot = 3.2800 EKtot = 3.0028 EPtot = 0.2773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1466 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4239 EAMBER (non-restraint) = -0.1466 ------------------------------------------------------------------------------ NSTEP = 3012 TIME(PS) = 3.012 TEMP(K) = 508.77 PRESS = 0.0 Etot = 3.3070 EKtot = 3.0331 EPtot = 0.2740 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4208 EAMBER (non-restraint) = -0.1469 ------------------------------------------------------------------------------ NSTEP = 3013 TIME(PS) = 3.013 TEMP(K) = 526.08 PRESS = 0.0 Etot = 3.4069 EKtot = 3.1363 EPtot = 0.2707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1471 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4178 EAMBER (non-restraint) = -0.1471 ------------------------------------------------------------------------------ NSTEP = 3014 TIME(PS) = 3.014 TEMP(K) = 516.79 PRESS = 0.0 Etot = 3.3482 EKtot = 3.0809 EPtot = 0.2673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1473 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4147 EAMBER (non-restraint) = -0.1473 ------------------------------------------------------------------------------ NSTEP = 3015 TIME(PS) = 3.015 TEMP(K) = 490.74 PRESS = 0.0 Etot = 3.1898 EKtot = 2.9256 EPtot = 0.2642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4117 EAMBER (non-restraint) = -0.1475 ------------------------------------------------------------------------------ NSTEP = 3016 TIME(PS) = 3.016 TEMP(K) = 496.77 PRESS = 0.0 Etot = 3.2227 EKtot = 2.9615 EPtot = 0.2612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1477 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4089 EAMBER (non-restraint) = -0.1477 ------------------------------------------------------------------------------ NSTEP = 3017 TIME(PS) = 3.017 TEMP(K) = 509.23 PRESS = 0.0 Etot = 3.2940 EKtot = 3.0358 EPtot = 0.2582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4061 EAMBER (non-restraint) = -0.1480 ------------------------------------------------------------------------------ NSTEP = 3018 TIME(PS) = 3.018 TEMP(K) = 498.76 PRESS = 0.0 Etot = 3.2285 EKtot = 2.9734 EPtot = 0.2551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1482 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4033 EAMBER (non-restraint) = -0.1482 ------------------------------------------------------------------------------ NSTEP = 3019 TIME(PS) = 3.019 TEMP(K) = 482.15 PRESS = 0.0 Etot = 3.1265 EKtot = 2.8744 EPtot = 0.2521 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1484 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4005 EAMBER (non-restraint) = -0.1484 ------------------------------------------------------------------------------ NSTEP = 3020 TIME(PS) = 3.020 TEMP(K) = 478.66 PRESS = 0.0 Etot = 3.1028 EKtot = 2.8536 EPtot = 0.2492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1485 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3978 EAMBER (non-restraint) = -0.1485 ------------------------------------------------------------------------------ NSTEP = 3021 TIME(PS) = 3.021 TEMP(K) = 472.99 PRESS = 0.0 Etot = 3.0660 EKtot = 2.8198 EPtot = 0.2463 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1487 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3950 EAMBER (non-restraint) = -0.1487 ------------------------------------------------------------------------------ NSTEP = 3022 TIME(PS) = 3.022 TEMP(K) = 473.98 PRESS = 0.0 Etot = 3.0691 EKtot = 2.8257 EPtot = 0.2434 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1489 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3923 EAMBER (non-restraint) = -0.1489 ------------------------------------------------------------------------------ NSTEP = 3023 TIME(PS) = 3.023 TEMP(K) = 496.69 PRESS = 0.0 Etot = 3.2015 EKtot = 2.9610 EPtot = 0.2405 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3896 EAMBER (non-restraint) = -0.1491 ------------------------------------------------------------------------------ NSTEP = 3024 TIME(PS) = 3.024 TEMP(K) = 517.68 PRESS = 0.0 Etot = 3.3237 EKtot = 3.0862 EPtot = 0.2375 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1493 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3868 EAMBER (non-restraint) = -0.1493 ------------------------------------------------------------------------------ NSTEP = 3025 TIME(PS) = 3.025 TEMP(K) = 523.67 PRESS = 0.0 Etot = 3.3565 EKtot = 3.1219 EPtot = 0.2346 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1494 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3841 EAMBER (non-restraint) = -0.1494 ------------------------------------------------------------------------------ NSTEP = 3026 TIME(PS) = 3.026 TEMP(K) = 519.52 PRESS = 0.0 Etot = 3.3290 EKtot = 3.0972 EPtot = 0.2318 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1496 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3814 EAMBER (non-restraint) = -0.1496 ------------------------------------------------------------------------------ NSTEP = 3027 TIME(PS) = 3.027 TEMP(K) = 499.88 PRESS = 0.0 Etot = 3.2091 EKtot = 2.9801 EPtot = 0.2290 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1498 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3787 EAMBER (non-restraint) = -0.1498 ------------------------------------------------------------------------------ NSTEP = 3028 TIME(PS) = 3.028 TEMP(K) = 493.77 PRESS = 0.0 Etot = 3.1698 EKtot = 2.9436 EPtot = 0.2262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1499 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3761 EAMBER (non-restraint) = -0.1499 ------------------------------------------------------------------------------ NSTEP = 3029 TIME(PS) = 3.029 TEMP(K) = 494.37 PRESS = 0.0 Etot = 3.1705 EKtot = 2.9472 EPtot = 0.2233 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1501 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3734 EAMBER (non-restraint) = -0.1501 ------------------------------------------------------------------------------ NSTEP = 3030 TIME(PS) = 3.030 TEMP(K) = 496.29 PRESS = 0.0 Etot = 3.1792 EKtot = 2.9586 EPtot = 0.2205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1502 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3708 EAMBER (non-restraint) = -0.1502 ------------------------------------------------------------------------------ NSTEP = 3031 TIME(PS) = 3.031 TEMP(K) = 490.61 PRESS = 0.0 Etot = 3.1424 EKtot = 2.9248 EPtot = 0.2176 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1504 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3680 EAMBER (non-restraint) = -0.1504 ------------------------------------------------------------------------------ NSTEP = 3032 TIME(PS) = 3.032 TEMP(K) = 480.65 PRESS = 0.0 Etot = 3.0802 EKtot = 2.8654 EPtot = 0.2148 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1506 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3654 EAMBER (non-restraint) = -0.1506 ------------------------------------------------------------------------------ NSTEP = 3033 TIME(PS) = 3.033 TEMP(K) = 495.89 PRESS = 0.0 Etot = 3.1684 EKtot = 2.9563 EPtot = 0.2121 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1508 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3628 EAMBER (non-restraint) = -0.1508 ------------------------------------------------------------------------------ NSTEP = 3034 TIME(PS) = 3.034 TEMP(K) = 514.52 PRESS = 0.0 Etot = 3.2766 EKtot = 3.0673 EPtot = 0.2093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1509 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3602 EAMBER (non-restraint) = -0.1509 ------------------------------------------------------------------------------ NSTEP = 3035 TIME(PS) = 3.035 TEMP(K) = 524.97 PRESS = 0.0 Etot = 3.3363 EKtot = 3.1297 EPtot = 0.2066 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1511 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3577 EAMBER (non-restraint) = -0.1511 ------------------------------------------------------------------------------ NSTEP = 3036 TIME(PS) = 3.036 TEMP(K) = 514.78 PRESS = 0.0 Etot = 3.2728 EKtot = 3.0689 EPtot = 0.2039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1512 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3551 EAMBER (non-restraint) = -0.1512 ------------------------------------------------------------------------------ NSTEP = 3037 TIME(PS) = 3.037 TEMP(K) = 480.71 PRESS = 0.0 Etot = 3.0671 EKtot = 2.8658 EPtot = 0.2013 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1513 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3527 EAMBER (non-restraint) = -0.1513 ------------------------------------------------------------------------------ NSTEP = 3038 TIME(PS) = 3.038 TEMP(K) = 466.26 PRESS = 0.0 Etot = 2.9785 EKtot = 2.7797 EPtot = 0.1988 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1515 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3503 EAMBER (non-restraint) = -0.1515 ------------------------------------------------------------------------------ NSTEP = 3039 TIME(PS) = 3.039 TEMP(K) = 479.90 PRESS = 0.0 Etot = 3.0571 EKtot = 2.8609 EPtot = 0.1962 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1516 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3478 EAMBER (non-restraint) = -0.1516 ------------------------------------------------------------------------------ NSTEP = 3040 TIME(PS) = 3.040 TEMP(K) = 488.61 PRESS = 0.0 Etot = 3.1065 EKtot = 2.9129 EPtot = 0.1936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1518 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3454 EAMBER (non-restraint) = -0.1518 ------------------------------------------------------------------------------ NSTEP = 3041 TIME(PS) = 3.041 TEMP(K) = 479.82 PRESS = 0.0 Etot = 3.0515 EKtot = 2.8605 EPtot = 0.1910 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1519 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3429 EAMBER (non-restraint) = -0.1519 ------------------------------------------------------------------------------ NSTEP = 3042 TIME(PS) = 3.042 TEMP(K) = 468.12 PRESS = 0.0 Etot = 2.9792 EKtot = 2.7907 EPtot = 0.1885 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1520 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3405 EAMBER (non-restraint) = -0.1520 ------------------------------------------------------------------------------ NSTEP = 3043 TIME(PS) = 3.043 TEMP(K) = 462.10 PRESS = 0.0 Etot = 2.9407 EKtot = 2.7548 EPtot = 0.1859 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1522 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3381 EAMBER (non-restraint) = -0.1522 ------------------------------------------------------------------------------ NSTEP = 3044 TIME(PS) = 3.044 TEMP(K) = 457.59 PRESS = 0.0 Etot = 2.9113 EKtot = 2.7279 EPtot = 0.1834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1523 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3357 EAMBER (non-restraint) = -0.1523 ------------------------------------------------------------------------------ NSTEP = 3045 TIME(PS) = 3.045 TEMP(K) = 457.26 PRESS = 0.0 Etot = 2.9069 EKtot = 2.7260 EPtot = 0.1809 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1525 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3334 EAMBER (non-restraint) = -0.1525 ------------------------------------------------------------------------------ NSTEP = 3046 TIME(PS) = 3.046 TEMP(K) = 458.70 PRESS = 0.0 Etot = 2.9130 EKtot = 2.7346 EPtot = 0.1784 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1527 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3310 EAMBER (non-restraint) = -0.1527 ------------------------------------------------------------------------------ NSTEP = 3047 TIME(PS) = 3.047 TEMP(K) = 465.47 PRESS = 0.0 Etot = 2.9508 EKtot = 2.7749 EPtot = 0.1759 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1528 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3287 EAMBER (non-restraint) = -0.1528 ------------------------------------------------------------------------------ NSTEP = 3048 TIME(PS) = 3.048 TEMP(K) = 465.53 PRESS = 0.0 Etot = 2.9486 EKtot = 2.7753 EPtot = 0.1733 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1530 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3263 EAMBER (non-restraint) = -0.1530 ------------------------------------------------------------------------------ NSTEP = 3049 TIME(PS) = 3.049 TEMP(K) = 463.98 PRESS = 0.0 Etot = 2.9368 EKtot = 2.7661 EPtot = 0.1708 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1532 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3239 EAMBER (non-restraint) = -0.1532 ------------------------------------------------------------------------------ NSTEP = 3050 TIME(PS) = 3.050 TEMP(K) = 460.11 PRESS = 0.0 Etot = 2.9112 EKtot = 2.7430 EPtot = 0.1682 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1533 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3215 EAMBER (non-restraint) = -0.1533 ------------------------------------------------------------------------------ NSTEP = 3051 TIME(PS) = 3.051 TEMP(K) = 442.35 PRESS = 0.0 Etot = 2.8028 EKtot = 2.6371 EPtot = 0.1657 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1535 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3192 EAMBER (non-restraint) = -0.1535 ------------------------------------------------------------------------------ NSTEP = 3052 TIME(PS) = 3.052 TEMP(K) = 431.56 PRESS = 0.0 Etot = 2.7361 EKtot = 2.5728 EPtot = 0.1633 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1537 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3170 EAMBER (non-restraint) = -0.1537 ------------------------------------------------------------------------------ NSTEP = 3053 TIME(PS) = 3.053 TEMP(K) = 438.66 PRESS = 0.0 Etot = 2.7760 EKtot = 2.6151 EPtot = 0.1609 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1539 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3148 EAMBER (non-restraint) = -0.1539 ------------------------------------------------------------------------------ NSTEP = 3054 TIME(PS) = 3.054 TEMP(K) = 434.27 PRESS = 0.0 Etot = 2.7474 EKtot = 2.5889 EPtot = 0.1585 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1541 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3126 EAMBER (non-restraint) = -0.1541 ------------------------------------------------------------------------------ NSTEP = 3055 TIME(PS) = 3.055 TEMP(K) = 426.57 PRESS = 0.0 Etot = 2.6992 EKtot = 2.5430 EPtot = 0.1562 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1542 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3104 EAMBER (non-restraint) = -0.1542 ------------------------------------------------------------------------------ NSTEP = 3056 TIME(PS) = 3.056 TEMP(K) = 442.17 PRESS = 0.0 Etot = 2.7898 EKtot = 2.6360 EPtot = 0.1538 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1544 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3083 EAMBER (non-restraint) = -0.1544 ------------------------------------------------------------------------------ NSTEP = 3057 TIME(PS) = 3.057 TEMP(K) = 451.17 PRESS = 0.0 Etot = 2.8411 EKtot = 2.6897 EPtot = 0.1514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1546 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3061 EAMBER (non-restraint) = -0.1546 ------------------------------------------------------------------------------ NSTEP = 3058 TIME(PS) = 3.058 TEMP(K) = 459.87 PRESS = 0.0 Etot = 2.8905 EKtot = 2.7415 EPtot = 0.1490 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1548 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3038 EAMBER (non-restraint) = -0.1548 ------------------------------------------------------------------------------ NSTEP = 3059 TIME(PS) = 3.059 TEMP(K) = 469.17 PRESS = 0.0 Etot = 2.9435 EKtot = 2.7970 EPtot = 0.1465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1550 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3015 EAMBER (non-restraint) = -0.1550 ------------------------------------------------------------------------------ NSTEP = 3060 TIME(PS) = 3.060 TEMP(K) = 465.29 PRESS = 0.0 Etot = 2.9179 EKtot = 2.7739 EPtot = 0.1440 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1553 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2993 EAMBER (non-restraint) = -0.1553 ------------------------------------------------------------------------------ NSTEP = 3061 TIME(PS) = 3.061 TEMP(K) = 469.18 PRESS = 0.0 Etot = 2.9387 EKtot = 2.7970 EPtot = 0.1417 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1554 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2971 EAMBER (non-restraint) = -0.1554 ------------------------------------------------------------------------------ NSTEP = 3062 TIME(PS) = 3.062 TEMP(K) = 483.05 PRESS = 0.0 Etot = 3.0190 EKtot = 2.8797 EPtot = 0.1392 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1556 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2949 EAMBER (non-restraint) = -0.1556 ------------------------------------------------------------------------------ NSTEP = 3063 TIME(PS) = 3.063 TEMP(K) = 486.83 PRESS = 0.0 Etot = 3.0391 EKtot = 2.9023 EPtot = 0.1368 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1559 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2927 EAMBER (non-restraint) = -0.1559 ------------------------------------------------------------------------------ NSTEP = 3064 TIME(PS) = 3.064 TEMP(K) = 488.38 PRESS = 0.0 Etot = 3.0459 EKtot = 2.9115 EPtot = 0.1344 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1561 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2905 EAMBER (non-restraint) = -0.1561 ------------------------------------------------------------------------------ NSTEP = 3065 TIME(PS) = 3.065 TEMP(K) = 487.00 PRESS = 0.0 Etot = 3.0353 EKtot = 2.9033 EPtot = 0.1320 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1563 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2883 EAMBER (non-restraint) = -0.1563 ------------------------------------------------------------------------------ NSTEP = 3066 TIME(PS) = 3.066 TEMP(K) = 491.11 PRESS = 0.0 Etot = 3.0574 EKtot = 2.9278 EPtot = 0.1296 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1565 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2862 EAMBER (non-restraint) = -0.1565 ------------------------------------------------------------------------------ NSTEP = 3067 TIME(PS) = 3.067 TEMP(K) = 501.80 PRESS = 0.0 Etot = 3.1186 EKtot = 2.9915 EPtot = 0.1271 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1568 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2839 EAMBER (non-restraint) = -0.1568 ------------------------------------------------------------------------------ NSTEP = 3068 TIME(PS) = 3.068 TEMP(K) = 506.46 PRESS = 0.0 Etot = 3.1439 EKtot = 3.0193 EPtot = 0.1245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1571 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2816 EAMBER (non-restraint) = -0.1571 ------------------------------------------------------------------------------ NSTEP = 3069 TIME(PS) = 3.069 TEMP(K) = 498.39 PRESS = 0.0 Etot = 3.0932 EKtot = 2.9712 EPtot = 0.1220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2793 EAMBER (non-restraint) = -0.1573 ------------------------------------------------------------------------------ NSTEP = 3070 TIME(PS) = 3.070 TEMP(K) = 496.35 PRESS = 0.0 Etot = 3.0787 EKtot = 2.9590 EPtot = 0.1197 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1576 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2773 EAMBER (non-restraint) = -0.1576 ------------------------------------------------------------------------------ NSTEP = 3071 TIME(PS) = 3.071 TEMP(K) = 518.56 PRESS = 0.0 Etot = 3.2087 EKtot = 3.0914 EPtot = 0.1173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1578 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2751 EAMBER (non-restraint) = -0.1578 ------------------------------------------------------------------------------ NSTEP = 3072 TIME(PS) = 3.072 TEMP(K) = 529.11 PRESS = 0.0 Etot = 3.2692 EKtot = 3.1544 EPtot = 0.1148 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1581 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2729 EAMBER (non-restraint) = -0.1581 ------------------------------------------------------------------------------ NSTEP = 3073 TIME(PS) = 3.073 TEMP(K) = 527.45 PRESS = 0.0 Etot = 3.2569 EKtot = 3.1444 EPtot = 0.1124 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1583 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2708 EAMBER (non-restraint) = -0.1583 ------------------------------------------------------------------------------ NSTEP = 3074 TIME(PS) = 3.074 TEMP(K) = 528.40 PRESS = 0.0 Etot = 3.2602 EKtot = 3.1501 EPtot = 0.1101 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1586 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2687 EAMBER (non-restraint) = -0.1586 ------------------------------------------------------------------------------ NSTEP = 3075 TIME(PS) = 3.075 TEMP(K) = 525.06 PRESS = 0.0 Etot = 3.2379 EKtot = 3.1302 EPtot = 0.1077 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2665 EAMBER (non-restraint) = -0.1588 ------------------------------------------------------------------------------ NSTEP = 3076 TIME(PS) = 3.076 TEMP(K) = 520.92 PRESS = 0.0 Etot = 3.2109 EKtot = 3.1055 EPtot = 0.1054 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1591 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2644 EAMBER (non-restraint) = -0.1591 ------------------------------------------------------------------------------ NSTEP = 3077 TIME(PS) = 3.077 TEMP(K) = 508.57 PRESS = 0.0 Etot = 3.1348 EKtot = 3.0319 EPtot = 0.1029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1593 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2623 EAMBER (non-restraint) = -0.1593 ------------------------------------------------------------------------------ NSTEP = 3078 TIME(PS) = 3.078 TEMP(K) = 489.36 PRESS = 0.0 Etot = 3.0179 EKtot = 2.9173 EPtot = 0.1006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1596 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2602 EAMBER (non-restraint) = -0.1596 ------------------------------------------------------------------------------ NSTEP = 3079 TIME(PS) = 3.079 TEMP(K) = 467.22 PRESS = 0.0 Etot = 2.8836 EKtot = 2.7854 EPtot = 0.0983 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1598 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2581 EAMBER (non-restraint) = -0.1598 ------------------------------------------------------------------------------ NSTEP = 3080 TIME(PS) = 3.080 TEMP(K) = 452.66 PRESS = 0.0 Etot = 2.7947 EKtot = 2.6986 EPtot = 0.0961 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1600 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2561 EAMBER (non-restraint) = -0.1600 ------------------------------------------------------------------------------ NSTEP = 3081 TIME(PS) = 3.081 TEMP(K) = 452.82 PRESS = 0.0 Etot = 2.7935 EKtot = 2.6995 EPtot = 0.0939 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1603 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2542 EAMBER (non-restraint) = -0.1603 ------------------------------------------------------------------------------ NSTEP = 3082 TIME(PS) = 3.082 TEMP(K) = 464.54 PRESS = 0.0 Etot = 2.8612 EKtot = 2.7694 EPtot = 0.0918 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1605 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2523 EAMBER (non-restraint) = -0.1605 ------------------------------------------------------------------------------ NSTEP = 3083 TIME(PS) = 3.083 TEMP(K) = 466.31 PRESS = 0.0 Etot = 2.8696 EKtot = 2.7800 EPtot = 0.0896 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1607 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2503 EAMBER (non-restraint) = -0.1607 ------------------------------------------------------------------------------ NSTEP = 3084 TIME(PS) = 3.084 TEMP(K) = 451.68 PRESS = 0.0 Etot = 2.7802 EKtot = 2.6927 EPtot = 0.0875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1609 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2484 EAMBER (non-restraint) = -0.1609 ------------------------------------------------------------------------------ NSTEP = 3085 TIME(PS) = 3.085 TEMP(K) = 448.86 PRESS = 0.0 Etot = 2.7614 EKtot = 2.6759 EPtot = 0.0855 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1611 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2466 EAMBER (non-restraint) = -0.1611 ------------------------------------------------------------------------------ NSTEP = 3086 TIME(PS) = 3.086 TEMP(K) = 454.25 PRESS = 0.0 Etot = 2.7915 EKtot = 2.7081 EPtot = 0.0834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1613 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2448 EAMBER (non-restraint) = -0.1613 ------------------------------------------------------------------------------ NSTEP = 3087 TIME(PS) = 3.087 TEMP(K) = 471.35 PRESS = 0.0 Etot = 2.8913 EKtot = 2.8100 EPtot = 0.0813 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1616 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2429 EAMBER (non-restraint) = -0.1616 ------------------------------------------------------------------------------ NSTEP = 3088 TIME(PS) = 3.088 TEMP(K) = 492.46 PRESS = 0.0 Etot = 3.0150 EKtot = 2.9358 EPtot = 0.0792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2410 EAMBER (non-restraint) = -0.1618 ------------------------------------------------------------------------------ NSTEP = 3089 TIME(PS) = 3.089 TEMP(K) = 501.10 PRESS = 0.0 Etot = 3.0643 EKtot = 2.9874 EPtot = 0.0769 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1620 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2390 EAMBER (non-restraint) = -0.1620 ------------------------------------------------------------------------------ NSTEP = 3090 TIME(PS) = 3.090 TEMP(K) = 491.00 PRESS = 0.0 Etot = 3.0019 EKtot = 2.9271 EPtot = 0.0747 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1623 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2370 EAMBER (non-restraint) = -0.1623 ------------------------------------------------------------------------------ NSTEP = 3091 TIME(PS) = 3.091 TEMP(K) = 474.58 PRESS = 0.0 Etot = 2.9018 EKtot = 2.8293 EPtot = 0.0726 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1625 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2351 EAMBER (non-restraint) = -0.1625 ------------------------------------------------------------------------------ NSTEP = 3092 TIME(PS) = 3.092 TEMP(K) = 460.61 PRESS = 0.0 Etot = 2.8163 EKtot = 2.7460 EPtot = 0.0704 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1627 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2331 EAMBER (non-restraint) = -0.1627 ------------------------------------------------------------------------------ NSTEP = 3093 TIME(PS) = 3.093 TEMP(K) = 443.56 PRESS = 0.0 Etot = 2.7126 EKtot = 2.6443 EPtot = 0.0683 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1630 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2312 EAMBER (non-restraint) = -0.1630 ------------------------------------------------------------------------------ NSTEP = 3094 TIME(PS) = 3.094 TEMP(K) = 431.37 PRESS = 0.0 Etot = 2.6378 EKtot = 2.5716 EPtot = 0.0662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1632 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2293 EAMBER (non-restraint) = -0.1632 ------------------------------------------------------------------------------ NSTEP = 3095 TIME(PS) = 3.095 TEMP(K) = 433.47 PRESS = 0.0 Etot = 2.6483 EKtot = 2.5842 EPtot = 0.0641 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1634 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2275 EAMBER (non-restraint) = -0.1634 ------------------------------------------------------------------------------ NSTEP = 3096 TIME(PS) = 3.096 TEMP(K) = 444.61 PRESS = 0.0 Etot = 2.7127 EKtot = 2.6506 EPtot = 0.0621 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1636 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2257 EAMBER (non-restraint) = -0.1636 ------------------------------------------------------------------------------ NSTEP = 3097 TIME(PS) = 3.097 TEMP(K) = 452.37 PRESS = 0.0 Etot = 2.7569 EKtot = 2.6969 EPtot = 0.0601 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1638 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2239 EAMBER (non-restraint) = -0.1638 ------------------------------------------------------------------------------ NSTEP = 3098 TIME(PS) = 3.098 TEMP(K) = 451.91 PRESS = 0.0 Etot = 2.7523 EKtot = 2.6941 EPtot = 0.0582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1640 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2222 EAMBER (non-restraint) = -0.1640 ------------------------------------------------------------------------------ NSTEP = 3099 TIME(PS) = 3.099 TEMP(K) = 455.82 PRESS = 0.0 Etot = 2.7738 EKtot = 2.7174 EPtot = 0.0563 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1642 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2205 EAMBER (non-restraint) = -0.1642 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 3.100 TEMP(K) = 453.96 PRESS = 0.0 Etot = 2.7608 EKtot = 2.7063 EPtot = 0.0545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1644 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2188 EAMBER (non-restraint) = -0.1644 ------------------------------------------------------------------------------ NSTEP = 3101 TIME(PS) = 3.101 TEMP(K) = 445.71 PRESS = 0.0 Etot = 2.7099 EKtot = 2.6571 EPtot = 0.0528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1645 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2173 EAMBER (non-restraint) = -0.1645 ------------------------------------------------------------------------------ NSTEP = 3102 TIME(PS) = 3.102 TEMP(K) = 447.44 PRESS = 0.0 Etot = 2.7186 EKtot = 2.6675 EPtot = 0.0512 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1647 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2158 EAMBER (non-restraint) = -0.1647 ------------------------------------------------------------------------------ NSTEP = 3103 TIME(PS) = 3.103 TEMP(K) = 450.25 PRESS = 0.0 Etot = 2.7338 EKtot = 2.6842 EPtot = 0.0496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1648 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2144 EAMBER (non-restraint) = -0.1648 ------------------------------------------------------------------------------ NSTEP = 3104 TIME(PS) = 3.104 TEMP(K) = 459.09 PRESS = 0.0 Etot = 2.7849 EKtot = 2.7369 EPtot = 0.0480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1650 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2130 EAMBER (non-restraint) = -0.1650 ------------------------------------------------------------------------------ NSTEP = 3105 TIME(PS) = 3.105 TEMP(K) = 475.19 PRESS = 0.0 Etot = 2.8794 EKtot = 2.8329 EPtot = 0.0465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1651 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2116 EAMBER (non-restraint) = -0.1651 ------------------------------------------------------------------------------ NSTEP = 3106 TIME(PS) = 3.106 TEMP(K) = 491.71 PRESS = 0.0 Etot = 2.9763 EKtot = 2.9314 EPtot = 0.0449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1653 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2102 EAMBER (non-restraint) = -0.1653 ------------------------------------------------------------------------------ NSTEP = 3107 TIME(PS) = 3.107 TEMP(K) = 503.25 PRESS = 0.0 Etot = 3.0435 EKtot = 3.0002 EPtot = 0.0433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1655 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2088 EAMBER (non-restraint) = -0.1655 ------------------------------------------------------------------------------ NSTEP = 3108 TIME(PS) = 3.108 TEMP(K) = 505.02 PRESS = 0.0 Etot = 3.0525 EKtot = 3.0107 EPtot = 0.0418 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1656 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2075 EAMBER (non-restraint) = -0.1656 ------------------------------------------------------------------------------ NSTEP = 3109 TIME(PS) = 3.109 TEMP(K) = 493.67 PRESS = 0.0 Etot = 2.9834 EKtot = 2.9431 EPtot = 0.0403 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2061 EAMBER (non-restraint) = -0.1658 ------------------------------------------------------------------------------ NSTEP = 3110 TIME(PS) = 3.110 TEMP(K) = 476.81 PRESS = 0.0 Etot = 2.8815 EKtot = 2.8426 EPtot = 0.0389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1660 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2049 EAMBER (non-restraint) = -0.1660 ------------------------------------------------------------------------------ NSTEP = 3111 TIME(PS) = 3.111 TEMP(K) = 477.79 PRESS = 0.0 Etot = 2.8859 EKtot = 2.8484 EPtot = 0.0376 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1661 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2037 EAMBER (non-restraint) = -0.1661 ------------------------------------------------------------------------------ NSTEP = 3112 TIME(PS) = 3.112 TEMP(K) = 496.14 PRESS = 0.0 Etot = 2.9940 EKtot = 2.9578 EPtot = 0.0362 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1663 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2025 EAMBER (non-restraint) = -0.1663 ------------------------------------------------------------------------------ NSTEP = 3113 TIME(PS) = 3.113 TEMP(K) = 506.58 PRESS = 0.0 Etot = 3.0548 EKtot = 3.0200 EPtot = 0.0348 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1665 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2013 EAMBER (non-restraint) = -0.1665 ------------------------------------------------------------------------------ NSTEP = 3114 TIME(PS) = 3.114 TEMP(K) = 504.19 PRESS = 0.0 Etot = 3.0392 EKtot = 3.0058 EPtot = 0.0334 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1666 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2000 EAMBER (non-restraint) = -0.1666 ------------------------------------------------------------------------------ NSTEP = 3115 TIME(PS) = 3.115 TEMP(K) = 495.55 PRESS = 0.0 Etot = 2.9862 EKtot = 2.9542 EPtot = 0.0320 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1668 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1988 EAMBER (non-restraint) = -0.1668 ------------------------------------------------------------------------------ NSTEP = 3116 TIME(PS) = 3.116 TEMP(K) = 484.92 PRESS = 0.0 Etot = 2.9215 EKtot = 2.8909 EPtot = 0.0306 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1670 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1976 EAMBER (non-restraint) = -0.1670 ------------------------------------------------------------------------------ NSTEP = 3117 TIME(PS) = 3.117 TEMP(K) = 484.56 PRESS = 0.0 Etot = 2.9179 EKtot = 2.8887 EPtot = 0.0292 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1672 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1964 EAMBER (non-restraint) = -0.1672 ------------------------------------------------------------------------------ NSTEP = 3118 TIME(PS) = 3.118 TEMP(K) = 495.96 PRESS = 0.0 Etot = 2.9845 EKtot = 2.9567 EPtot = 0.0278 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1674 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1952 EAMBER (non-restraint) = -0.1674 ------------------------------------------------------------------------------ NSTEP = 3119 TIME(PS) = 3.119 TEMP(K) = 500.57 PRESS = 0.0 Etot = 3.0106 EKtot = 2.9842 EPtot = 0.0264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1676 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1940 EAMBER (non-restraint) = -0.1676 ------------------------------------------------------------------------------ NSTEP = 3120 TIME(PS) = 3.120 TEMP(K) = 498.01 PRESS = 0.0 Etot = 2.9939 EKtot = 2.9689 EPtot = 0.0250 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1678 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1928 EAMBER (non-restraint) = -0.1678 ------------------------------------------------------------------------------ NSTEP = 3121 TIME(PS) = 3.121 TEMP(K) = 503.69 PRESS = 0.0 Etot = 3.0263 EKtot = 3.0028 EPtot = 0.0235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1680 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1916 EAMBER (non-restraint) = -0.1680 ------------------------------------------------------------------------------ NSTEP = 3122 TIME(PS) = 3.122 TEMP(K) = 530.44 PRESS = 0.0 Etot = 3.1843 EKtot = 3.1622 EPtot = 0.0220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1683 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1903 EAMBER (non-restraint) = -0.1683 ------------------------------------------------------------------------------ NSTEP = 3123 TIME(PS) = 3.123 TEMP(K) = 549.44 PRESS = 0.0 Etot = 3.2960 EKtot = 3.2755 EPtot = 0.0205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1685 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1891 EAMBER (non-restraint) = -0.1685 ------------------------------------------------------------------------------ NSTEP = 3124 TIME(PS) = 3.124 TEMP(K) = 554.27 PRESS = 0.0 Etot = 3.3233 EKtot = 3.3043 EPtot = 0.0190 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1878 EAMBER (non-restraint) = -0.1688 ------------------------------------------------------------------------------ NSTEP = 3125 TIME(PS) = 3.125 TEMP(K) = 545.15 PRESS = 0.0 Etot = 3.2675 EKtot = 3.2499 EPtot = 0.0175 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1690 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1865 EAMBER (non-restraint) = -0.1690 ------------------------------------------------------------------------------ NSTEP = 3126 TIME(PS) = 3.126 TEMP(K) = 514.86 PRESS = 0.0 Etot = 3.0854 EKtot = 3.0694 EPtot = 0.0161 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1692 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1853 EAMBER (non-restraint) = -0.1692 ------------------------------------------------------------------------------ NSTEP = 3127 TIME(PS) = 3.127 TEMP(K) = 489.20 PRESS = 0.0 Etot = 2.9311 EKtot = 2.9164 EPtot = 0.0146 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1841 EAMBER (non-restraint) = -0.1695 ------------------------------------------------------------------------------ NSTEP = 3128 TIME(PS) = 3.128 TEMP(K) = 473.17 PRESS = 0.0 Etot = 2.8341 EKtot = 2.8208 EPtot = 0.0132 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1697 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1829 EAMBER (non-restraint) = -0.1697 ------------------------------------------------------------------------------ NSTEP = 3129 TIME(PS) = 3.129 TEMP(K) = 453.78 PRESS = 0.0 Etot = 2.7171 EKtot = 2.7052 EPtot = 0.0119 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1699 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1818 EAMBER (non-restraint) = -0.1699 ------------------------------------------------------------------------------ NSTEP = 3130 TIME(PS) = 3.130 TEMP(K) = 448.73 PRESS = 0.0 Etot = 2.6857 EKtot = 2.6751 EPtot = 0.0106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1701 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1807 EAMBER (non-restraint) = -0.1701 ------------------------------------------------------------------------------ NSTEP = 3131 TIME(PS) = 3.131 TEMP(K) = 451.54 PRESS = 0.0 Etot = 2.7011 EKtot = 2.6919 EPtot = 0.0092 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1795 EAMBER (non-restraint) = -0.1703 ------------------------------------------------------------------------------ NSTEP = 3132 TIME(PS) = 3.132 TEMP(K) = 456.87 PRESS = 0.0 Etot = 2.7315 EKtot = 2.7236 EPtot = 0.0079 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1705 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1784 EAMBER (non-restraint) = -0.1705 ------------------------------------------------------------------------------ NSTEP = 3133 TIME(PS) = 3.133 TEMP(K) = 474.97 PRESS = 0.0 Etot = 2.8381 EKtot = 2.8316 EPtot = 0.0065 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1773 EAMBER (non-restraint) = -0.1707 ------------------------------------------------------------------------------ NSTEP = 3134 TIME(PS) = 3.134 TEMP(K) = 480.80 PRESS = 0.0 Etot = 2.8715 EKtot = 2.8663 EPtot = 0.0052 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1709 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1761 EAMBER (non-restraint) = -0.1709 ------------------------------------------------------------------------------ NSTEP = 3135 TIME(PS) = 3.135 TEMP(K) = 471.38 PRESS = 0.0 Etot = 2.8140 EKtot = 2.8102 EPtot = 0.0039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1711 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1750 EAMBER (non-restraint) = -0.1711 ------------------------------------------------------------------------------ NSTEP = 3136 TIME(PS) = 3.136 TEMP(K) = 461.26 PRESS = 0.0 Etot = 2.7524 EKtot = 2.7498 EPtot = 0.0026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1739 EAMBER (non-restraint) = -0.1713 ------------------------------------------------------------------------------ NSTEP = 3137 TIME(PS) = 3.137 TEMP(K) = 471.79 PRESS = 0.0 Etot = 2.8140 EKtot = 2.8126 EPtot = 0.0014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1715 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1729 EAMBER (non-restraint) = -0.1715 ------------------------------------------------------------------------------ NSTEP = 3138 TIME(PS) = 3.138 TEMP(K) = 475.33 PRESS = 0.0 Etot = 2.8337 EKtot = 2.8337 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1717 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1717 EAMBER (non-restraint) = -0.1717 ------------------------------------------------------------------------------ NSTEP = 3139 TIME(PS) = 3.139 TEMP(K) = 462.19 PRESS = 0.0 Etot = 2.7540 EKtot = 2.7554 EPtot = -0.0013 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1706 EAMBER (non-restraint) = -0.1719 ------------------------------------------------------------------------------ NSTEP = 3140 TIME(PS) = 3.140 TEMP(K) = 446.39 PRESS = 0.0 Etot = 2.6585 EKtot = 2.6612 EPtot = -0.0027 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1721 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1694 EAMBER (non-restraint) = -0.1721 ------------------------------------------------------------------------------ NSTEP = 3141 TIME(PS) = 3.141 TEMP(K) = 423.68 PRESS = 0.0 Etot = 2.5218 EKtot = 2.5258 EPtot = -0.0040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1723 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1683 EAMBER (non-restraint) = -0.1723 ------------------------------------------------------------------------------ NSTEP = 3142 TIME(PS) = 3.142 TEMP(K) = 409.70 PRESS = 0.0 Etot = 2.4373 EKtot = 2.4425 EPtot = -0.0052 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1725 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1673 EAMBER (non-restraint) = -0.1725 ------------------------------------------------------------------------------ NSTEP = 3143 TIME(PS) = 3.143 TEMP(K) = 415.24 PRESS = 0.0 Etot = 2.4691 EKtot = 2.4755 EPtot = -0.0064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1663 EAMBER (non-restraint) = -0.1727 ------------------------------------------------------------------------------ NSTEP = 3144 TIME(PS) = 3.144 TEMP(K) = 413.81 PRESS = 0.0 Etot = 2.4593 EKtot = 2.4670 EPtot = -0.0076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1728 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1652 EAMBER (non-restraint) = -0.1728 ------------------------------------------------------------------------------ NSTEP = 3145 TIME(PS) = 3.145 TEMP(K) = 414.68 PRESS = 0.0 Etot = 2.4633 EKtot = 2.4721 EPtot = -0.0088 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1730 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1642 EAMBER (non-restraint) = -0.1730 ------------------------------------------------------------------------------ NSTEP = 3146 TIME(PS) = 3.146 TEMP(K) = 432.07 PRESS = 0.0 Etot = 2.5658 EKtot = 2.5758 EPtot = -0.0101 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1732 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1631 EAMBER (non-restraint) = -0.1732 ------------------------------------------------------------------------------ NSTEP = 3147 TIME(PS) = 3.147 TEMP(K) = 432.45 PRESS = 0.0 Etot = 2.5667 EKtot = 2.5781 EPtot = -0.0114 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1734 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1620 EAMBER (non-restraint) = -0.1734 ------------------------------------------------------------------------------ NSTEP = 3148 TIME(PS) = 3.148 TEMP(K) = 436.02 PRESS = 0.0 Etot = 2.5866 EKtot = 2.5994 EPtot = -0.0127 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1736 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1608 EAMBER (non-restraint) = -0.1736 ------------------------------------------------------------------------------ NSTEP = 3149 TIME(PS) = 3.149 TEMP(K) = 458.67 PRESS = 0.0 Etot = 2.7204 EKtot = 2.7344 EPtot = -0.0140 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1738 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1597 EAMBER (non-restraint) = -0.1738 ------------------------------------------------------------------------------ NSTEP = 3150 TIME(PS) = 3.150 TEMP(K) = 491.18 PRESS = 0.0 Etot = 2.9129 EKtot = 2.9282 EPtot = -0.0153 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1739 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1587 EAMBER (non-restraint) = -0.1739 ------------------------------------------------------------------------------ NSTEP = 3151 TIME(PS) = 3.151 TEMP(K) = 515.27 PRESS = 0.0 Etot = 3.0553 EKtot = 3.0718 EPtot = -0.0165 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1741 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1576 EAMBER (non-restraint) = -0.1741 ------------------------------------------------------------------------------ NSTEP = 3152 TIME(PS) = 3.152 TEMP(K) = 527.80 PRESS = 0.0 Etot = 3.1287 EKtot = 3.1465 EPtot = -0.0178 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1565 EAMBER (non-restraint) = -0.1743 ------------------------------------------------------------------------------ NSTEP = 3153 TIME(PS) = 3.153 TEMP(K) = 526.68 PRESS = 0.0 Etot = 3.1207 EKtot = 3.1398 EPtot = -0.0191 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1746 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1554 EAMBER (non-restraint) = -0.1746 ------------------------------------------------------------------------------ NSTEP = 3154 TIME(PS) = 3.154 TEMP(K) = 527.34 PRESS = 0.0 Etot = 3.1234 EKtot = 3.1438 EPtot = -0.0204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1748 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1544 EAMBER (non-restraint) = -0.1748 ------------------------------------------------------------------------------ NSTEP = 3155 TIME(PS) = 3.155 TEMP(K) = 540.27 PRESS = 0.0 Etot = 3.1993 EKtot = 3.2209 EPtot = -0.0216 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1750 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1534 EAMBER (non-restraint) = -0.1750 ------------------------------------------------------------------------------ NSTEP = 3156 TIME(PS) = 3.156 TEMP(K) = 537.89 PRESS = 0.0 Etot = 3.1839 EKtot = 3.2067 EPtot = -0.0228 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1752 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1525 EAMBER (non-restraint) = -0.1752 ------------------------------------------------------------------------------ NSTEP = 3157 TIME(PS) = 3.157 TEMP(K) = 538.75 PRESS = 0.0 Etot = 3.1879 EKtot = 3.2118 EPtot = -0.0239 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1516 EAMBER (non-restraint) = -0.1754 ------------------------------------------------------------------------------ NSTEP = 3158 TIME(PS) = 3.158 TEMP(K) = 534.36 PRESS = 0.0 Etot = 3.1607 EKtot = 3.1856 EPtot = -0.0249 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1756 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1507 EAMBER (non-restraint) = -0.1756 ------------------------------------------------------------------------------ NSTEP = 3159 TIME(PS) = 3.159 TEMP(K) = 514.48 PRESS = 0.0 Etot = 3.0411 EKtot = 3.0671 EPtot = -0.0260 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1758 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1499 EAMBER (non-restraint) = -0.1758 ------------------------------------------------------------------------------ NSTEP = 3160 TIME(PS) = 3.160 TEMP(K) = 508.71 PRESS = 0.0 Etot = 3.0056 EKtot = 3.0327 EPtot = -0.0271 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1761 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1490 EAMBER (non-restraint) = -0.1761 ------------------------------------------------------------------------------ NSTEP = 3161 TIME(PS) = 3.161 TEMP(K) = 520.23 PRESS = 0.0 Etot = 3.0731 EKtot = 3.1014 EPtot = -0.0282 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1763 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1480 EAMBER (non-restraint) = -0.1763 ------------------------------------------------------------------------------ NSTEP = 3162 TIME(PS) = 3.162 TEMP(K) = 518.01 PRESS = 0.0 Etot = 3.0587 EKtot = 3.0881 EPtot = -0.0294 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1765 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1471 EAMBER (non-restraint) = -0.1765 ------------------------------------------------------------------------------ NSTEP = 3163 TIME(PS) = 3.163 TEMP(K) = 517.79 PRESS = 0.0 Etot = 3.0562 EKtot = 3.0869 EPtot = -0.0306 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1767 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1461 EAMBER (non-restraint) = -0.1767 ------------------------------------------------------------------------------ NSTEP = 3164 TIME(PS) = 3.164 TEMP(K) = 535.28 PRESS = 0.0 Etot = 3.1593 EKtot = 3.1911 EPtot = -0.0318 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1770 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1452 EAMBER (non-restraint) = -0.1770 ------------------------------------------------------------------------------ NSTEP = 3165 TIME(PS) = 3.165 TEMP(K) = 549.79 PRESS = 0.0 Etot = 3.2446 EKtot = 3.2776 EPtot = -0.0331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1772 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1442 EAMBER (non-restraint) = -0.1772 ------------------------------------------------------------------------------ NSTEP = 3166 TIME(PS) = 3.166 TEMP(K) = 565.30 PRESS = 0.0 Etot = 3.3358 EKtot = 3.3701 EPtot = -0.0343 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1775 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1431 EAMBER (non-restraint) = -0.1775 ------------------------------------------------------------------------------ NSTEP = 3167 TIME(PS) = 3.167 TEMP(K) = 576.70 PRESS = 0.0 Etot = 3.4024 EKtot = 3.4380 EPtot = -0.0356 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1777 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1421 EAMBER (non-restraint) = -0.1777 ------------------------------------------------------------------------------ NSTEP = 3168 TIME(PS) = 3.168 TEMP(K) = 581.81 PRESS = 0.0 Etot = 3.4316 EKtot = 3.4685 EPtot = -0.0369 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1780 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1411 EAMBER (non-restraint) = -0.1780 ------------------------------------------------------------------------------ NSTEP = 3169 TIME(PS) = 3.169 TEMP(K) = 572.83 PRESS = 0.0 Etot = 3.3767 EKtot = 3.4149 EPtot = -0.0383 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1783 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1400 EAMBER (non-restraint) = -0.1783 ------------------------------------------------------------------------------ NSTEP = 3170 TIME(PS) = 3.170 TEMP(K) = 572.59 PRESS = 0.0 Etot = 3.3739 EKtot = 3.4135 EPtot = -0.0396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1786 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1389 EAMBER (non-restraint) = -0.1786 ------------------------------------------------------------------------------ NSTEP = 3171 TIME(PS) = 3.171 TEMP(K) = 594.85 PRESS = 0.0 Etot = 3.5052 EKtot = 3.5463 EPtot = -0.0410 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1789 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1378 EAMBER (non-restraint) = -0.1789 ------------------------------------------------------------------------------ NSTEP = 3172 TIME(PS) = 3.172 TEMP(K) = 611.20 PRESS = 0.0 Etot = 3.6013 EKtot = 3.6437 EPtot = -0.0424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1791 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1368 EAMBER (non-restraint) = -0.1791 ------------------------------------------------------------------------------ NSTEP = 3173 TIME(PS) = 3.173 TEMP(K) = 616.70 PRESS = 0.0 Etot = 3.6328 EKtot = 3.6765 EPtot = -0.0437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1357 EAMBER (non-restraint) = -0.1794 ------------------------------------------------------------------------------ NSTEP = 3174 TIME(PS) = 3.174 TEMP(K) = 609.40 PRESS = 0.0 Etot = 3.5879 EKtot = 3.6330 EPtot = -0.0450 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1797 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1347 EAMBER (non-restraint) = -0.1797 ------------------------------------------------------------------------------ NSTEP = 3175 TIME(PS) = 3.175 TEMP(K) = 611.65 PRESS = 0.0 Etot = 3.6000 EKtot = 3.6464 EPtot = -0.0464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1800 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1336 EAMBER (non-restraint) = -0.1800 ------------------------------------------------------------------------------ NSTEP = 3176 TIME(PS) = 3.176 TEMP(K) = 630.63 PRESS = 0.0 Etot = 3.7117 EKtot = 3.7596 EPtot = -0.0478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1803 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1325 EAMBER (non-restraint) = -0.1803 ------------------------------------------------------------------------------ NSTEP = 3177 TIME(PS) = 3.177 TEMP(K) = 628.64 PRESS = 0.0 Etot = 3.6985 EKtot = 3.7477 EPtot = -0.0492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1806 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1314 EAMBER (non-restraint) = -0.1806 ------------------------------------------------------------------------------ NSTEP = 3178 TIME(PS) = 3.178 TEMP(K) = 609.82 PRESS = 0.0 Etot = 3.5850 EKtot = 3.6355 EPtot = -0.0505 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1304 EAMBER (non-restraint) = -0.1809 ------------------------------------------------------------------------------ NSTEP = 3179 TIME(PS) = 3.179 TEMP(K) = 603.84 PRESS = 0.0 Etot = 3.5480 EKtot = 3.5998 EPtot = -0.0518 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1294 EAMBER (non-restraint) = -0.1812 ------------------------------------------------------------------------------ NSTEP = 3180 TIME(PS) = 3.180 TEMP(K) = 608.86 PRESS = 0.0 Etot = 3.5767 EKtot = 3.6298 EPtot = -0.0531 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1284 EAMBER (non-restraint) = -0.1815 ------------------------------------------------------------------------------ NSTEP = 3181 TIME(PS) = 3.181 TEMP(K) = 603.55 PRESS = 0.0 Etot = 3.5437 EKtot = 3.5981 EPtot = -0.0544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1818 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1274 EAMBER (non-restraint) = -0.1818 ------------------------------------------------------------------------------ NSTEP = 3182 TIME(PS) = 3.182 TEMP(K) = 603.68 PRESS = 0.0 Etot = 3.5431 EKtot = 3.5989 EPtot = -0.0558 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1821 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1263 EAMBER (non-restraint) = -0.1821 ------------------------------------------------------------------------------ NSTEP = 3183 TIME(PS) = 3.183 TEMP(K) = 611.65 PRESS = 0.0 Etot = 3.5893 EKtot = 3.6464 EPtot = -0.0571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1824 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1253 EAMBER (non-restraint) = -0.1824 ------------------------------------------------------------------------------ NSTEP = 3184 TIME(PS) = 3.184 TEMP(K) = 614.72 PRESS = 0.0 Etot = 3.6063 EKtot = 3.6647 EPtot = -0.0584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1827 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1243 EAMBER (non-restraint) = -0.1827 ------------------------------------------------------------------------------ NSTEP = 3185 TIME(PS) = 3.185 TEMP(K) = 621.30 PRESS = 0.0 Etot = 3.6442 EKtot = 3.7039 EPtot = -0.0597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1831 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1234 EAMBER (non-restraint) = -0.1831 ------------------------------------------------------------------------------ NSTEP = 3186 TIME(PS) = 3.186 TEMP(K) = 618.75 PRESS = 0.0 Etot = 3.6278 EKtot = 3.6887 EPtot = -0.0609 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1834 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1224 EAMBER (non-restraint) = -0.1834 ------------------------------------------------------------------------------ NSTEP = 3187 TIME(PS) = 3.187 TEMP(K) = 607.33 PRESS = 0.0 Etot = 3.5585 EKtot = 3.6206 EPtot = -0.0621 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1837 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1216 EAMBER (non-restraint) = -0.1837 ------------------------------------------------------------------------------ NSTEP = 3188 TIME(PS) = 3.188 TEMP(K) = 607.96 PRESS = 0.0 Etot = 3.5611 EKtot = 3.6244 EPtot = -0.0633 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1840 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1207 EAMBER (non-restraint) = -0.1840 ------------------------------------------------------------------------------ NSTEP = 3189 TIME(PS) = 3.189 TEMP(K) = 618.99 PRESS = 0.0 Etot = 3.6257 EKtot = 3.6902 EPtot = -0.0645 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1843 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1199 EAMBER (non-restraint) = -0.1843 ------------------------------------------------------------------------------ NSTEP = 3190 TIME(PS) = 3.190 TEMP(K) = 639.93 PRESS = 0.0 Etot = 3.7494 EKtot = 3.8150 EPtot = -0.0656 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1846 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1190 EAMBER (non-restraint) = -0.1846 ------------------------------------------------------------------------------ NSTEP = 3191 TIME(PS) = 3.191 TEMP(K) = 653.45 PRESS = 0.0 Etot = 3.8289 EKtot = 3.8956 EPtot = -0.0667 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1850 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1183 EAMBER (non-restraint) = -0.1850 ------------------------------------------------------------------------------ NSTEP = 3192 TIME(PS) = 3.192 TEMP(K) = 659.57 PRESS = 0.0 Etot = 3.8643 EKtot = 3.9321 EPtot = -0.0677 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1853 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1175 EAMBER (non-restraint) = -0.1853 ------------------------------------------------------------------------------ NSTEP = 3193 TIME(PS) = 3.193 TEMP(K) = 669.54 PRESS = 0.0 Etot = 3.9227 EKtot = 3.9915 EPtot = -0.0688 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1856 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1168 EAMBER (non-restraint) = -0.1856 ------------------------------------------------------------------------------ NSTEP = 3194 TIME(PS) = 3.194 TEMP(K) = 654.83 PRESS = 0.0 Etot = 3.8339 EKtot = 3.9038 EPtot = -0.0699 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1860 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1160 EAMBER (non-restraint) = -0.1860 ------------------------------------------------------------------------------ NSTEP = 3195 TIME(PS) = 3.195 TEMP(K) = 640.83 PRESS = 0.0 Etot = 3.7493 EKtot = 3.8204 EPtot = -0.0710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1863 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1153 EAMBER (non-restraint) = -0.1863 ------------------------------------------------------------------------------ NSTEP = 3196 TIME(PS) = 3.196 TEMP(K) = 641.05 PRESS = 0.0 Etot = 3.7495 EKtot = 3.8217 EPtot = -0.0722 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1867 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1145 EAMBER (non-restraint) = -0.1867 ------------------------------------------------------------------------------ NSTEP = 3197 TIME(PS) = 3.197 TEMP(K) = 649.42 PRESS = 0.0 Etot = 3.7983 EKtot = 3.8715 EPtot = -0.0732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1870 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1138 EAMBER (non-restraint) = -0.1870 ------------------------------------------------------------------------------ NSTEP = 3198 TIME(PS) = 3.198 TEMP(K) = 656.10 PRESS = 0.0 Etot = 3.8371 EKtot = 3.9114 EPtot = -0.0743 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1874 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1131 EAMBER (non-restraint) = -0.1874 ------------------------------------------------------------------------------ NSTEP = 3199 TIME(PS) = 3.199 TEMP(K) = 655.40 PRESS = 0.0 Etot = 3.8319 EKtot = 3.9072 EPtot = -0.0753 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1877 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1124 EAMBER (non-restraint) = -0.1877 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) = 646.77 PRESS = 0.0 Etot = 3.7794 EKtot = 3.8557 EPtot = -0.0763 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1881 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1118 EAMBER (non-restraint) = -0.1881 ------------------------------------------------------------------------------ NSTEP = 3201 TIME(PS) = 3.201 TEMP(K) = 631.05 PRESS = 0.0 Etot = 3.6848 EKtot = 3.7620 EPtot = -0.0773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1884 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1112 EAMBER (non-restraint) = -0.1884 ------------------------------------------------------------------------------ NSTEP = 3202 TIME(PS) = 3.202 TEMP(K) = 621.58 PRESS = 0.0 Etot = 3.6274 EKtot = 3.7056 EPtot = -0.0782 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1888 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1106 EAMBER (non-restraint) = -0.1888 ------------------------------------------------------------------------------ NSTEP = 3203 TIME(PS) = 3.203 TEMP(K) = 618.47 PRESS = 0.0 Etot = 3.6079 EKtot = 3.6871 EPtot = -0.0791 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1891 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1100 EAMBER (non-restraint) = -0.1891 ------------------------------------------------------------------------------ NSTEP = 3204 TIME(PS) = 3.204 TEMP(K) = 627.20 PRESS = 0.0 Etot = 3.6591 EKtot = 3.7391 EPtot = -0.0800 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1895 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1094 EAMBER (non-restraint) = -0.1895 ------------------------------------------------------------------------------ NSTEP = 3205 TIME(PS) = 3.205 TEMP(K) = 619.33 PRESS = 0.0 Etot = 3.6112 EKtot = 3.6922 EPtot = -0.0810 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1898 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1089 EAMBER (non-restraint) = -0.1898 ------------------------------------------------------------------------------ NSTEP = 3206 TIME(PS) = 3.206 TEMP(K) = 612.45 PRESS = 0.0 Etot = 3.5693 EKtot = 3.6512 EPtot = -0.0818 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1902 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1083 EAMBER (non-restraint) = -0.1902 ------------------------------------------------------------------------------ NSTEP = 3207 TIME(PS) = 3.207 TEMP(K) = 612.87 PRESS = 0.0 Etot = 3.5709 EKtot = 3.6537 EPtot = -0.0827 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1905 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1078 EAMBER (non-restraint) = -0.1905 ------------------------------------------------------------------------------ NSTEP = 3208 TIME(PS) = 3.208 TEMP(K) = 601.56 PRESS = 0.0 Etot = 3.5026 EKtot = 3.5862 EPtot = -0.0836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1909 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1073 EAMBER (non-restraint) = -0.1909 ------------------------------------------------------------------------------ NSTEP = 3209 TIME(PS) = 3.209 TEMP(K) = 596.62 PRESS = 0.0 Etot = 3.4724 EKtot = 3.5568 EPtot = -0.0844 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1913 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1068 EAMBER (non-restraint) = -0.1913 ------------------------------------------------------------------------------ NSTEP = 3210 TIME(PS) = 3.210 TEMP(K) = 600.47 PRESS = 0.0 Etot = 3.4945 EKtot = 3.5797 EPtot = -0.0852 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1916 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1064 EAMBER (non-restraint) = -0.1916 ------------------------------------------------------------------------------ NSTEP = 3211 TIME(PS) = 3.211 TEMP(K) = 619.44 PRESS = 0.0 Etot = 3.6068 EKtot = 3.6929 EPtot = -0.0861 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1920 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1059 EAMBER (non-restraint) = -0.1920 ------------------------------------------------------------------------------ NSTEP = 3212 TIME(PS) = 3.212 TEMP(K) = 610.99 PRESS = 0.0 Etot = 3.5556 EKtot = 3.6425 EPtot = -0.0869 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1924 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1055 EAMBER (non-restraint) = -0.1924 ------------------------------------------------------------------------------ NSTEP = 3213 TIME(PS) = 3.213 TEMP(K) = 581.69 PRESS = 0.0 Etot = 3.3801 EKtot = 3.4678 EPtot = -0.0877 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1928 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1051 EAMBER (non-restraint) = -0.1928 ------------------------------------------------------------------------------ NSTEP = 3214 TIME(PS) = 3.214 TEMP(K) = 570.08 PRESS = 0.0 Etot = 3.3101 EKtot = 3.3986 EPtot = -0.0885 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1047 EAMBER (non-restraint) = -0.1931 ------------------------------------------------------------------------------ NSTEP = 3215 TIME(PS) = 3.215 TEMP(K) = 555.37 PRESS = 0.0 Etot = 3.2216 EKtot = 3.3109 EPtot = -0.0892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1935 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1042 EAMBER (non-restraint) = -0.1935 ------------------------------------------------------------------------------ NSTEP = 3216 TIME(PS) = 3.216 TEMP(K) = 553.37 PRESS = 0.0 Etot = 3.2090 EKtot = 3.2990 EPtot = -0.0900 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1939 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1039 EAMBER (non-restraint) = -0.1939 ------------------------------------------------------------------------------ NSTEP = 3217 TIME(PS) = 3.217 TEMP(K) = 562.98 PRESS = 0.0 Etot = 3.2655 EKtot = 3.3562 EPtot = -0.0907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1942 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1035 EAMBER (non-restraint) = -0.1942 ------------------------------------------------------------------------------ NSTEP = 3218 TIME(PS) = 3.218 TEMP(K) = 568.12 PRESS = 0.0 Etot = 3.2956 EKtot = 3.3869 EPtot = -0.0913 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1945 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1033 EAMBER (non-restraint) = -0.1945 ------------------------------------------------------------------------------ NSTEP = 3219 TIME(PS) = 3.219 TEMP(K) = 572.42 PRESS = 0.0 Etot = 3.3206 EKtot = 3.4125 EPtot = -0.0919 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1949 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1030 EAMBER (non-restraint) = -0.1949 ------------------------------------------------------------------------------ NSTEP = 3220 TIME(PS) = 3.220 TEMP(K) = 584.99 PRESS = 0.0 Etot = 3.3951 EKtot = 3.4874 EPtot = -0.0924 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1952 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1028 EAMBER (non-restraint) = -0.1952 ------------------------------------------------------------------------------ NSTEP = 3221 TIME(PS) = 3.221 TEMP(K) = 604.14 PRESS = 0.0 Etot = 3.5087 EKtot = 3.6016 EPtot = -0.0929 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1955 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1026 EAMBER (non-restraint) = -0.1955 ------------------------------------------------------------------------------ NSTEP = 3222 TIME(PS) = 3.222 TEMP(K) = 615.85 PRESS = 0.0 Etot = 3.5779 EKtot = 3.6714 EPtot = -0.0935 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1958 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1023 EAMBER (non-restraint) = -0.1958 ------------------------------------------------------------------------------ NSTEP = 3223 TIME(PS) = 3.223 TEMP(K) = 612.72 PRESS = 0.0 Etot = 3.5588 EKtot = 3.6527 EPtot = -0.0940 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1961 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1021 EAMBER (non-restraint) = -0.1961 ------------------------------------------------------------------------------ NSTEP = 3224 TIME(PS) = 3.224 TEMP(K) = 597.63 PRESS = 0.0 Etot = 3.4683 EKtot = 3.5628 EPtot = -0.0945 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1964 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1019 EAMBER (non-restraint) = -0.1964 ------------------------------------------------------------------------------ NSTEP = 3225 TIME(PS) = 3.225 TEMP(K) = 592.85 PRESS = 0.0 Etot = 3.4393 EKtot = 3.5343 EPtot = -0.0951 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1017 EAMBER (non-restraint) = -0.1967 ------------------------------------------------------------------------------ NSTEP = 3226 TIME(PS) = 3.226 TEMP(K) = 616.17 PRESS = 0.0 Etot = 3.5778 EKtot = 3.6733 EPtot = -0.0955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1970 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1015 EAMBER (non-restraint) = -0.1970 ------------------------------------------------------------------------------ NSTEP = 3227 TIME(PS) = 3.227 TEMP(K) = 634.36 PRESS = 0.0 Etot = 3.6858 EKtot = 3.7818 EPtot = -0.0960 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1013 EAMBER (non-restraint) = -0.1973 ------------------------------------------------------------------------------ NSTEP = 3228 TIME(PS) = 3.228 TEMP(K) = 628.69 PRESS = 0.0 Etot = 3.6516 EKtot = 3.7480 EPtot = -0.0964 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1976 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1012 EAMBER (non-restraint) = -0.1976 ------------------------------------------------------------------------------ NSTEP = 3229 TIME(PS) = 3.229 TEMP(K) = 625.12 PRESS = 0.0 Etot = 3.6300 EKtot = 3.7267 EPtot = -0.0968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1011 EAMBER (non-restraint) = -0.1979 ------------------------------------------------------------------------------ NSTEP = 3230 TIME(PS) = 3.230 TEMP(K) = 622.81 PRESS = 0.0 Etot = 3.6158 EKtot = 3.7129 EPtot = -0.0972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1981 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1010 EAMBER (non-restraint) = -0.1981 ------------------------------------------------------------------------------ NSTEP = 3231 TIME(PS) = 3.231 TEMP(K) = 637.43 PRESS = 0.0 Etot = 3.7025 EKtot = 3.8001 EPtot = -0.0975 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1984 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1008 EAMBER (non-restraint) = -0.1984 ------------------------------------------------------------------------------ NSTEP = 3232 TIME(PS) = 3.232 TEMP(K) = 646.89 PRESS = 0.0 Etot = 3.7585 EKtot = 3.8565 EPtot = -0.0980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1007 EAMBER (non-restraint) = -0.1987 ------------------------------------------------------------------------------ NSTEP = 3233 TIME(PS) = 3.233 TEMP(K) = 644.66 PRESS = 0.0 Etot = 3.7449 EKtot = 3.8432 EPtot = -0.0983 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1007 EAMBER (non-restraint) = -0.1989 ------------------------------------------------------------------------------ NSTEP = 3234 TIME(PS) = 3.234 TEMP(K) = 653.07 PRESS = 0.0 Etot = 3.7947 EKtot = 3.8933 EPtot = -0.0985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1006 EAMBER (non-restraint) = -0.1992 ------------------------------------------------------------------------------ NSTEP = 3235 TIME(PS) = 3.235 TEMP(K) = 657.87 PRESS = 0.0 Etot = 3.8231 EKtot = 3.9220 EPtot = -0.0989 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1006 EAMBER (non-restraint) = -0.1994 ------------------------------------------------------------------------------ NSTEP = 3236 TIME(PS) = 3.236 TEMP(K) = 644.32 PRESS = 0.0 Etot = 3.7420 EKtot = 3.8412 EPtot = -0.0992 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1005 EAMBER (non-restraint) = -0.1997 ------------------------------------------------------------------------------ NSTEP = 3237 TIME(PS) = 3.237 TEMP(K) = 617.07 PRESS = 0.0 Etot = 3.5792 EKtot = 3.6787 EPtot = -0.0995 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1004 EAMBER (non-restraint) = -0.1999 ------------------------------------------------------------------------------ NSTEP = 3238 TIME(PS) = 3.238 TEMP(K) = 599.04 PRESS = 0.0 Etot = 3.4715 EKtot = 3.5713 EPtot = -0.0997 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2002 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1004 EAMBER (non-restraint) = -0.2002 ------------------------------------------------------------------------------ NSTEP = 3239 TIME(PS) = 3.239 TEMP(K) = 595.67 PRESS = 0.0 Etot = 3.4512 EKtot = 3.5512 EPtot = -0.1000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2004 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1005 EAMBER (non-restraint) = -0.2004 ------------------------------------------------------------------------------ NSTEP = 3240 TIME(PS) = 3.240 TEMP(K) = 589.07 PRESS = 0.0 Etot = 3.4116 EKtot = 3.5118 EPtot = -0.1002 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2007 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1005 EAMBER (non-restraint) = -0.2007 ------------------------------------------------------------------------------ NSTEP = 3241 TIME(PS) = 3.241 TEMP(K) = 576.65 PRESS = 0.0 Etot = 3.3374 EKtot = 3.4378 EPtot = -0.1004 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2010 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1006 EAMBER (non-restraint) = -0.2010 ------------------------------------------------------------------------------ NSTEP = 3242 TIME(PS) = 3.242 TEMP(K) = 578.19 PRESS = 0.0 Etot = 3.3463 EKtot = 3.4469 EPtot = -0.1006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2012 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1007 EAMBER (non-restraint) = -0.2012 ------------------------------------------------------------------------------ NSTEP = 3243 TIME(PS) = 3.243 TEMP(K) = 586.80 PRESS = 0.0 Etot = 3.3975 EKtot = 3.4982 EPtot = -0.1007 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2015 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1008 EAMBER (non-restraint) = -0.2015 ------------------------------------------------------------------------------ NSTEP = 3244 TIME(PS) = 3.244 TEMP(K) = 596.68 PRESS = 0.0 Etot = 3.4564 EKtot = 3.5572 EPtot = -0.1008 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2018 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1010 EAMBER (non-restraint) = -0.2018 ------------------------------------------------------------------------------ NSTEP = 3245 TIME(PS) = 3.245 TEMP(K) = 595.72 PRESS = 0.0 Etot = 3.4506 EKtot = 3.5514 EPtot = -0.1009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2020 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1011 EAMBER (non-restraint) = -0.2020 ------------------------------------------------------------------------------ NSTEP = 3246 TIME(PS) = 3.246 TEMP(K) = 609.34 PRESS = 0.0 Etot = 3.5317 EKtot = 3.6326 EPtot = -0.1009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2022 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1013 EAMBER (non-restraint) = -0.2022 ------------------------------------------------------------------------------ NSTEP = 3247 TIME(PS) = 3.247 TEMP(K) = 634.38 PRESS = 0.0 Etot = 3.6809 EKtot = 3.7819 EPtot = -0.1009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2025 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1015 EAMBER (non-restraint) = -0.2025 ------------------------------------------------------------------------------ NSTEP = 3248 TIME(PS) = 3.248 TEMP(K) = 648.78 PRESS = 0.0 Etot = 3.7669 EKtot = 3.8678 EPtot = -0.1009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2027 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1018 EAMBER (non-restraint) = -0.2027 ------------------------------------------------------------------------------ NSTEP = 3249 TIME(PS) = 3.249 TEMP(K) = 657.76 PRESS = 0.0 Etot = 3.8204 EKtot = 3.9213 EPtot = -0.1008 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2029 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1021 EAMBER (non-restraint) = -0.2029 ------------------------------------------------------------------------------ NSTEP = 3250 TIME(PS) = 3.250 TEMP(K) = 659.72 PRESS = 0.0 Etot = 3.8323 EKtot = 3.9330 EPtot = -0.1006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2032 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1025 EAMBER (non-restraint) = -0.2032 ------------------------------------------------------------------------------ NSTEP = 3251 TIME(PS) = 3.251 TEMP(K) = 665.90 PRESS = 0.0 Etot = 3.8694 EKtot = 3.9698 EPtot = -0.1004 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2034 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1029 EAMBER (non-restraint) = -0.2034 ------------------------------------------------------------------------------ NSTEP = 3252 TIME(PS) = 3.252 TEMP(K) = 669.58 PRESS = 0.0 Etot = 3.8916 EKtot = 3.9918 EPtot = -0.1002 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2036 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1034 EAMBER (non-restraint) = -0.2036 ------------------------------------------------------------------------------ NSTEP = 3253 TIME(PS) = 3.253 TEMP(K) = 664.42 PRESS = 0.0 Etot = 3.8611 EKtot = 3.9610 EPtot = -0.0998 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2037 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1039 EAMBER (non-restraint) = -0.2037 ------------------------------------------------------------------------------ NSTEP = 3254 TIME(PS) = 3.254 TEMP(K) = 669.22 PRESS = 0.0 Etot = 3.8902 EKtot = 3.9896 EPtot = -0.0994 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2039 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1045 EAMBER (non-restraint) = -0.2039 ------------------------------------------------------------------------------ NSTEP = 3255 TIME(PS) = 3.255 TEMP(K) = 680.08 PRESS = 0.0 Etot = 3.9554 EKtot = 4.0543 EPtot = -0.0989 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2041 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1052 EAMBER (non-restraint) = -0.2041 ------------------------------------------------------------------------------ NSTEP = 3256 TIME(PS) = 3.256 TEMP(K) = 672.08 PRESS = 0.0 Etot = 3.9082 EKtot = 4.0067 EPtot = -0.0985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2043 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1057 EAMBER (non-restraint) = -0.2043 ------------------------------------------------------------------------------ NSTEP = 3257 TIME(PS) = 3.257 TEMP(K) = 651.60 PRESS = 0.0 Etot = 3.7864 EKtot = 3.8845 EPtot = -0.0981 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2045 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1063 EAMBER (non-restraint) = -0.2045 ------------------------------------------------------------------------------ NSTEP = 3258 TIME(PS) = 3.258 TEMP(K) = 625.77 PRESS = 0.0 Etot = 3.6329 EKtot = 3.7306 EPtot = -0.0977 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2046 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1069 EAMBER (non-restraint) = -0.2046 ------------------------------------------------------------------------------ NSTEP = 3259 TIME(PS) = 3.259 TEMP(K) = 636.82 PRESS = 0.0 Etot = 3.6993 EKtot = 3.7965 EPtot = -0.0972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2048 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1076 EAMBER (non-restraint) = -0.2048 ------------------------------------------------------------------------------ NSTEP = 3260 TIME(PS) = 3.260 TEMP(K) = 672.24 PRESS = 0.0 Etot = 3.9109 EKtot = 4.0076 EPtot = -0.0967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2049 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1082 EAMBER (non-restraint) = -0.2049 ------------------------------------------------------------------------------ NSTEP = 3261 TIME(PS) = 3.261 TEMP(K) = 702.03 PRESS = 0.0 Etot = 4.0889 EKtot = 4.1852 EPtot = -0.0962 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2051 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1088 EAMBER (non-restraint) = -0.2051 ------------------------------------------------------------------------------ NSTEP = 3262 TIME(PS) = 3.262 TEMP(K) = 712.91 PRESS = 0.0 Etot = 4.1544 EKtot = 4.2501 EPtot = -0.0956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2052 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1096 EAMBER (non-restraint) = -0.2052 ------------------------------------------------------------------------------ NSTEP = 3263 TIME(PS) = 3.263 TEMP(K) = 711.46 PRESS = 0.0 Etot = 4.1465 EKtot = 4.2414 EPtot = -0.0949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2053 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1104 EAMBER (non-restraint) = -0.2053 ------------------------------------------------------------------------------ NSTEP = 3264 TIME(PS) = 3.264 TEMP(K) = 718.82 PRESS = 0.0 Etot = 4.1911 EKtot = 4.2853 EPtot = -0.0942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2055 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1113 EAMBER (non-restraint) = -0.2055 ------------------------------------------------------------------------------ NSTEP = 3265 TIME(PS) = 3.265 TEMP(K) = 731.62 PRESS = 0.0 Etot = 4.2681 EKtot = 4.3616 EPtot = -0.0935 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2056 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1121 EAMBER (non-restraint) = -0.2056 ------------------------------------------------------------------------------ NSTEP = 3266 TIME(PS) = 3.266 TEMP(K) = 750.45 PRESS = 0.0 Etot = 4.3811 EKtot = 4.4738 EPtot = -0.0927 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2057 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1130 EAMBER (non-restraint) = -0.2057 ------------------------------------------------------------------------------ NSTEP = 3267 TIME(PS) = 3.267 TEMP(K) = 755.58 PRESS = 0.0 Etot = 4.4124 EKtot = 4.5044 EPtot = -0.0920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2058 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1138 EAMBER (non-restraint) = -0.2058 ------------------------------------------------------------------------------ NSTEP = 3268 TIME(PS) = 3.268 TEMP(K) = 740.95 PRESS = 0.0 Etot = 4.3261 EKtot = 4.4172 EPtot = -0.0912 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2060 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1148 EAMBER (non-restraint) = -0.2060 ------------------------------------------------------------------------------ NSTEP = 3269 TIME(PS) = 3.269 TEMP(K) = 713.78 PRESS = 0.0 Etot = 4.1649 EKtot = 4.2552 EPtot = -0.0903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1158 EAMBER (non-restraint) = -0.2061 ------------------------------------------------------------------------------ NSTEP = 3270 TIME(PS) = 3.270 TEMP(K) = 697.29 PRESS = 0.0 Etot = 4.0675 EKtot = 4.1570 EPtot = -0.0895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1167 EAMBER (non-restraint) = -0.2062 ------------------------------------------------------------------------------ NSTEP = 3271 TIME(PS) = 3.271 TEMP(K) = 697.38 PRESS = 0.0 Etot = 4.0689 EKtot = 4.1575 EPtot = -0.0886 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2064 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1177 EAMBER (non-restraint) = -0.2064 ------------------------------------------------------------------------------ NSTEP = 3272 TIME(PS) = 3.272 TEMP(K) = 691.99 PRESS = 0.0 Etot = 4.0376 EKtot = 4.1253 EPtot = -0.0877 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1187 EAMBER (non-restraint) = -0.2065 ------------------------------------------------------------------------------ NSTEP = 3273 TIME(PS) = 3.273 TEMP(K) = 686.21 PRESS = 0.0 Etot = 4.0041 EKtot = 4.0909 EPtot = -0.0868 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1198 EAMBER (non-restraint) = -0.2066 ------------------------------------------------------------------------------ NSTEP = 3274 TIME(PS) = 3.274 TEMP(K) = 689.57 PRESS = 0.0 Etot = 4.0251 EKtot = 4.1109 EPtot = -0.0858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1209 EAMBER (non-restraint) = -0.2067 ------------------------------------------------------------------------------ NSTEP = 3275 TIME(PS) = 3.275 TEMP(K) = 708.03 PRESS = 0.0 Etot = 4.1363 EKtot = 4.2210 EPtot = -0.0847 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1220 EAMBER (non-restraint) = -0.2068 ------------------------------------------------------------------------------ NSTEP = 3276 TIME(PS) = 3.276 TEMP(K) = 724.78 PRESS = 0.0 Etot = 4.2372 EKtot = 4.3208 EPtot = -0.0836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1232 EAMBER (non-restraint) = -0.2069 ------------------------------------------------------------------------------ NSTEP = 3277 TIME(PS) = 3.277 TEMP(K) = 727.45 PRESS = 0.0 Etot = 4.2543 EKtot = 4.3367 EPtot = -0.0825 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2070 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1245 EAMBER (non-restraint) = -0.2070 ------------------------------------------------------------------------------ NSTEP = 3278 TIME(PS) = 3.278 TEMP(K) = 742.18 PRESS = 0.0 Etot = 4.3433 EKtot = 4.4246 EPtot = -0.0813 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2070 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1258 EAMBER (non-restraint) = -0.2070 ------------------------------------------------------------------------------ NSTEP = 3279 TIME(PS) = 3.279 TEMP(K) = 761.53 PRESS = 0.0 Etot = 4.4598 EKtot = 4.5399 EPtot = -0.0801 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1270 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3280 TIME(PS) = 3.280 TEMP(K) = 770.09 PRESS = 0.0 Etot = 4.5120 EKtot = 4.5910 EPtot = -0.0790 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1283 EAMBER (non-restraint) = -0.2072 ------------------------------------------------------------------------------ NSTEP = 3281 TIME(PS) = 3.281 TEMP(K) = 762.99 PRESS = 0.0 Etot = 4.4708 EKtot = 4.5486 EPtot = -0.0778 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2074 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1296 EAMBER (non-restraint) = -0.2074 ------------------------------------------------------------------------------ NSTEP = 3282 TIME(PS) = 3.282 TEMP(K) = 745.32 PRESS = 0.0 Etot = 4.3666 EKtot = 4.4433 EPtot = -0.0767 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1308 EAMBER (non-restraint) = -0.2075 ------------------------------------------------------------------------------ NSTEP = 3283 TIME(PS) = 3.283 TEMP(K) = 742.67 PRESS = 0.0 Etot = 4.3520 EKtot = 4.4275 EPtot = -0.0755 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1321 EAMBER (non-restraint) = -0.2076 ------------------------------------------------------------------------------ NSTEP = 3284 TIME(PS) = 3.284 TEMP(K) = 770.26 PRESS = 0.0 Etot = 4.5177 EKtot = 4.5919 EPtot = -0.0742 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1334 EAMBER (non-restraint) = -0.2077 ------------------------------------------------------------------------------ NSTEP = 3285 TIME(PS) = 3.285 TEMP(K) = 773.93 PRESS = 0.0 Etot = 4.5410 EKtot = 4.6139 EPtot = -0.0728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1349 EAMBER (non-restraint) = -0.2077 ------------------------------------------------------------------------------ NSTEP = 3286 TIME(PS) = 3.286 TEMP(K) = 751.86 PRESS = 0.0 Etot = 4.4109 EKtot = 4.4822 EPtot = -0.0713 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1364 EAMBER (non-restraint) = -0.2077 ------------------------------------------------------------------------------ NSTEP = 3287 TIME(PS) = 3.287 TEMP(K) = 721.75 PRESS = 0.0 Etot = 4.2330 EKtot = 4.3028 EPtot = -0.0698 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1380 EAMBER (non-restraint) = -0.2078 ------------------------------------------------------------------------------ NSTEP = 3288 TIME(PS) = 3.288 TEMP(K) = 688.91 PRESS = 0.0 Etot = 4.0386 EKtot = 4.1070 EPtot = -0.0684 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1395 EAMBER (non-restraint) = -0.2078 ------------------------------------------------------------------------------ NSTEP = 3289 TIME(PS) = 3.289 TEMP(K) = 668.27 PRESS = 0.0 Etot = 3.9171 EKtot = 3.9840 EPtot = -0.0669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1410 EAMBER (non-restraint) = -0.2079 ------------------------------------------------------------------------------ NSTEP = 3290 TIME(PS) = 3.290 TEMP(K) = 639.06 PRESS = 0.0 Etot = 3.7443 EKtot = 3.8098 EPtot = -0.0655 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1425 EAMBER (non-restraint) = -0.2079 ------------------------------------------------------------------------------ NSTEP = 3291 TIME(PS) = 3.291 TEMP(K) = 614.97 PRESS = 0.0 Etot = 3.6021 EKtot = 3.6662 EPtot = -0.0641 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2080 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1439 EAMBER (non-restraint) = -0.2080 ------------------------------------------------------------------------------ NSTEP = 3292 TIME(PS) = 3.292 TEMP(K) = 605.96 PRESS = 0.0 Etot = 3.5498 EKtot = 3.6125 EPtot = -0.0627 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2080 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1453 EAMBER (non-restraint) = -0.2080 ------------------------------------------------------------------------------ NSTEP = 3293 TIME(PS) = 3.293 TEMP(K) = 614.04 PRESS = 0.0 Etot = 3.5994 EKtot = 3.6606 EPtot = -0.0612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2081 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1468 EAMBER (non-restraint) = -0.2081 ------------------------------------------------------------------------------ NSTEP = 3294 TIME(PS) = 3.294 TEMP(K) = 628.30 PRESS = 0.0 Etot = 3.6859 EKtot = 3.7457 EPtot = -0.0597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2081 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1484 EAMBER (non-restraint) = -0.2081 ------------------------------------------------------------------------------ NSTEP = 3295 TIME(PS) = 3.295 TEMP(K) = 625.55 PRESS = 0.0 Etot = 3.6711 EKtot = 3.7293 EPtot = -0.0582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1500 EAMBER (non-restraint) = -0.2082 ------------------------------------------------------------------------------ NSTEP = 3296 TIME(PS) = 3.296 TEMP(K) = 614.32 PRESS = 0.0 Etot = 3.6056 EKtot = 3.6623 EPtot = -0.0567 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1517 EAMBER (non-restraint) = -0.2083 ------------------------------------------------------------------------------ NSTEP = 3297 TIME(PS) = 3.297 TEMP(K) = 615.12 PRESS = 0.0 Etot = 3.6120 EKtot = 3.6671 EPtot = -0.0551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1533 EAMBER (non-restraint) = -0.2084 ------------------------------------------------------------------------------ NSTEP = 3298 TIME(PS) = 3.298 TEMP(K) = 616.33 PRESS = 0.0 Etot = 3.6207 EKtot = 3.6743 EPtot = -0.0536 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1549 EAMBER (non-restraint) = -0.2085 ------------------------------------------------------------------------------ NSTEP = 3299 TIME(PS) = 3.299 TEMP(K) = 617.31 PRESS = 0.0 Etot = 3.6281 EKtot = 3.6802 EPtot = -0.0521 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2086 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1565 EAMBER (non-restraint) = -0.2086 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 3.300 TEMP(K) = 623.80 PRESS = 0.0 Etot = 3.6682 EKtot = 3.7188 EPtot = -0.0506 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2087 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1581 EAMBER (non-restraint) = -0.2087 ------------------------------------------------------------------------------ NSTEP = 3301 TIME(PS) = 3.301 TEMP(K) = 633.69 PRESS = 0.0 Etot = 3.7288 EKtot = 3.7778 EPtot = -0.0490 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1598 EAMBER (non-restraint) = -0.2088 ------------------------------------------------------------------------------ NSTEP = 3302 TIME(PS) = 3.302 TEMP(K) = 649.36 PRESS = 0.0 Etot = 3.8238 EKtot = 3.8712 EPtot = -0.0474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1615 EAMBER (non-restraint) = -0.2088 ------------------------------------------------------------------------------ NSTEP = 3303 TIME(PS) = 3.303 TEMP(K) = 651.57 PRESS = 0.0 Etot = 3.8387 EKtot = 3.8844 EPtot = -0.0457 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2089 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1632 EAMBER (non-restraint) = -0.2089 ------------------------------------------------------------------------------ NSTEP = 3304 TIME(PS) = 3.304 TEMP(K) = 641.69 PRESS = 0.0 Etot = 3.7815 EKtot = 3.8255 EPtot = -0.0440 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2090 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1649 EAMBER (non-restraint) = -0.2090 ------------------------------------------------------------------------------ NSTEP = 3305 TIME(PS) = 3.305 TEMP(K) = 635.87 PRESS = 0.0 Etot = 3.7484 EKtot = 3.7908 EPtot = -0.0424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2091 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1667 EAMBER (non-restraint) = -0.2091 ------------------------------------------------------------------------------ NSTEP = 3306 TIME(PS) = 3.306 TEMP(K) = 615.29 PRESS = 0.0 Etot = 3.6274 EKtot = 3.6681 EPtot = -0.0407 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2091 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1684 EAMBER (non-restraint) = -0.2091 ------------------------------------------------------------------------------ NSTEP = 3307 TIME(PS) = 3.307 TEMP(K) = 589.30 PRESS = 0.0 Etot = 3.4741 EKtot = 3.5132 EPtot = -0.0391 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2092 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1701 EAMBER (non-restraint) = -0.2092 ------------------------------------------------------------------------------ NSTEP = 3308 TIME(PS) = 3.308 TEMP(K) = 584.90 PRESS = 0.0 Etot = 3.4496 EKtot = 3.4869 EPtot = -0.0374 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2092 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1718 EAMBER (non-restraint) = -0.2092 ------------------------------------------------------------------------------ NSTEP = 3309 TIME(PS) = 3.309 TEMP(K) = 603.74 PRESS = 0.0 Etot = 3.5635 EKtot = 3.5992 EPtot = -0.0358 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2093 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1735 EAMBER (non-restraint) = -0.2093 ------------------------------------------------------------------------------ NSTEP = 3310 TIME(PS) = 3.310 TEMP(K) = 607.77 PRESS = 0.0 Etot = 3.5892 EKtot = 3.6232 EPtot = -0.0341 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2094 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1753 EAMBER (non-restraint) = -0.2094 ------------------------------------------------------------------------------ NSTEP = 3311 TIME(PS) = 3.311 TEMP(K) = 601.93 PRESS = 0.0 Etot = 3.5561 EKtot = 3.5884 EPtot = -0.0324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2094 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1771 EAMBER (non-restraint) = -0.2094 ------------------------------------------------------------------------------ NSTEP = 3312 TIME(PS) = 3.312 TEMP(K) = 611.61 PRESS = 0.0 Etot = 3.6154 EKtot = 3.6462 EPtot = -0.0307 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2096 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1788 EAMBER (non-restraint) = -0.2096 ------------------------------------------------------------------------------ NSTEP = 3313 TIME(PS) = 3.313 TEMP(K) = 613.10 PRESS = 0.0 Etot = 3.6260 EKtot = 3.6550 EPtot = -0.0291 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2097 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1806 EAMBER (non-restraint) = -0.2097 ------------------------------------------------------------------------------ NSTEP = 3314 TIME(PS) = 3.314 TEMP(K) = 606.59 PRESS = 0.0 Etot = 3.5889 EKtot = 3.6163 EPtot = -0.0274 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2098 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1824 EAMBER (non-restraint) = -0.2098 ------------------------------------------------------------------------------ NSTEP = 3315 TIME(PS) = 3.315 TEMP(K) = 611.69 PRESS = 0.0 Etot = 3.6208 EKtot = 3.6466 EPtot = -0.0258 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2099 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1841 EAMBER (non-restraint) = -0.2099 ------------------------------------------------------------------------------ NSTEP = 3316 TIME(PS) = 3.316 TEMP(K) = 612.30 PRESS = 0.0 Etot = 3.6261 EKtot = 3.6503 EPtot = -0.0242 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2101 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1859 EAMBER (non-restraint) = -0.2101 ------------------------------------------------------------------------------ NSTEP = 3317 TIME(PS) = 3.317 TEMP(K) = 610.03 PRESS = 0.0 Etot = 3.6142 EKtot = 3.6367 EPtot = -0.0225 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2102 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1878 EAMBER (non-restraint) = -0.2102 ------------------------------------------------------------------------------ NSTEP = 3318 TIME(PS) = 3.318 TEMP(K) = 605.48 PRESS = 0.0 Etot = 3.5889 EKtot = 3.6096 EPtot = -0.0208 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2104 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1896 EAMBER (non-restraint) = -0.2104 ------------------------------------------------------------------------------ NSTEP = 3319 TIME(PS) = 3.319 TEMP(K) = 607.15 PRESS = 0.0 Etot = 3.6004 EKtot = 3.6196 EPtot = -0.0191 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2106 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1915 EAMBER (non-restraint) = -0.2106 ------------------------------------------------------------------------------ NSTEP = 3320 TIME(PS) = 3.320 TEMP(K) = 629.87 PRESS = 0.0 Etot = 3.7376 EKtot = 3.7550 EPtot = -0.0174 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2108 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1934 EAMBER (non-restraint) = -0.2108 ------------------------------------------------------------------------------ NSTEP = 3321 TIME(PS) = 3.321 TEMP(K) = 636.06 PRESS = 0.0 Etot = 3.7763 EKtot = 3.7919 EPtot = -0.0156 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2110 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1954 EAMBER (non-restraint) = -0.2110 ------------------------------------------------------------------------------ NSTEP = 3322 TIME(PS) = 3.322 TEMP(K) = 641.01 PRESS = 0.0 Etot = 3.8075 EKtot = 3.8214 EPtot = -0.0139 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2112 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1973 EAMBER (non-restraint) = -0.2112 ------------------------------------------------------------------------------ NSTEP = 3323 TIME(PS) = 3.323 TEMP(K) = 659.35 PRESS = 0.0 Etot = 3.9187 EKtot = 3.9308 EPtot = -0.0121 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2114 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1994 EAMBER (non-restraint) = -0.2114 ------------------------------------------------------------------------------ NSTEP = 3324 TIME(PS) = 3.324 TEMP(K) = 668.22 PRESS = 0.0 Etot = 3.9734 EKtot = 3.9836 EPtot = -0.0103 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2116 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2014 EAMBER (non-restraint) = -0.2116 ------------------------------------------------------------------------------ NSTEP = 3325 TIME(PS) = 3.325 TEMP(K) = 660.25 PRESS = 0.0 Etot = 3.9276 EKtot = 3.9361 EPtot = -0.0085 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2119 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2034 EAMBER (non-restraint) = -0.2119 ------------------------------------------------------------------------------ NSTEP = 3326 TIME(PS) = 3.326 TEMP(K) = 653.91 PRESS = 0.0 Etot = 3.8916 EKtot = 3.8983 EPtot = -0.0068 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2121 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2053 EAMBER (non-restraint) = -0.2121 ------------------------------------------------------------------------------ NSTEP = 3327 TIME(PS) = 3.327 TEMP(K) = 645.95 PRESS = 0.0 Etot = 3.8459 EKtot = 3.8509 EPtot = -0.0050 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2123 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2074 EAMBER (non-restraint) = -0.2123 ------------------------------------------------------------------------------ NSTEP = 3328 TIME(PS) = 3.328 TEMP(K) = 634.40 PRESS = 0.0 Etot = 3.7788 EKtot = 3.7820 EPtot = -0.0032 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2126 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2094 EAMBER (non-restraint) = -0.2126 ------------------------------------------------------------------------------ NSTEP = 3329 TIME(PS) = 3.329 TEMP(K) = 638.38 PRESS = 0.0 Etot = 3.8044 EKtot = 3.8057 EPtot = -0.0013 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2128 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2115 EAMBER (non-restraint) = -0.2128 ------------------------------------------------------------------------------ NSTEP = 3330 TIME(PS) = 3.330 TEMP(K) = 657.81 PRESS = 0.0 Etot = 3.9222 EKtot = 3.9216 EPtot = 0.0006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2130 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2136 EAMBER (non-restraint) = -0.2130 ------------------------------------------------------------------------------ NSTEP = 3331 TIME(PS) = 3.331 TEMP(K) = 679.59 PRESS = 0.0 Etot = 4.0540 EKtot = 4.0514 EPtot = 0.0026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2132 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2158 EAMBER (non-restraint) = -0.2132 ------------------------------------------------------------------------------ NSTEP = 3332 TIME(PS) = 3.332 TEMP(K) = 690.79 PRESS = 0.0 Etot = 4.1228 EKtot = 4.1182 EPtot = 0.0046 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2134 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2180 EAMBER (non-restraint) = -0.2134 ------------------------------------------------------------------------------ NSTEP = 3333 TIME(PS) = 3.333 TEMP(K) = 714.81 PRESS = 0.0 Etot = 4.2681 EKtot = 4.2614 EPtot = 0.0067 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2136 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2203 EAMBER (non-restraint) = -0.2136 ------------------------------------------------------------------------------ NSTEP = 3334 TIME(PS) = 3.334 TEMP(K) = 730.49 PRESS = 0.0 Etot = 4.3638 EKtot = 4.3549 EPtot = 0.0089 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2138 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2227 EAMBER (non-restraint) = -0.2138 ------------------------------------------------------------------------------ NSTEP = 3335 TIME(PS) = 3.335 TEMP(K) = 731.60 PRESS = 0.0 Etot = 4.3726 EKtot = 4.3615 EPtot = 0.0111 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2140 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2251 EAMBER (non-restraint) = -0.2140 ------------------------------------------------------------------------------ NSTEP = 3336 TIME(PS) = 3.336 TEMP(K) = 716.52 PRESS = 0.0 Etot = 4.2851 EKtot = 4.2716 EPtot = 0.0135 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2142 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2277 EAMBER (non-restraint) = -0.2142 ------------------------------------------------------------------------------ NSTEP = 3337 TIME(PS) = 3.337 TEMP(K) = 692.65 PRESS = 0.0 Etot = 4.1451 EKtot = 4.1293 EPtot = 0.0158 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2143 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2301 EAMBER (non-restraint) = -0.2143 ------------------------------------------------------------------------------ NSTEP = 3338 TIME(PS) = 3.338 TEMP(K) = 696.91 PRESS = 0.0 Etot = 4.1728 EKtot = 4.1547 EPtot = 0.0181 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2145 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2326 EAMBER (non-restraint) = -0.2145 ------------------------------------------------------------------------------ NSTEP = 3339 TIME(PS) = 3.339 TEMP(K) = 699.25 PRESS = 0.0 Etot = 4.1891 EKtot = 4.1686 EPtot = 0.0205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2146 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2351 EAMBER (non-restraint) = -0.2146 ------------------------------------------------------------------------------ NSTEP = 3340 TIME(PS) = 3.340 TEMP(K) = 682.73 PRESS = 0.0 Etot = 4.0929 EKtot = 4.0701 EPtot = 0.0227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2148 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2376 EAMBER (non-restraint) = -0.2148 ------------------------------------------------------------------------------ NSTEP = 3341 TIME(PS) = 3.341 TEMP(K) = 681.50 PRESS = 0.0 Etot = 4.0878 EKtot = 4.0628 EPtot = 0.0250 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2150 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2400 EAMBER (non-restraint) = -0.2150 ------------------------------------------------------------------------------ NSTEP = 3342 TIME(PS) = 3.342 TEMP(K) = 693.56 PRESS = 0.0 Etot = 4.1619 EKtot = 4.1347 EPtot = 0.0272 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2152 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2424 EAMBER (non-restraint) = -0.2152 ------------------------------------------------------------------------------ NSTEP = 3343 TIME(PS) = 3.343 TEMP(K) = 680.22 PRESS = 0.0 Etot = 4.0846 EKtot = 4.0552 EPtot = 0.0294 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2154 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2448 EAMBER (non-restraint) = -0.2154 ------------------------------------------------------------------------------ NSTEP = 3344 TIME(PS) = 3.344 TEMP(K) = 659.71 PRESS = 0.0 Etot = 3.9645 EKtot = 3.9329 EPtot = 0.0316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2472 EAMBER (non-restraint) = -0.2156 ------------------------------------------------------------------------------ NSTEP = 3345 TIME(PS) = 3.345 TEMP(K) = 657.17 PRESS = 0.0 Etot = 3.9515 EKtot = 3.9178 EPtot = 0.0338 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2496 EAMBER (non-restraint) = -0.2159 ------------------------------------------------------------------------------ NSTEP = 3346 TIME(PS) = 3.346 TEMP(K) = 661.07 PRESS = 0.0 Etot = 3.9770 EKtot = 3.9410 EPtot = 0.0359 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2520 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3347 TIME(PS) = 3.347 TEMP(K) = 661.39 PRESS = 0.0 Etot = 3.9810 EKtot = 3.9429 EPtot = 0.0381 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2164 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2544 EAMBER (non-restraint) = -0.2164 ------------------------------------------------------------------------------ NSTEP = 3348 TIME(PS) = 3.348 TEMP(K) = 642.88 PRESS = 0.0 Etot = 3.8727 EKtot = 3.8326 EPtot = 0.0402 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2166 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2568 EAMBER (non-restraint) = -0.2166 ------------------------------------------------------------------------------ NSTEP = 3349 TIME(PS) = 3.349 TEMP(K) = 616.87 PRESS = 0.0 Etot = 3.7198 EKtot = 3.6775 EPtot = 0.0422 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2169 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2591 EAMBER (non-restraint) = -0.2169 ------------------------------------------------------------------------------ NSTEP = 3350 TIME(PS) = 3.350 TEMP(K) = 614.73 PRESS = 0.0 Etot = 3.7091 EKtot = 3.6647 EPtot = 0.0444 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2172 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2615 EAMBER (non-restraint) = -0.2172 ------------------------------------------------------------------------------ NSTEP = 3351 TIME(PS) = 3.351 TEMP(K) = 621.55 PRESS = 0.0 Etot = 3.7520 EKtot = 3.7054 EPtot = 0.0466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2174 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2640 EAMBER (non-restraint) = -0.2174 ------------------------------------------------------------------------------ NSTEP = 3352 TIME(PS) = 3.352 TEMP(K) = 615.07 PRESS = 0.0 Etot = 3.7156 EKtot = 3.6668 EPtot = 0.0488 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2177 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2664 EAMBER (non-restraint) = -0.2177 ------------------------------------------------------------------------------ NSTEP = 3353 TIME(PS) = 3.353 TEMP(K) = 606.07 PRESS = 0.0 Etot = 3.6641 EKtot = 3.6131 EPtot = 0.0510 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2179 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2688 EAMBER (non-restraint) = -0.2179 ------------------------------------------------------------------------------ NSTEP = 3354 TIME(PS) = 3.354 TEMP(K) = 603.19 PRESS = 0.0 Etot = 3.6492 EKtot = 3.5960 EPtot = 0.0532 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2181 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2713 EAMBER (non-restraint) = -0.2181 ------------------------------------------------------------------------------ NSTEP = 3355 TIME(PS) = 3.355 TEMP(K) = 615.46 PRESS = 0.0 Etot = 3.7247 EKtot = 3.6691 EPtot = 0.0556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2183 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2738 EAMBER (non-restraint) = -0.2183 ------------------------------------------------------------------------------ NSTEP = 3356 TIME(PS) = 3.356 TEMP(K) = 639.19 PRESS = 0.0 Etot = 3.8685 EKtot = 3.8106 EPtot = 0.0579 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2185 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2764 EAMBER (non-restraint) = -0.2185 ------------------------------------------------------------------------------ NSTEP = 3357 TIME(PS) = 3.357 TEMP(K) = 659.51 PRESS = 0.0 Etot = 3.9920 EKtot = 3.9317 EPtot = 0.0602 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2187 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2790 EAMBER (non-restraint) = -0.2187 ------------------------------------------------------------------------------ NSTEP = 3358 TIME(PS) = 3.358 TEMP(K) = 679.22 PRESS = 0.0 Etot = 4.1118 EKtot = 4.0492 EPtot = 0.0626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2190 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2816 EAMBER (non-restraint) = -0.2190 ------------------------------------------------------------------------------ NSTEP = 3359 TIME(PS) = 3.359 TEMP(K) = 680.29 PRESS = 0.0 Etot = 4.1205 EKtot = 4.0556 EPtot = 0.0649 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2193 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2842 EAMBER (non-restraint) = -0.2193 ------------------------------------------------------------------------------ NSTEP = 3360 TIME(PS) = 3.360 TEMP(K) = 676.27 PRESS = 0.0 Etot = 4.0989 EKtot = 4.0316 EPtot = 0.0672 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2195 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2868 EAMBER (non-restraint) = -0.2195 ------------------------------------------------------------------------------ NSTEP = 3361 TIME(PS) = 3.361 TEMP(K) = 683.72 PRESS = 0.0 Etot = 4.1457 EKtot = 4.0761 EPtot = 0.0696 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2198 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2894 EAMBER (non-restraint) = -0.2198 ------------------------------------------------------------------------------ NSTEP = 3362 TIME(PS) = 3.362 TEMP(K) = 670.77 PRESS = 0.0 Etot = 4.0709 EKtot = 3.9989 EPtot = 0.0721 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2200 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2921 EAMBER (non-restraint) = -0.2200 ------------------------------------------------------------------------------ NSTEP = 3363 TIME(PS) = 3.363 TEMP(K) = 658.75 PRESS = 0.0 Etot = 4.0016 EKtot = 3.9272 EPtot = 0.0744 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2203 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2947 EAMBER (non-restraint) = -0.2203 ------------------------------------------------------------------------------ NSTEP = 3364 TIME(PS) = 3.364 TEMP(K) = 661.82 PRESS = 0.0 Etot = 4.0224 EKtot = 3.9455 EPtot = 0.0769 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2205 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2974 EAMBER (non-restraint) = -0.2205 ------------------------------------------------------------------------------ NSTEP = 3365 TIME(PS) = 3.365 TEMP(K) = 674.76 PRESS = 0.0 Etot = 4.1019 EKtot = 4.0226 EPtot = 0.0792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2208 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3000 EAMBER (non-restraint) = -0.2208 ------------------------------------------------------------------------------ NSTEP = 3366 TIME(PS) = 3.366 TEMP(K) = 699.03 PRESS = 0.0 Etot = 4.2490 EKtot = 4.1673 EPtot = 0.0817 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2211 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3028 EAMBER (non-restraint) = -0.2211 ------------------------------------------------------------------------------ NSTEP = 3367 TIME(PS) = 3.367 TEMP(K) = 708.78 PRESS = 0.0 Etot = 4.3097 EKtot = 4.2255 EPtot = 0.0842 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2214 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3056 EAMBER (non-restraint) = -0.2214 ------------------------------------------------------------------------------ NSTEP = 3368 TIME(PS) = 3.368 TEMP(K) = 705.49 PRESS = 0.0 Etot = 4.2926 EKtot = 4.2058 EPtot = 0.0868 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2216 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3085 EAMBER (non-restraint) = -0.2216 ------------------------------------------------------------------------------ NSTEP = 3369 TIME(PS) = 3.369 TEMP(K) = 691.17 PRESS = 0.0 Etot = 4.2098 EKtot = 4.1204 EPtot = 0.0894 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3113 EAMBER (non-restraint) = -0.2219 ------------------------------------------------------------------------------ NSTEP = 3370 TIME(PS) = 3.370 TEMP(K) = 682.53 PRESS = 0.0 Etot = 4.1609 EKtot = 4.0690 EPtot = 0.0919 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2221 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3141 EAMBER (non-restraint) = -0.2221 ------------------------------------------------------------------------------ NSTEP = 3371 TIME(PS) = 3.371 TEMP(K) = 681.94 PRESS = 0.0 Etot = 4.1600 EKtot = 4.0655 EPtot = 0.0945 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2224 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3169 EAMBER (non-restraint) = -0.2224 ------------------------------------------------------------------------------ NSTEP = 3372 TIME(PS) = 3.372 TEMP(K) = 680.10 PRESS = 0.0 Etot = 4.1515 EKtot = 4.0545 EPtot = 0.0970 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2226 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3196 EAMBER (non-restraint) = -0.2226 ------------------------------------------------------------------------------ NSTEP = 3373 TIME(PS) = 3.373 TEMP(K) = 689.50 PRESS = 0.0 Etot = 4.2100 EKtot = 4.1105 EPtot = 0.0995 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3224 EAMBER (non-restraint) = -0.2228 ------------------------------------------------------------------------------ NSTEP = 3374 TIME(PS) = 3.374 TEMP(K) = 700.75 PRESS = 0.0 Etot = 4.2797 EKtot = 4.1776 EPtot = 0.1021 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3252 EAMBER (non-restraint) = -0.2231 ------------------------------------------------------------------------------ NSTEP = 3375 TIME(PS) = 3.375 TEMP(K) = 696.09 PRESS = 0.0 Etot = 4.2545 EKtot = 4.1498 EPtot = 0.1047 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3281 EAMBER (non-restraint) = -0.2234 ------------------------------------------------------------------------------ NSTEP = 3376 TIME(PS) = 3.376 TEMP(K) = 697.64 PRESS = 0.0 Etot = 4.2662 EKtot = 4.1590 EPtot = 0.1071 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3308 EAMBER (non-restraint) = -0.2237 ------------------------------------------------------------------------------ NSTEP = 3377 TIME(PS) = 3.377 TEMP(K) = 707.27 PRESS = 0.0 Etot = 4.3261 EKtot = 4.2164 EPtot = 0.1097 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2240 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3336 EAMBER (non-restraint) = -0.2240 ------------------------------------------------------------------------------ NSTEP = 3378 TIME(PS) = 3.378 TEMP(K) = 700.67 PRESS = 0.0 Etot = 4.2894 EKtot = 4.1771 EPtot = 0.1123 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2242 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3365 EAMBER (non-restraint) = -0.2242 ------------------------------------------------------------------------------ NSTEP = 3379 TIME(PS) = 3.379 TEMP(K) = 688.58 PRESS = 0.0 Etot = 4.2199 EKtot = 4.1050 EPtot = 0.1148 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2245 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3394 EAMBER (non-restraint) = -0.2245 ------------------------------------------------------------------------------ NSTEP = 3380 TIME(PS) = 3.380 TEMP(K) = 670.66 PRESS = 0.0 Etot = 4.1156 EKtot = 3.9982 EPtot = 0.1174 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3422 EAMBER (non-restraint) = -0.2248 ------------------------------------------------------------------------------ NSTEP = 3381 TIME(PS) = 3.381 TEMP(K) = 662.05 PRESS = 0.0 Etot = 4.0667 EKtot = 3.9469 EPtot = 0.1199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2251 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3450 EAMBER (non-restraint) = -0.2251 ------------------------------------------------------------------------------ NSTEP = 3382 TIME(PS) = 3.382 TEMP(K) = 658.20 PRESS = 0.0 Etot = 4.0464 EKtot = 3.9239 EPtot = 0.1224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2254 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3478 EAMBER (non-restraint) = -0.2254 ------------------------------------------------------------------------------ NSTEP = 3383 TIME(PS) = 3.383 TEMP(K) = 638.59 PRESS = 0.0 Etot = 3.9319 EKtot = 3.8070 EPtot = 0.1249 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3506 EAMBER (non-restraint) = -0.2257 ------------------------------------------------------------------------------ NSTEP = 3384 TIME(PS) = 3.384 TEMP(K) = 611.49 PRESS = 0.0 Etot = 3.7728 EKtot = 3.6455 EPtot = 0.1273 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2260 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3533 EAMBER (non-restraint) = -0.2260 ------------------------------------------------------------------------------ NSTEP = 3385 TIME(PS) = 3.385 TEMP(K) = 593.96 PRESS = 0.0 Etot = 3.6707 EKtot = 3.5409 EPtot = 0.1297 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2263 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3560 EAMBER (non-restraint) = -0.2263 ------------------------------------------------------------------------------ NSTEP = 3386 TIME(PS) = 3.386 TEMP(K) = 596.81 PRESS = 0.0 Etot = 3.6901 EKtot = 3.5579 EPtot = 0.1322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2266 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3588 EAMBER (non-restraint) = -0.2266 ------------------------------------------------------------------------------ NSTEP = 3387 TIME(PS) = 3.387 TEMP(K) = 602.51 PRESS = 0.0 Etot = 3.7266 EKtot = 3.5919 EPtot = 0.1347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3616 EAMBER (non-restraint) = -0.2269 ------------------------------------------------------------------------------ NSTEP = 3388 TIME(PS) = 3.388 TEMP(K) = 584.90 PRESS = 0.0 Etot = 3.6241 EKtot = 3.4869 EPtot = 0.1372 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3644 EAMBER (non-restraint) = -0.2272 ------------------------------------------------------------------------------ NSTEP = 3389 TIME(PS) = 3.389 TEMP(K) = 556.49 PRESS = 0.0 Etot = 3.4572 EKtot = 3.3175 EPtot = 0.1397 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3671 EAMBER (non-restraint) = -0.2275 ------------------------------------------------------------------------------ NSTEP = 3390 TIME(PS) = 3.390 TEMP(K) = 553.45 PRESS = 0.0 Etot = 3.4415 EKtot = 3.2995 EPtot = 0.1421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3698 EAMBER (non-restraint) = -0.2277 ------------------------------------------------------------------------------ NSTEP = 3391 TIME(PS) = 3.391 TEMP(K) = 559.61 PRESS = 0.0 Etot = 3.4807 EKtot = 3.3362 EPtot = 0.1445 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3724 EAMBER (non-restraint) = -0.2279 ------------------------------------------------------------------------------ NSTEP = 3392 TIME(PS) = 3.392 TEMP(K) = 567.02 PRESS = 0.0 Etot = 3.5272 EKtot = 3.3803 EPtot = 0.1469 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3750 EAMBER (non-restraint) = -0.2281 ------------------------------------------------------------------------------ NSTEP = 3393 TIME(PS) = 3.393 TEMP(K) = 571.23 PRESS = 0.0 Etot = 3.5549 EKtot = 3.4054 EPtot = 0.1495 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2283 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3778 EAMBER (non-restraint) = -0.2283 ------------------------------------------------------------------------------ NSTEP = 3394 TIME(PS) = 3.394 TEMP(K) = 560.15 PRESS = 0.0 Etot = 3.4915 EKtot = 3.3394 EPtot = 0.1521 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3806 EAMBER (non-restraint) = -0.2285 ------------------------------------------------------------------------------ NSTEP = 3395 TIME(PS) = 3.395 TEMP(K) = 566.57 PRESS = 0.0 Etot = 3.5323 EKtot = 3.3777 EPtot = 0.1546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3833 EAMBER (non-restraint) = -0.2288 ------------------------------------------------------------------------------ NSTEP = 3396 TIME(PS) = 3.396 TEMP(K) = 566.67 PRESS = 0.0 Etot = 3.5354 EKtot = 3.3782 EPtot = 0.1571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3861 EAMBER (non-restraint) = -0.2290 ------------------------------------------------------------------------------ NSTEP = 3397 TIME(PS) = 3.397 TEMP(K) = 552.34 PRESS = 0.0 Etot = 3.4525 EKtot = 3.2928 EPtot = 0.1597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3889 EAMBER (non-restraint) = -0.2292 ------------------------------------------------------------------------------ NSTEP = 3398 TIME(PS) = 3.398 TEMP(K) = 548.83 PRESS = 0.0 Etot = 3.4342 EKtot = 3.2719 EPtot = 0.1623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2294 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3917 EAMBER (non-restraint) = -0.2294 ------------------------------------------------------------------------------ NSTEP = 3399 TIME(PS) = 3.399 TEMP(K) = 556.48 PRESS = 0.0 Etot = 3.4824 EKtot = 3.3175 EPtot = 0.1649 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3946 EAMBER (non-restraint) = -0.2297 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) = 574.58 PRESS = 0.0 Etot = 3.5930 EKtot = 3.4254 EPtot = 0.1676 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3975 EAMBER (non-restraint) = -0.2299 ------------------------------------------------------------------------------ NSTEP = 3401 TIME(PS) = 3.401 TEMP(K) = 592.40 PRESS = 0.0 Etot = 3.7020 EKtot = 3.5316 EPtot = 0.1703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2302 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4005 EAMBER (non-restraint) = -0.2302 ------------------------------------------------------------------------------ NSTEP = 3402 TIME(PS) = 3.402 TEMP(K) = 607.77 PRESS = 0.0 Etot = 3.7964 EKtot = 3.6233 EPtot = 0.1732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2304 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4036 EAMBER (non-restraint) = -0.2304 ------------------------------------------------------------------------------ NSTEP = 3403 TIME(PS) = 3.403 TEMP(K) = 617.22 PRESS = 0.0 Etot = 3.8556 EKtot = 3.6796 EPtot = 0.1759 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4066 EAMBER (non-restraint) = -0.2307 ------------------------------------------------------------------------------ NSTEP = 3404 TIME(PS) = 3.404 TEMP(K) = 621.40 PRESS = 0.0 Etot = 3.8833 EKtot = 3.7045 EPtot = 0.1787 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2310 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4097 EAMBER (non-restraint) = -0.2310 ------------------------------------------------------------------------------ NSTEP = 3405 TIME(PS) = 3.405 TEMP(K) = 620.71 PRESS = 0.0 Etot = 3.8820 EKtot = 3.7004 EPtot = 0.1816 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2313 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4128 EAMBER (non-restraint) = -0.2313 ------------------------------------------------------------------------------ NSTEP = 3406 TIME(PS) = 3.406 TEMP(K) = 601.21 PRESS = 0.0 Etot = 3.7685 EKtot = 3.5841 EPtot = 0.1843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2315 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4159 EAMBER (non-restraint) = -0.2315 ------------------------------------------------------------------------------ NSTEP = 3407 TIME(PS) = 3.407 TEMP(K) = 585.16 PRESS = 0.0 Etot = 3.6754 EKtot = 3.4885 EPtot = 0.1870 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4188 EAMBER (non-restraint) = -0.2318 ------------------------------------------------------------------------------ NSTEP = 3408 TIME(PS) = 3.408 TEMP(K) = 580.90 PRESS = 0.0 Etot = 3.6527 EKtot = 3.4631 EPtot = 0.1897 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2321 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4218 EAMBER (non-restraint) = -0.2321 ------------------------------------------------------------------------------ NSTEP = 3409 TIME(PS) = 3.409 TEMP(K) = 575.00 PRESS = 0.0 Etot = 3.6202 EKtot = 3.4279 EPtot = 0.1923 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2324 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4247 EAMBER (non-restraint) = -0.2324 ------------------------------------------------------------------------------ NSTEP = 3410 TIME(PS) = 3.410 TEMP(K) = 567.44 PRESS = 0.0 Etot = 3.5779 EKtot = 3.3829 EPtot = 0.1950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2327 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4277 EAMBER (non-restraint) = -0.2327 ------------------------------------------------------------------------------ NSTEP = 3411 TIME(PS) = 3.411 TEMP(K) = 569.57 PRESS = 0.0 Etot = 3.5932 EKtot = 3.3955 EPtot = 0.1976 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2330 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4306 EAMBER (non-restraint) = -0.2330 ------------------------------------------------------------------------------ NSTEP = 3412 TIME(PS) = 3.412 TEMP(K) = 580.43 PRESS = 0.0 Etot = 3.6605 EKtot = 3.4603 EPtot = 0.2003 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2333 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4336 EAMBER (non-restraint) = -0.2333 ------------------------------------------------------------------------------ NSTEP = 3413 TIME(PS) = 3.413 TEMP(K) = 565.37 PRESS = 0.0 Etot = 3.5734 EKtot = 3.3705 EPtot = 0.2029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2336 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4365 EAMBER (non-restraint) = -0.2336 ------------------------------------------------------------------------------ NSTEP = 3414 TIME(PS) = 3.414 TEMP(K) = 557.00 PRESS = 0.0 Etot = 3.5262 EKtot = 3.3206 EPtot = 0.2056 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4395 EAMBER (non-restraint) = -0.2338 ------------------------------------------------------------------------------ NSTEP = 3415 TIME(PS) = 3.415 TEMP(K) = 555.67 PRESS = 0.0 Etot = 3.5211 EKtot = 3.3126 EPtot = 0.2085 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4425 EAMBER (non-restraint) = -0.2341 ------------------------------------------------------------------------------ NSTEP = 3416 TIME(PS) = 3.416 TEMP(K) = 564.41 PRESS = 0.0 Etot = 3.5761 EKtot = 3.3648 EPtot = 0.2113 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2343 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4456 EAMBER (non-restraint) = -0.2343 ------------------------------------------------------------------------------ NSTEP = 3417 TIME(PS) = 3.417 TEMP(K) = 587.31 PRESS = 0.0 Etot = 3.7156 EKtot = 3.5013 EPtot = 0.2143 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4488 EAMBER (non-restraint) = -0.2345 ------------------------------------------------------------------------------ NSTEP = 3418 TIME(PS) = 3.418 TEMP(K) = 579.99 PRESS = 0.0 Etot = 3.6750 EKtot = 3.4577 EPtot = 0.2173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4520 EAMBER (non-restraint) = -0.2347 ------------------------------------------------------------------------------ NSTEP = 3419 TIME(PS) = 3.419 TEMP(K) = 566.12 PRESS = 0.0 Etot = 3.5953 EKtot = 3.3750 EPtot = 0.2203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4552 EAMBER (non-restraint) = -0.2349 ------------------------------------------------------------------------------ NSTEP = 3420 TIME(PS) = 3.420 TEMP(K) = 561.58 PRESS = 0.0 Etot = 3.5711 EKtot = 3.3479 EPtot = 0.2232 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4583 EAMBER (non-restraint) = -0.2351 ------------------------------------------------------------------------------ NSTEP = 3421 TIME(PS) = 3.421 TEMP(K) = 551.51 PRESS = 0.0 Etot = 3.5141 EKtot = 3.2879 EPtot = 0.2262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4615 EAMBER (non-restraint) = -0.2353 ------------------------------------------------------------------------------ NSTEP = 3422 TIME(PS) = 3.422 TEMP(K) = 548.67 PRESS = 0.0 Etot = 3.5001 EKtot = 3.2710 EPtot = 0.2292 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4647 EAMBER (non-restraint) = -0.2355 ------------------------------------------------------------------------------ NSTEP = 3423 TIME(PS) = 3.423 TEMP(K) = 548.36 PRESS = 0.0 Etot = 3.5012 EKtot = 3.2691 EPtot = 0.2320 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4678 EAMBER (non-restraint) = -0.2357 ------------------------------------------------------------------------------ NSTEP = 3424 TIME(PS) = 3.424 TEMP(K) = 535.74 PRESS = 0.0 Etot = 3.4286 EKtot = 3.1938 EPtot = 0.2348 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4708 EAMBER (non-restraint) = -0.2360 ------------------------------------------------------------------------------ NSTEP = 3425 TIME(PS) = 3.425 TEMP(K) = 536.61 PRESS = 0.0 Etot = 3.4365 EKtot = 3.1990 EPtot = 0.2375 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2363 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4738 EAMBER (non-restraint) = -0.2363 ------------------------------------------------------------------------------ NSTEP = 3426 TIME(PS) = 3.426 TEMP(K) = 550.57 PRESS = 0.0 Etot = 3.5227 EKtot = 3.2823 EPtot = 0.2404 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2365 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4769 EAMBER (non-restraint) = -0.2365 ------------------------------------------------------------------------------ NSTEP = 3427 TIME(PS) = 3.427 TEMP(K) = 566.00 PRESS = 0.0 Etot = 3.6175 EKtot = 3.3742 EPtot = 0.2433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4800 EAMBER (non-restraint) = -0.2367 ------------------------------------------------------------------------------ NSTEP = 3428 TIME(PS) = 3.428 TEMP(K) = 576.73 PRESS = 0.0 Etot = 3.6845 EKtot = 3.4382 EPtot = 0.2463 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4832 EAMBER (non-restraint) = -0.2370 ------------------------------------------------------------------------------ NSTEP = 3429 TIME(PS) = 3.429 TEMP(K) = 596.93 PRESS = 0.0 Etot = 3.8078 EKtot = 3.5586 EPtot = 0.2491 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4863 EAMBER (non-restraint) = -0.2372 ------------------------------------------------------------------------------ NSTEP = 3430 TIME(PS) = 3.430 TEMP(K) = 630.34 PRESS = 0.0 Etot = 4.0098 EKtot = 3.7578 EPtot = 0.2520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4895 EAMBER (non-restraint) = -0.2375 ------------------------------------------------------------------------------ NSTEP = 3431 TIME(PS) = 3.431 TEMP(K) = 646.59 PRESS = 0.0 Etot = 4.1096 EKtot = 3.8547 EPtot = 0.2549 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4926 EAMBER (non-restraint) = -0.2377 ------------------------------------------------------------------------------ NSTEP = 3432 TIME(PS) = 3.432 TEMP(K) = 656.40 PRESS = 0.0 Etot = 4.1711 EKtot = 3.9132 EPtot = 0.2579 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2380 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4959 EAMBER (non-restraint) = -0.2380 ------------------------------------------------------------------------------ NSTEP = 3433 TIME(PS) = 3.433 TEMP(K) = 657.78 PRESS = 0.0 Etot = 4.1823 EKtot = 3.9214 EPtot = 0.2609 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2383 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4992 EAMBER (non-restraint) = -0.2383 ------------------------------------------------------------------------------ NSTEP = 3434 TIME(PS) = 3.434 TEMP(K) = 636.07 PRESS = 0.0 Etot = 4.0559 EKtot = 3.7920 EPtot = 0.2639 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2385 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5025 EAMBER (non-restraint) = -0.2385 ------------------------------------------------------------------------------ NSTEP = 3435 TIME(PS) = 3.435 TEMP(K) = 636.45 PRESS = 0.0 Etot = 4.0612 EKtot = 3.7942 EPtot = 0.2669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2388 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5057 EAMBER (non-restraint) = -0.2388 ------------------------------------------------------------------------------ NSTEP = 3436 TIME(PS) = 3.436 TEMP(K) = 655.65 PRESS = 0.0 Etot = 4.1786 EKtot = 3.9087 EPtot = 0.2699 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5090 EAMBER (non-restraint) = -0.2391 ------------------------------------------------------------------------------ NSTEP = 3437 TIME(PS) = 3.437 TEMP(K) = 659.44 PRESS = 0.0 Etot = 4.2043 EKtot = 3.9313 EPtot = 0.2730 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2393 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5123 EAMBER (non-restraint) = -0.2393 ------------------------------------------------------------------------------ NSTEP = 3438 TIME(PS) = 3.438 TEMP(K) = 670.72 PRESS = 0.0 Etot = 4.2746 EKtot = 3.9986 EPtot = 0.2761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5157 EAMBER (non-restraint) = -0.2396 ------------------------------------------------------------------------------ NSTEP = 3439 TIME(PS) = 3.439 TEMP(K) = 702.71 PRESS = 0.0 Etot = 4.4685 EKtot = 4.1893 EPtot = 0.2792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5191 EAMBER (non-restraint) = -0.2399 ------------------------------------------------------------------------------ NSTEP = 3440 TIME(PS) = 3.440 TEMP(K) = 721.45 PRESS = 0.0 Etot = 4.5834 EKtot = 4.3009 EPtot = 0.2824 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5226 EAMBER (non-restraint) = -0.2401 ------------------------------------------------------------------------------ NSTEP = 3441 TIME(PS) = 3.441 TEMP(K) = 695.00 PRESS = 0.0 Etot = 4.4289 EKtot = 4.1433 EPtot = 0.2856 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2404 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5260 EAMBER (non-restraint) = -0.2404 ------------------------------------------------------------------------------ NSTEP = 3442 TIME(PS) = 3.442 TEMP(K) = 663.71 PRESS = 0.0 Etot = 4.2454 EKtot = 3.9568 EPtot = 0.2886 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5293 EAMBER (non-restraint) = -0.2406 ------------------------------------------------------------------------------ NSTEP = 3443 TIME(PS) = 3.443 TEMP(K) = 642.51 PRESS = 0.0 Etot = 4.1221 EKtot = 3.8304 EPtot = 0.2917 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2409 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5326 EAMBER (non-restraint) = -0.2409 ------------------------------------------------------------------------------ NSTEP = 3444 TIME(PS) = 3.444 TEMP(K) = 633.34 PRESS = 0.0 Etot = 4.0705 EKtot = 3.7757 EPtot = 0.2948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5359 EAMBER (non-restraint) = -0.2411 ------------------------------------------------------------------------------ NSTEP = 3445 TIME(PS) = 3.445 TEMP(K) = 627.53 PRESS = 0.0 Etot = 4.0389 EKtot = 3.7411 EPtot = 0.2978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2413 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5391 EAMBER (non-restraint) = -0.2413 ------------------------------------------------------------------------------ NSTEP = 3446 TIME(PS) = 3.446 TEMP(K) = 597.56 PRESS = 0.0 Etot = 3.8632 EKtot = 3.5624 EPtot = 0.3008 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2416 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5424 EAMBER (non-restraint) = -0.2416 ------------------------------------------------------------------------------ NSTEP = 3447 TIME(PS) = 3.447 TEMP(K) = 565.84 PRESS = 0.0 Etot = 3.6771 EKtot = 3.3733 EPtot = 0.3038 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2418 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5456 EAMBER (non-restraint) = -0.2418 ------------------------------------------------------------------------------ NSTEP = 3448 TIME(PS) = 3.448 TEMP(K) = 542.87 PRESS = 0.0 Etot = 3.5431 EKtot = 3.2363 EPtot = 0.3068 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2420 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5487 EAMBER (non-restraint) = -0.2420 ------------------------------------------------------------------------------ NSTEP = 3449 TIME(PS) = 3.449 TEMP(K) = 540.33 PRESS = 0.0 Etot = 3.5306 EKtot = 3.2212 EPtot = 0.3094 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5516 EAMBER (non-restraint) = -0.2422 ------------------------------------------------------------------------------ NSTEP = 3450 TIME(PS) = 3.450 TEMP(K) = 547.43 PRESS = 0.0 Etot = 3.5756 EKtot = 3.2635 EPtot = 0.3120 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5545 EAMBER (non-restraint) = -0.2424 ------------------------------------------------------------------------------ NSTEP = 3451 TIME(PS) = 3.451 TEMP(K) = 551.42 PRESS = 0.0 Etot = 3.6020 EKtot = 3.2873 EPtot = 0.3147 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2427 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5573 EAMBER (non-restraint) = -0.2427 ------------------------------------------------------------------------------ NSTEP = 3452 TIME(PS) = 3.452 TEMP(K) = 554.81 PRESS = 0.0 Etot = 3.6249 EKtot = 3.3075 EPtot = 0.3173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2429 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5603 EAMBER (non-restraint) = -0.2429 ------------------------------------------------------------------------------ NSTEP = 3453 TIME(PS) = 3.453 TEMP(K) = 536.32 PRESS = 0.0 Etot = 3.5174 EKtot = 3.1973 EPtot = 0.3201 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2432 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5632 EAMBER (non-restraint) = -0.2432 ------------------------------------------------------------------------------ NSTEP = 3454 TIME(PS) = 3.454 TEMP(K) = 533.72 PRESS = 0.0 Etot = 3.5045 EKtot = 3.1818 EPtot = 0.3227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2433 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5660 EAMBER (non-restraint) = -0.2433 ------------------------------------------------------------------------------ NSTEP = 3455 TIME(PS) = 3.455 TEMP(K) = 523.01 PRESS = 0.0 Etot = 3.4433 EKtot = 3.1179 EPtot = 0.3254 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2435 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5689 EAMBER (non-restraint) = -0.2435 ------------------------------------------------------------------------------ NSTEP = 3456 TIME(PS) = 3.456 TEMP(K) = 511.28 PRESS = 0.0 Etot = 3.3760 EKtot = 3.0480 EPtot = 0.3279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2437 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5716 EAMBER (non-restraint) = -0.2437 ------------------------------------------------------------------------------ NSTEP = 3457 TIME(PS) = 3.457 TEMP(K) = 525.37 PRESS = 0.0 Etot = 3.4625 EKtot = 3.1320 EPtot = 0.3305 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5744 EAMBER (non-restraint) = -0.2439 ------------------------------------------------------------------------------ NSTEP = 3458 TIME(PS) = 3.458 TEMP(K) = 532.09 PRESS = 0.0 Etot = 3.5051 EKtot = 3.1721 EPtot = 0.3330 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2441 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5770 EAMBER (non-restraint) = -0.2441 ------------------------------------------------------------------------------ NSTEP = 3459 TIME(PS) = 3.459 TEMP(K) = 534.25 PRESS = 0.0 Etot = 3.5205 EKtot = 3.1850 EPtot = 0.3355 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2442 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5797 EAMBER (non-restraint) = -0.2442 ------------------------------------------------------------------------------ NSTEP = 3460 TIME(PS) = 3.460 TEMP(K) = 529.99 PRESS = 0.0 Etot = 3.4977 EKtot = 3.1596 EPtot = 0.3381 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2444 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5825 EAMBER (non-restraint) = -0.2444 ------------------------------------------------------------------------------ NSTEP = 3461 TIME(PS) = 3.461 TEMP(K) = 520.39 PRESS = 0.0 Etot = 3.4431 EKtot = 3.1024 EPtot = 0.3407 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2445 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5852 EAMBER (non-restraint) = -0.2445 ------------------------------------------------------------------------------ NSTEP = 3462 TIME(PS) = 3.462 TEMP(K) = 523.05 PRESS = 0.0 Etot = 3.4615 EKtot = 3.1182 EPtot = 0.3433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2447 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5879 EAMBER (non-restraint) = -0.2447 ------------------------------------------------------------------------------ NSTEP = 3463 TIME(PS) = 3.463 TEMP(K) = 531.18 PRESS = 0.0 Etot = 3.5126 EKtot = 3.1667 EPtot = 0.3459 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5907 EAMBER (non-restraint) = -0.2448 ------------------------------------------------------------------------------ NSTEP = 3464 TIME(PS) = 3.464 TEMP(K) = 527.21 PRESS = 0.0 Etot = 3.4914 EKtot = 3.1430 EPtot = 0.3484 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2449 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5934 EAMBER (non-restraint) = -0.2449 ------------------------------------------------------------------------------ NSTEP = 3465 TIME(PS) = 3.465 TEMP(K) = 495.32 PRESS = 0.0 Etot = 3.3039 EKtot = 2.9529 EPtot = 0.3510 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2451 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5961 EAMBER (non-restraint) = -0.2451 ------------------------------------------------------------------------------ NSTEP = 3466 TIME(PS) = 3.466 TEMP(K) = 476.27 PRESS = 0.0 Etot = 3.1928 EKtot = 2.8393 EPtot = 0.3535 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5987 EAMBER (non-restraint) = -0.2452 ------------------------------------------------------------------------------ NSTEP = 3467 TIME(PS) = 3.467 TEMP(K) = 462.10 PRESS = 0.0 Etot = 3.1109 EKtot = 2.7548 EPtot = 0.3560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2453 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6013 EAMBER (non-restraint) = -0.2453 ------------------------------------------------------------------------------ NSTEP = 3468 TIME(PS) = 3.468 TEMP(K) = 456.80 PRESS = 0.0 Etot = 3.0816 EKtot = 2.7232 EPtot = 0.3584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2454 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6038 EAMBER (non-restraint) = -0.2454 ------------------------------------------------------------------------------ NSTEP = 3469 TIME(PS) = 3.469 TEMP(K) = 482.28 PRESS = 0.0 Etot = 3.2360 EKtot = 2.8751 EPtot = 0.3609 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2456 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6064 EAMBER (non-restraint) = -0.2456 ------------------------------------------------------------------------------ NSTEP = 3470 TIME(PS) = 3.470 TEMP(K) = 504.30 PRESS = 0.0 Etot = 3.3698 EKtot = 3.0064 EPtot = 0.3633 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2457 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6091 EAMBER (non-restraint) = -0.2457 ------------------------------------------------------------------------------ NSTEP = 3471 TIME(PS) = 3.471 TEMP(K) = 503.30 PRESS = 0.0 Etot = 3.3664 EKtot = 3.0004 EPtot = 0.3659 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2459 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6118 EAMBER (non-restraint) = -0.2459 ------------------------------------------------------------------------------ NSTEP = 3472 TIME(PS) = 3.472 TEMP(K) = 494.93 PRESS = 0.0 Etot = 3.3191 EKtot = 2.9506 EPtot = 0.3685 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2461 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6146 EAMBER (non-restraint) = -0.2461 ------------------------------------------------------------------------------ NSTEP = 3473 TIME(PS) = 3.473 TEMP(K) = 495.47 PRESS = 0.0 Etot = 3.3249 EKtot = 2.9538 EPtot = 0.3711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2462 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6174 EAMBER (non-restraint) = -0.2462 ------------------------------------------------------------------------------ NSTEP = 3474 TIME(PS) = 3.474 TEMP(K) = 490.34 PRESS = 0.0 Etot = 3.2971 EKtot = 2.9232 EPtot = 0.3739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2464 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6203 EAMBER (non-restraint) = -0.2464 ------------------------------------------------------------------------------ NSTEP = 3475 TIME(PS) = 3.475 TEMP(K) = 470.18 PRESS = 0.0 Etot = 3.1797 EKtot = 2.8030 EPtot = 0.3767 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2465 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6232 EAMBER (non-restraint) = -0.2465 ------------------------------------------------------------------------------ NSTEP = 3476 TIME(PS) = 3.476 TEMP(K) = 446.59 PRESS = 0.0 Etot = 3.0420 EKtot = 2.6624 EPtot = 0.3796 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2466 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6262 EAMBER (non-restraint) = -0.2466 ------------------------------------------------------------------------------ NSTEP = 3477 TIME(PS) = 3.477 TEMP(K) = 435.12 PRESS = 0.0 Etot = 2.9762 EKtot = 2.5940 EPtot = 0.3822 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2467 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6289 EAMBER (non-restraint) = -0.2467 ------------------------------------------------------------------------------ NSTEP = 3478 TIME(PS) = 3.478 TEMP(K) = 441.80 PRESS = 0.0 Etot = 3.0188 EKtot = 2.6338 EPtot = 0.3850 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2468 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6318 EAMBER (non-restraint) = -0.2468 ------------------------------------------------------------------------------ NSTEP = 3479 TIME(PS) = 3.479 TEMP(K) = 462.83 PRESS = 0.0 Etot = 3.1471 EKtot = 2.7592 EPtot = 0.3879 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2470 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6349 EAMBER (non-restraint) = -0.2470 ------------------------------------------------------------------------------ NSTEP = 3480 TIME(PS) = 3.480 TEMP(K) = 475.13 PRESS = 0.0 Etot = 3.2235 EKtot = 2.8325 EPtot = 0.3910 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2471 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6380 EAMBER (non-restraint) = -0.2471 ------------------------------------------------------------------------------ NSTEP = 3481 TIME(PS) = 3.481 TEMP(K) = 491.41 PRESS = 0.0 Etot = 3.3238 EKtot = 2.9296 EPtot = 0.3942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2472 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6414 EAMBER (non-restraint) = -0.2472 ------------------------------------------------------------------------------ NSTEP = 3482 TIME(PS) = 3.482 TEMP(K) = 496.69 PRESS = 0.0 Etot = 3.3585 EKtot = 2.9611 EPtot = 0.3975 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2473 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6447 EAMBER (non-restraint) = -0.2473 ------------------------------------------------------------------------------ NSTEP = 3483 TIME(PS) = 3.483 TEMP(K) = 497.07 PRESS = 0.0 Etot = 3.3641 EKtot = 2.9633 EPtot = 0.4008 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2474 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6482 EAMBER (non-restraint) = -0.2474 ------------------------------------------------------------------------------ NSTEP = 3484 TIME(PS) = 3.484 TEMP(K) = 481.93 PRESS = 0.0 Etot = 3.2773 EKtot = 2.8731 EPtot = 0.4042 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2474 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6517 EAMBER (non-restraint) = -0.2474 ------------------------------------------------------------------------------ NSTEP = 3485 TIME(PS) = 3.485 TEMP(K) = 462.12 PRESS = 0.0 Etot = 3.1624 EKtot = 2.7549 EPtot = 0.4074 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2476 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6550 EAMBER (non-restraint) = -0.2476 ------------------------------------------------------------------------------ NSTEP = 3486 TIME(PS) = 3.486 TEMP(K) = 480.38 PRESS = 0.0 Etot = 3.2745 EKtot = 2.8638 EPtot = 0.4106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2477 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6583 EAMBER (non-restraint) = -0.2477 ------------------------------------------------------------------------------ NSTEP = 3487 TIME(PS) = 3.487 TEMP(K) = 490.61 PRESS = 0.0 Etot = 3.3387 EKtot = 2.9248 EPtot = 0.4139 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6617 EAMBER (non-restraint) = -0.2478 ------------------------------------------------------------------------------ NSTEP = 3488 TIME(PS) = 3.488 TEMP(K) = 500.72 PRESS = 0.0 Etot = 3.4024 EKtot = 2.9851 EPtot = 0.4173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6651 EAMBER (non-restraint) = -0.2478 ------------------------------------------------------------------------------ NSTEP = 3489 TIME(PS) = 3.489 TEMP(K) = 521.87 PRESS = 0.0 Etot = 3.5319 EKtot = 3.1112 EPtot = 0.4207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6685 EAMBER (non-restraint) = -0.2479 ------------------------------------------------------------------------------ NSTEP = 3490 TIME(PS) = 3.490 TEMP(K) = 534.52 PRESS = 0.0 Etot = 3.6107 EKtot = 3.1866 EPtot = 0.4241 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6720 EAMBER (non-restraint) = -0.2479 ------------------------------------------------------------------------------ NSTEP = 3491 TIME(PS) = 3.491 TEMP(K) = 561.30 PRESS = 0.0 Etot = 3.7737 EKtot = 3.3462 EPtot = 0.4275 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6754 EAMBER (non-restraint) = -0.2479 ------------------------------------------------------------------------------ NSTEP = 3492 TIME(PS) = 3.492 TEMP(K) = 570.06 PRESS = 0.0 Etot = 3.8294 EKtot = 3.3985 EPtot = 0.4309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6789 EAMBER (non-restraint) = -0.2480 ------------------------------------------------------------------------------ NSTEP = 3493 TIME(PS) = 3.493 TEMP(K) = 566.45 PRESS = 0.0 Etot = 3.8112 EKtot = 3.3769 EPtot = 0.4343 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6823 EAMBER (non-restraint) = -0.2480 ------------------------------------------------------------------------------ NSTEP = 3494 TIME(PS) = 3.494 TEMP(K) = 583.75 PRESS = 0.0 Etot = 3.9177 EKtot = 3.4800 EPtot = 0.4376 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2481 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6857 EAMBER (non-restraint) = -0.2481 ------------------------------------------------------------------------------ NSTEP = 3495 TIME(PS) = 3.495 TEMP(K) = 599.66 PRESS = 0.0 Etot = 4.0158 EKtot = 3.5749 EPtot = 0.4409 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2482 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6891 EAMBER (non-restraint) = -0.2482 ------------------------------------------------------------------------------ NSTEP = 3496 TIME(PS) = 3.496 TEMP(K) = 597.10 PRESS = 0.0 Etot = 4.0038 EKtot = 3.5597 EPtot = 0.4441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2482 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6924 EAMBER (non-restraint) = -0.2482 ------------------------------------------------------------------------------ NSTEP = 3497 TIME(PS) = 3.497 TEMP(K) = 599.32 PRESS = 0.0 Etot = 4.0202 EKtot = 3.5729 EPtot = 0.4473 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2483 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6956 EAMBER (non-restraint) = -0.2483 ------------------------------------------------------------------------------ NSTEP = 3498 TIME(PS) = 3.498 TEMP(K) = 611.37 PRESS = 0.0 Etot = 4.0952 EKtot = 3.6447 EPtot = 0.4505 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2485 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6989 EAMBER (non-restraint) = -0.2485 ------------------------------------------------------------------------------ NSTEP = 3499 TIME(PS) = 3.499 TEMP(K) = 609.89 PRESS = 0.0 Etot = 4.0897 EKtot = 3.6359 EPtot = 0.4538 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2485 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7023 EAMBER (non-restraint) = -0.2485 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 3.500 TEMP(K) = 598.50 PRESS = 0.0 Etot = 4.0251 EKtot = 3.5680 EPtot = 0.4571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7057 EAMBER (non-restraint) = -0.2486 ------------------------------------------------------------------------------ NSTEP = 3501 TIME(PS) = 3.501 TEMP(K) = 593.06 PRESS = 0.0 Etot = 3.9958 EKtot = 3.5356 EPtot = 0.4603 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7089 EAMBER (non-restraint) = -0.2486 ------------------------------------------------------------------------------ NSTEP = 3502 TIME(PS) = 3.502 TEMP(K) = 597.20 PRESS = 0.0 Etot = 4.0238 EKtot = 3.5603 EPtot = 0.4636 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2487 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7122 EAMBER (non-restraint) = -0.2487 ------------------------------------------------------------------------------ NSTEP = 3503 TIME(PS) = 3.503 TEMP(K) = 600.57 PRESS = 0.0 Etot = 4.0472 EKtot = 3.5804 EPtot = 0.4668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2487 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7155 EAMBER (non-restraint) = -0.2487 ------------------------------------------------------------------------------ NSTEP = 3504 TIME(PS) = 3.504 TEMP(K) = 581.08 PRESS = 0.0 Etot = 3.9343 EKtot = 3.4641 EPtot = 0.4701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2487 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7189 EAMBER (non-restraint) = -0.2487 ------------------------------------------------------------------------------ NSTEP = 3505 TIME(PS) = 3.505 TEMP(K) = 566.83 PRESS = 0.0 Etot = 3.8526 EKtot = 3.3792 EPtot = 0.4734 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7222 EAMBER (non-restraint) = -0.2488 ------------------------------------------------------------------------------ NSTEP = 3506 TIME(PS) = 3.506 TEMP(K) = 583.60 PRESS = 0.0 Etot = 3.9560 EKtot = 3.4792 EPtot = 0.4768 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7256 EAMBER (non-restraint) = -0.2488 ------------------------------------------------------------------------------ NSTEP = 3507 TIME(PS) = 3.507 TEMP(K) = 596.08 PRESS = 0.0 Etot = 4.0337 EKtot = 3.5536 EPtot = 0.4802 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7290 EAMBER (non-restraint) = -0.2488 ------------------------------------------------------------------------------ NSTEP = 3508 TIME(PS) = 3.508 TEMP(K) = 607.19 PRESS = 0.0 Etot = 4.1034 EKtot = 3.6198 EPtot = 0.4835 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2489 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7324 EAMBER (non-restraint) = -0.2489 ------------------------------------------------------------------------------ NSTEP = 3509 TIME(PS) = 3.509 TEMP(K) = 628.92 PRESS = 0.0 Etot = 4.2364 EKtot = 3.7493 EPtot = 0.4870 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2489 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7360 EAMBER (non-restraint) = -0.2489 ------------------------------------------------------------------------------ NSTEP = 3510 TIME(PS) = 3.510 TEMP(K) = 648.98 PRESS = 0.0 Etot = 4.3597 EKtot = 3.8690 EPtot = 0.4907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2489 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7396 EAMBER (non-restraint) = -0.2489 ------------------------------------------------------------------------------ NSTEP = 3511 TIME(PS) = 3.511 TEMP(K) = 664.62 PRESS = 0.0 Etot = 4.4566 EKtot = 3.9622 EPtot = 0.4944 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2490 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7434 EAMBER (non-restraint) = -0.2490 ------------------------------------------------------------------------------ NSTEP = 3512 TIME(PS) = 3.512 TEMP(K) = 666.63 PRESS = 0.0 Etot = 4.4722 EKtot = 3.9741 EPtot = 0.4981 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2490 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7471 EAMBER (non-restraint) = -0.2490 ------------------------------------------------------------------------------ NSTEP = 3513 TIME(PS) = 3.513 TEMP(K) = 656.92 PRESS = 0.0 Etot = 4.4180 EKtot = 3.9163 EPtot = 0.5017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7508 EAMBER (non-restraint) = -0.2491 ------------------------------------------------------------------------------ NSTEP = 3514 TIME(PS) = 3.514 TEMP(K) = 637.95 PRESS = 0.0 Etot = 4.3085 EKtot = 3.8032 EPtot = 0.5053 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7544 EAMBER (non-restraint) = -0.2491 ------------------------------------------------------------------------------ NSTEP = 3515 TIME(PS) = 3.515 TEMP(K) = 625.87 PRESS = 0.0 Etot = 4.2399 EKtot = 3.7312 EPtot = 0.5087 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7578 EAMBER (non-restraint) = -0.2491 ------------------------------------------------------------------------------ NSTEP = 3516 TIME(PS) = 3.516 TEMP(K) = 621.24 PRESS = 0.0 Etot = 4.2157 EKtot = 3.7036 EPtot = 0.5121 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7612 EAMBER (non-restraint) = -0.2491 ------------------------------------------------------------------------------ NSTEP = 3517 TIME(PS) = 3.517 TEMP(K) = 618.75 PRESS = 0.0 Etot = 4.2042 EKtot = 3.6887 EPtot = 0.5155 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7646 EAMBER (non-restraint) = -0.2491 ------------------------------------------------------------------------------ NSTEP = 3518 TIME(PS) = 3.518 TEMP(K) = 622.08 PRESS = 0.0 Etot = 4.2275 EKtot = 3.7086 EPtot = 0.5190 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7681 EAMBER (non-restraint) = -0.2492 ------------------------------------------------------------------------------ NSTEP = 3519 TIME(PS) = 3.519 TEMP(K) = 614.62 PRESS = 0.0 Etot = 4.1864 EKtot = 3.6641 EPtot = 0.5223 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7715 EAMBER (non-restraint) = -0.2491 ------------------------------------------------------------------------------ NSTEP = 3520 TIME(PS) = 3.520 TEMP(K) = 618.51 PRESS = 0.0 Etot = 4.2132 EKtot = 3.6873 EPtot = 0.5259 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7750 EAMBER (non-restraint) = -0.2491 ------------------------------------------------------------------------------ NSTEP = 3521 TIME(PS) = 3.521 TEMP(K) = 629.70 PRESS = 0.0 Etot = 4.2835 EKtot = 3.7540 EPtot = 0.5295 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7786 EAMBER (non-restraint) = -0.2491 ------------------------------------------------------------------------------ NSTEP = 3522 TIME(PS) = 3.522 TEMP(K) = 617.35 PRESS = 0.0 Etot = 4.2136 EKtot = 3.6804 EPtot = 0.5332 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2490 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7822 EAMBER (non-restraint) = -0.2490 ------------------------------------------------------------------------------ NSTEP = 3523 TIME(PS) = 3.523 TEMP(K) = 592.76 PRESS = 0.0 Etot = 4.0706 EKtot = 3.5338 EPtot = 0.5368 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2490 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7858 EAMBER (non-restraint) = -0.2490 ------------------------------------------------------------------------------ NSTEP = 3524 TIME(PS) = 3.524 TEMP(K) = 596.36 PRESS = 0.0 Etot = 4.0958 EKtot = 3.5552 EPtot = 0.5405 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2489 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7894 EAMBER (non-restraint) = -0.2489 ------------------------------------------------------------------------------ NSTEP = 3525 TIME(PS) = 3.525 TEMP(K) = 607.20 PRESS = 0.0 Etot = 4.1643 EKtot = 3.6199 EPtot = 0.5444 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7932 EAMBER (non-restraint) = -0.2488 ------------------------------------------------------------------------------ NSTEP = 3526 TIME(PS) = 3.526 TEMP(K) = 603.07 PRESS = 0.0 Etot = 4.1434 EKtot = 3.5952 EPtot = 0.5482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7970 EAMBER (non-restraint) = -0.2488 ------------------------------------------------------------------------------ NSTEP = 3527 TIME(PS) = 3.527 TEMP(K) = 605.32 PRESS = 0.0 Etot = 4.1604 EKtot = 3.6086 EPtot = 0.5518 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8005 EAMBER (non-restraint) = -0.2488 ------------------------------------------------------------------------------ NSTEP = 3528 TIME(PS) = 3.528 TEMP(K) = 617.83 PRESS = 0.0 Etot = 4.2386 EKtot = 3.6833 EPtot = 0.5554 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2487 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8041 EAMBER (non-restraint) = -0.2487 ------------------------------------------------------------------------------ NSTEP = 3529 TIME(PS) = 3.529 TEMP(K) = 617.14 PRESS = 0.0 Etot = 4.2382 EKtot = 3.6791 EPtot = 0.5591 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2487 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8078 EAMBER (non-restraint) = -0.2487 ------------------------------------------------------------------------------ NSTEP = 3530 TIME(PS) = 3.530 TEMP(K) = 614.60 PRESS = 0.0 Etot = 4.2267 EKtot = 3.6640 EPtot = 0.5628 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8113 EAMBER (non-restraint) = -0.2486 ------------------------------------------------------------------------------ NSTEP = 3531 TIME(PS) = 3.531 TEMP(K) = 604.11 PRESS = 0.0 Etot = 4.1680 EKtot = 3.6015 EPtot = 0.5665 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2485 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8150 EAMBER (non-restraint) = -0.2485 ------------------------------------------------------------------------------ NSTEP = 3532 TIME(PS) = 3.532 TEMP(K) = 604.80 PRESS = 0.0 Etot = 4.1759 EKtot = 3.6055 EPtot = 0.5703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2484 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8187 EAMBER (non-restraint) = -0.2484 ------------------------------------------------------------------------------ NSTEP = 3533 TIME(PS) = 3.533 TEMP(K) = 635.33 PRESS = 0.0 Etot = 4.3618 EKtot = 3.7876 EPtot = 0.5742 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2483 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8225 EAMBER (non-restraint) = -0.2483 ------------------------------------------------------------------------------ NSTEP = 3534 TIME(PS) = 3.534 TEMP(K) = 645.99 PRESS = 0.0 Etot = 4.4294 EKtot = 3.8511 EPtot = 0.5782 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2481 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8264 EAMBER (non-restraint) = -0.2481 ------------------------------------------------------------------------------ NSTEP = 3535 TIME(PS) = 3.535 TEMP(K) = 643.16 PRESS = 0.0 Etot = 4.4164 EKtot = 3.8342 EPtot = 0.5822 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8302 EAMBER (non-restraint) = -0.2480 ------------------------------------------------------------------------------ NSTEP = 3536 TIME(PS) = 3.536 TEMP(K) = 656.70 PRESS = 0.0 Etot = 4.5012 EKtot = 3.9150 EPtot = 0.5863 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8341 EAMBER (non-restraint) = -0.2478 ------------------------------------------------------------------------------ NSTEP = 3537 TIME(PS) = 3.537 TEMP(K) = 654.97 PRESS = 0.0 Etot = 4.4949 EKtot = 3.9047 EPtot = 0.5903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2477 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8380 EAMBER (non-restraint) = -0.2477 ------------------------------------------------------------------------------ NSTEP = 3538 TIME(PS) = 3.538 TEMP(K) = 637.68 PRESS = 0.0 Etot = 4.3957 EKtot = 3.8016 EPtot = 0.5941 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2476 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8417 EAMBER (non-restraint) = -0.2476 ------------------------------------------------------------------------------ NSTEP = 3539 TIME(PS) = 3.539 TEMP(K) = 629.80 PRESS = 0.0 Etot = 4.3525 EKtot = 3.7546 EPtot = 0.5979 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8454 EAMBER (non-restraint) = -0.2475 ------------------------------------------------------------------------------ NSTEP = 3540 TIME(PS) = 3.540 TEMP(K) = 635.09 PRESS = 0.0 Etot = 4.3878 EKtot = 3.7861 EPtot = 0.6017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8492 EAMBER (non-restraint) = -0.2475 ------------------------------------------------------------------------------ NSTEP = 3541 TIME(PS) = 3.541 TEMP(K) = 654.82 PRESS = 0.0 Etot = 4.5094 EKtot = 3.9038 EPtot = 0.6056 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2474 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8531 EAMBER (non-restraint) = -0.2474 ------------------------------------------------------------------------------ NSTEP = 3542 TIME(PS) = 3.542 TEMP(K) = 670.52 PRESS = 0.0 Etot = 4.6071 EKtot = 3.9973 EPtot = 0.6098 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2473 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8571 EAMBER (non-restraint) = -0.2473 ------------------------------------------------------------------------------ NSTEP = 3543 TIME(PS) = 3.543 TEMP(K) = 671.70 PRESS = 0.0 Etot = 4.6184 EKtot = 4.0044 EPtot = 0.6140 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2472 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8612 EAMBER (non-restraint) = -0.2472 ------------------------------------------------------------------------------ NSTEP = 3544 TIME(PS) = 3.544 TEMP(K) = 653.67 PRESS = 0.0 Etot = 4.5151 EKtot = 3.8969 EPtot = 0.6182 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2471 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8653 EAMBER (non-restraint) = -0.2471 ------------------------------------------------------------------------------ NSTEP = 3545 TIME(PS) = 3.545 TEMP(K) = 650.62 PRESS = 0.0 Etot = 4.5010 EKtot = 3.8787 EPtot = 0.6223 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2470 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8692 EAMBER (non-restraint) = -0.2470 ------------------------------------------------------------------------------ NSTEP = 3546 TIME(PS) = 3.546 TEMP(K) = 674.35 PRESS = 0.0 Etot = 4.6467 EKtot = 4.0202 EPtot = 0.6265 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8734 EAMBER (non-restraint) = -0.2469 ------------------------------------------------------------------------------ NSTEP = 3547 TIME(PS) = 3.547 TEMP(K) = 675.13 PRESS = 0.0 Etot = 4.6557 EKtot = 4.0249 EPtot = 0.6309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2468 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8777 EAMBER (non-restraint) = -0.2468 ------------------------------------------------------------------------------ NSTEP = 3548 TIME(PS) = 3.548 TEMP(K) = 660.58 PRESS = 0.0 Etot = 4.5732 EKtot = 3.9381 EPtot = 0.6352 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2467 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8819 EAMBER (non-restraint) = -0.2467 ------------------------------------------------------------------------------ NSTEP = 3549 TIME(PS) = 3.549 TEMP(K) = 653.45 PRESS = 0.0 Etot = 4.5349 EKtot = 3.8956 EPtot = 0.6393 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2467 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8860 EAMBER (non-restraint) = -0.2467 ------------------------------------------------------------------------------ NSTEP = 3550 TIME(PS) = 3.550 TEMP(K) = 651.38 PRESS = 0.0 Etot = 4.5268 EKtot = 3.8832 EPtot = 0.6436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2466 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8901 EAMBER (non-restraint) = -0.2466 ------------------------------------------------------------------------------ NSTEP = 3551 TIME(PS) = 3.551 TEMP(K) = 665.73 PRESS = 0.0 Etot = 4.6166 EKtot = 3.9688 EPtot = 0.6478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2465 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8943 EAMBER (non-restraint) = -0.2465 ------------------------------------------------------------------------------ NSTEP = 3552 TIME(PS) = 3.552 TEMP(K) = 664.33 PRESS = 0.0 Etot = 4.6126 EKtot = 3.9604 EPtot = 0.6521 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2464 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8985 EAMBER (non-restraint) = -0.2464 ------------------------------------------------------------------------------ NSTEP = 3553 TIME(PS) = 3.553 TEMP(K) = 654.98 PRESS = 0.0 Etot = 4.5611 EKtot = 3.9047 EPtot = 0.6564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2462 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9027 EAMBER (non-restraint) = -0.2462 ------------------------------------------------------------------------------ NSTEP = 3554 TIME(PS) = 3.554 TEMP(K) = 672.47 PRESS = 0.0 Etot = 4.6698 EKtot = 4.0090 EPtot = 0.6608 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2461 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9069 EAMBER (non-restraint) = -0.2461 ------------------------------------------------------------------------------ NSTEP = 3555 TIME(PS) = 3.555 TEMP(K) = 698.95 PRESS = 0.0 Etot = 4.8321 EKtot = 4.1668 EPtot = 0.6653 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2459 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9112 EAMBER (non-restraint) = -0.2459 ------------------------------------------------------------------------------ NSTEP = 3556 TIME(PS) = 3.556 TEMP(K) = 711.69 PRESS = 0.0 Etot = 4.9126 EKtot = 4.2428 EPtot = 0.6697 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2457 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9155 EAMBER (non-restraint) = -0.2457 ------------------------------------------------------------------------------ NSTEP = 3557 TIME(PS) = 3.557 TEMP(K) = 729.24 PRESS = 0.0 Etot = 5.0216 EKtot = 4.3474 EPtot = 0.6742 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2455 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9197 EAMBER (non-restraint) = -0.2455 ------------------------------------------------------------------------------ NSTEP = 3558 TIME(PS) = 3.558 TEMP(K) = 741.92 PRESS = 0.0 Etot = 5.1019 EKtot = 4.4230 EPtot = 0.6788 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2454 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9242 EAMBER (non-restraint) = -0.2454 ------------------------------------------------------------------------------ NSTEP = 3559 TIME(PS) = 3.559 TEMP(K) = 742.96 PRESS = 0.0 Etot = 5.1127 EKtot = 4.4292 EPtot = 0.6835 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9287 EAMBER (non-restraint) = -0.2452 ------------------------------------------------------------------------------ NSTEP = 3560 TIME(PS) = 3.560 TEMP(K) = 757.42 PRESS = 0.0 Etot = 5.2037 EKtot = 4.5154 EPtot = 0.6883 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2451 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9333 EAMBER (non-restraint) = -0.2451 ------------------------------------------------------------------------------ NSTEP = 3561 TIME(PS) = 3.561 TEMP(K) = 759.50 PRESS = 0.0 Etot = 5.2209 EKtot = 4.5278 EPtot = 0.6931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2449 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9380 EAMBER (non-restraint) = -0.2449 ------------------------------------------------------------------------------ NSTEP = 3562 TIME(PS) = 3.562 TEMP(K) = 751.80 PRESS = 0.0 Etot = 5.1797 EKtot = 4.4819 EPtot = 0.6978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9426 EAMBER (non-restraint) = -0.2448 ------------------------------------------------------------------------------ NSTEP = 3563 TIME(PS) = 3.563 TEMP(K) = 755.77 PRESS = 0.0 Etot = 5.2082 EKtot = 4.5056 EPtot = 0.7026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2447 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9472 EAMBER (non-restraint) = -0.2447 ------------------------------------------------------------------------------ NSTEP = 3564 TIME(PS) = 3.564 TEMP(K) = 751.30 PRESS = 0.0 Etot = 5.1865 EKtot = 4.4789 EPtot = 0.7075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2446 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9521 EAMBER (non-restraint) = -0.2446 ------------------------------------------------------------------------------ NSTEP = 3565 TIME(PS) = 3.565 TEMP(K) = 759.66 PRESS = 0.0 Etot = 5.2412 EKtot = 4.5288 EPtot = 0.7124 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2445 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9569 EAMBER (non-restraint) = -0.2445 ------------------------------------------------------------------------------ NSTEP = 3566 TIME(PS) = 3.566 TEMP(K) = 770.81 PRESS = 0.0 Etot = 5.3126 EKtot = 4.5952 EPtot = 0.7174 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9618 EAMBER (non-restraint) = -0.2443 ------------------------------------------------------------------------------ NSTEP = 3567 TIME(PS) = 3.567 TEMP(K) = 766.85 PRESS = 0.0 Etot = 5.2941 EKtot = 4.5717 EPtot = 0.7224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2442 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9667 EAMBER (non-restraint) = -0.2442 ------------------------------------------------------------------------------ NSTEP = 3568 TIME(PS) = 3.568 TEMP(K) = 777.67 PRESS = 0.0 Etot = 5.3637 EKtot = 4.6362 EPtot = 0.7276 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2441 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9717 EAMBER (non-restraint) = -0.2441 ------------------------------------------------------------------------------ NSTEP = 3569 TIME(PS) = 3.569 TEMP(K) = 788.48 PRESS = 0.0 Etot = 5.4334 EKtot = 4.7006 EPtot = 0.7328 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2440 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9767 EAMBER (non-restraint) = -0.2440 ------------------------------------------------------------------------------ NSTEP = 3570 TIME(PS) = 3.570 TEMP(K) = 798.67 PRESS = 0.0 Etot = 5.4993 EKtot = 4.7613 EPtot = 0.7380 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9818 EAMBER (non-restraint) = -0.2439 ------------------------------------------------------------------------------ NSTEP = 3571 TIME(PS) = 3.571 TEMP(K) = 824.44 PRESS = 0.0 Etot = 5.6583 EKtot = 4.9150 EPtot = 0.7433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2437 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9871 EAMBER (non-restraint) = -0.2437 ------------------------------------------------------------------------------ NSTEP = 3572 TIME(PS) = 3.572 TEMP(K) = 834.93 PRESS = 0.0 Etot = 5.7263 EKtot = 4.9775 EPtot = 0.7488 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2436 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9924 EAMBER (non-restraint) = -0.2436 ------------------------------------------------------------------------------ NSTEP = 3573 TIME(PS) = 3.573 TEMP(K) = 825.74 PRESS = 0.0 Etot = 5.6769 EKtot = 4.9227 EPtot = 0.7542 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2435 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9977 EAMBER (non-restraint) = -0.2435 ------------------------------------------------------------------------------ NSTEP = 3574 TIME(PS) = 3.574 TEMP(K) = 822.13 PRESS = 0.0 Etot = 5.6609 EKtot = 4.9012 EPtot = 0.7597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2434 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0031 EAMBER (non-restraint) = -0.2434 ------------------------------------------------------------------------------ NSTEP = 3575 TIME(PS) = 3.575 TEMP(K) = 811.38 PRESS = 0.0 Etot = 5.6024 EKtot = 4.8371 EPtot = 0.7653 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2432 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0085 EAMBER (non-restraint) = -0.2432 ------------------------------------------------------------------------------ NSTEP = 3576 TIME(PS) = 3.576 TEMP(K) = 804.52 PRESS = 0.0 Etot = 5.5670 EKtot = 4.7962 EPtot = 0.7708 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0139 EAMBER (non-restraint) = -0.2431 ------------------------------------------------------------------------------ NSTEP = 3577 TIME(PS) = 3.577 TEMP(K) = 791.73 PRESS = 0.0 Etot = 5.4962 EKtot = 4.7199 EPtot = 0.7762 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2430 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0192 EAMBER (non-restraint) = -0.2430 ------------------------------------------------------------------------------ NSTEP = 3578 TIME(PS) = 3.578 TEMP(K) = 773.41 PRESS = 0.0 Etot = 5.3922 EKtot = 4.6107 EPtot = 0.7815 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2429 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0244 EAMBER (non-restraint) = -0.2429 ------------------------------------------------------------------------------ NSTEP = 3579 TIME(PS) = 3.579 TEMP(K) = 768.87 PRESS = 0.0 Etot = 5.3705 EKtot = 4.5837 EPtot = 0.7868 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2427 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0295 EAMBER (non-restraint) = -0.2427 ------------------------------------------------------------------------------ NSTEP = 3580 TIME(PS) = 3.580 TEMP(K) = 770.17 PRESS = 0.0 Etot = 5.3835 EKtot = 4.5915 EPtot = 0.7921 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2426 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0347 EAMBER (non-restraint) = -0.2426 ------------------------------------------------------------------------------ NSTEP = 3581 TIME(PS) = 3.581 TEMP(K) = 763.18 PRESS = 0.0 Etot = 5.3471 EKtot = 4.5497 EPtot = 0.7973 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2425 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0399 EAMBER (non-restraint) = -0.2425 ------------------------------------------------------------------------------ NSTEP = 3582 TIME(PS) = 3.582 TEMP(K) = 764.26 PRESS = 0.0 Etot = 5.3589 EKtot = 4.5562 EPtot = 0.8027 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0451 EAMBER (non-restraint) = -0.2424 ------------------------------------------------------------------------------ NSTEP = 3583 TIME(PS) = 3.583 TEMP(K) = 769.93 PRESS = 0.0 Etot = 5.3983 EKtot = 4.5900 EPtot = 0.8083 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2423 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0506 EAMBER (non-restraint) = -0.2423 ------------------------------------------------------------------------------ NSTEP = 3584 TIME(PS) = 3.584 TEMP(K) = 764.36 PRESS = 0.0 Etot = 5.3705 EKtot = 4.5568 EPtot = 0.8137 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0559 EAMBER (non-restraint) = -0.2422 ------------------------------------------------------------------------------ NSTEP = 3585 TIME(PS) = 3.585 TEMP(K) = 744.19 PRESS = 0.0 Etot = 5.2557 EKtot = 4.4366 EPtot = 0.8191 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2421 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0613 EAMBER (non-restraint) = -0.2421 ------------------------------------------------------------------------------ NSTEP = 3586 TIME(PS) = 3.586 TEMP(K) = 721.05 PRESS = 0.0 Etot = 5.1231 EKtot = 4.2986 EPtot = 0.8245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2420 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0666 EAMBER (non-restraint) = -0.2420 ------------------------------------------------------------------------------ NSTEP = 3587 TIME(PS) = 3.587 TEMP(K) = 695.51 PRESS = 0.0 Etot = 4.9763 EKtot = 4.1463 EPtot = 0.8300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0719 EAMBER (non-restraint) = -0.2419 ------------------------------------------------------------------------------ NSTEP = 3588 TIME(PS) = 3.588 TEMP(K) = 660.39 PRESS = 0.0 Etot = 4.7722 EKtot = 3.9370 EPtot = 0.8353 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2418 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0771 EAMBER (non-restraint) = -0.2418 ------------------------------------------------------------------------------ NSTEP = 3589 TIME(PS) = 3.589 TEMP(K) = 641.35 PRESS = 0.0 Etot = 4.6640 EKtot = 3.8234 EPtot = 0.8406 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2417 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0822 EAMBER (non-restraint) = -0.2417 ------------------------------------------------------------------------------ NSTEP = 3590 TIME(PS) = 3.590 TEMP(K) = 630.62 PRESS = 0.0 Etot = 4.6054 EKtot = 3.7595 EPtot = 0.8459 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2416 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0875 EAMBER (non-restraint) = -0.2416 ------------------------------------------------------------------------------ NSTEP = 3591 TIME(PS) = 3.591 TEMP(K) = 630.23 PRESS = 0.0 Etot = 4.6084 EKtot = 3.7571 EPtot = 0.8513 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2415 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0928 EAMBER (non-restraint) = -0.2415 ------------------------------------------------------------------------------ NSTEP = 3592 TIME(PS) = 3.592 TEMP(K) = 620.70 PRESS = 0.0 Etot = 4.5569 EKtot = 3.7004 EPtot = 0.8565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2414 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0979 EAMBER (non-restraint) = -0.2414 ------------------------------------------------------------------------------ NSTEP = 3593 TIME(PS) = 3.593 TEMP(K) = 623.80 PRESS = 0.0 Etot = 4.5804 EKtot = 3.7188 EPtot = 0.8616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2413 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1029 EAMBER (non-restraint) = -0.2413 ------------------------------------------------------------------------------ NSTEP = 3594 TIME(PS) = 3.594 TEMP(K) = 638.13 PRESS = 0.0 Etot = 4.6712 EKtot = 3.8042 EPtot = 0.8669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1081 EAMBER (non-restraint) = -0.2412 ------------------------------------------------------------------------------ NSTEP = 3595 TIME(PS) = 3.595 TEMP(K) = 627.03 PRESS = 0.0 Etot = 4.6104 EKtot = 3.7381 EPtot = 0.8723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1134 EAMBER (non-restraint) = -0.2411 ------------------------------------------------------------------------------ NSTEP = 3596 TIME(PS) = 3.596 TEMP(K) = 623.45 PRESS = 0.0 Etot = 4.5943 EKtot = 3.7167 EPtot = 0.8775 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1186 EAMBER (non-restraint) = -0.2411 ------------------------------------------------------------------------------ NSTEP = 3597 TIME(PS) = 3.597 TEMP(K) = 630.59 PRESS = 0.0 Etot = 4.6422 EKtot = 3.7593 EPtot = 0.8828 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2410 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1239 EAMBER (non-restraint) = -0.2410 ------------------------------------------------------------------------------ NSTEP = 3598 TIME(PS) = 3.598 TEMP(K) = 646.84 PRESS = 0.0 Etot = 4.7444 EKtot = 3.8562 EPtot = 0.8882 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2410 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1292 EAMBER (non-restraint) = -0.2410 ------------------------------------------------------------------------------ NSTEP = 3599 TIME(PS) = 3.599 TEMP(K) = 663.05 PRESS = 0.0 Etot = 4.8464 EKtot = 3.9528 EPtot = 0.8936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2409 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1345 EAMBER (non-restraint) = -0.2409 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) = 658.31 PRESS = 0.0 Etot = 4.8236 EKtot = 3.9246 EPtot = 0.8990 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2408 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1399 EAMBER (non-restraint) = -0.2408 ------------------------------------------------------------------------------ NSTEP = 3601 TIME(PS) = 3.601 TEMP(K) = 648.62 PRESS = 0.0 Etot = 4.7711 EKtot = 3.8668 EPtot = 0.9043 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2408 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1451 EAMBER (non-restraint) = -0.2408 ------------------------------------------------------------------------------ NSTEP = 3602 TIME(PS) = 3.602 TEMP(K) = 646.00 PRESS = 0.0 Etot = 4.7607 EKtot = 3.8512 EPtot = 0.9096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2407 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1502 EAMBER (non-restraint) = -0.2407 ------------------------------------------------------------------------------ NSTEP = 3603 TIME(PS) = 3.603 TEMP(K) = 638.30 PRESS = 0.0 Etot = 4.7201 EKtot = 3.8053 EPtot = 0.9148 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1554 EAMBER (non-restraint) = -0.2406 ------------------------------------------------------------------------------ NSTEP = 3604 TIME(PS) = 3.604 TEMP(K) = 641.77 PRESS = 0.0 Etot = 4.7458 EKtot = 3.8260 EPtot = 0.9198 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2405 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1603 EAMBER (non-restraint) = -0.2405 ------------------------------------------------------------------------------ NSTEP = 3605 TIME(PS) = 3.605 TEMP(K) = 646.96 PRESS = 0.0 Etot = 4.7820 EKtot = 3.8569 EPtot = 0.9251 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2404 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1654 EAMBER (non-restraint) = -0.2404 ------------------------------------------------------------------------------ NSTEP = 3606 TIME(PS) = 3.606 TEMP(K) = 647.99 PRESS = 0.0 Etot = 4.7933 EKtot = 3.8630 EPtot = 0.9303 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2402 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1705 EAMBER (non-restraint) = -0.2402 ------------------------------------------------------------------------------ NSTEP = 3607 TIME(PS) = 3.607 TEMP(K) = 653.69 PRESS = 0.0 Etot = 4.8327 EKtot = 3.8970 EPtot = 0.9357 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1758 EAMBER (non-restraint) = -0.2401 ------------------------------------------------------------------------------ NSTEP = 3608 TIME(PS) = 3.608 TEMP(K) = 649.57 PRESS = 0.0 Etot = 4.8135 EKtot = 3.8724 EPtot = 0.9410 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1810 EAMBER (non-restraint) = -0.2400 ------------------------------------------------------------------------------ NSTEP = 3609 TIME(PS) = 3.609 TEMP(K) = 637.51 PRESS = 0.0 Etot = 4.7470 EKtot = 3.8006 EPtot = 0.9464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1863 EAMBER (non-restraint) = -0.2399 ------------------------------------------------------------------------------ NSTEP = 3610 TIME(PS) = 3.610 TEMP(K) = 627.22 PRESS = 0.0 Etot = 4.6907 EKtot = 3.7392 EPtot = 0.9515 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1913 EAMBER (non-restraint) = -0.2398 ------------------------------------------------------------------------------ NSTEP = 3611 TIME(PS) = 3.611 TEMP(K) = 623.20 PRESS = 0.0 Etot = 4.6720 EKtot = 3.7153 EPtot = 0.9567 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1965 EAMBER (non-restraint) = -0.2397 ------------------------------------------------------------------------------ NSTEP = 3612 TIME(PS) = 3.612 TEMP(K) = 608.87 PRESS = 0.0 Etot = 4.5919 EKtot = 3.6298 EPtot = 0.9620 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2017 EAMBER (non-restraint) = -0.2396 ------------------------------------------------------------------------------ NSTEP = 3613 TIME(PS) = 3.613 TEMP(K) = 579.47 PRESS = 0.0 Etot = 4.4219 EKtot = 3.4546 EPtot = 0.9673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2395 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2068 EAMBER (non-restraint) = -0.2395 ------------------------------------------------------------------------------ NSTEP = 3614 TIME(PS) = 3.614 TEMP(K) = 557.31 PRESS = 0.0 Etot = 4.2950 EKtot = 3.3224 EPtot = 0.9726 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2120 EAMBER (non-restraint) = -0.2394 ------------------------------------------------------------------------------ NSTEP = 3615 TIME(PS) = 3.615 TEMP(K) = 552.39 PRESS = 0.0 Etot = 4.2709 EKtot = 3.2931 EPtot = 0.9778 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2393 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2171 EAMBER (non-restraint) = -0.2393 ------------------------------------------------------------------------------ NSTEP = 3616 TIME(PS) = 3.616 TEMP(K) = 535.60 PRESS = 0.0 Etot = 4.1760 EKtot = 3.1930 EPtot = 0.9830 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2392 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2222 EAMBER (non-restraint) = -0.2392 ------------------------------------------------------------------------------ NSTEP = 3617 TIME(PS) = 3.617 TEMP(K) = 513.04 PRESS = 0.0 Etot = 4.0465 EKtot = 3.0585 EPtot = 0.9880 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2392 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2271 EAMBER (non-restraint) = -0.2392 ------------------------------------------------------------------------------ NSTEP = 3618 TIME(PS) = 3.618 TEMP(K) = 505.93 PRESS = 0.0 Etot = 4.0093 EKtot = 3.0161 EPtot = 0.9931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2322 EAMBER (non-restraint) = -0.2391 ------------------------------------------------------------------------------ NSTEP = 3619 TIME(PS) = 3.619 TEMP(K) = 505.09 PRESS = 0.0 Etot = 4.0094 EKtot = 3.0112 EPtot = 0.9983 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2372 EAMBER (non-restraint) = -0.2390 ------------------------------------------------------------------------------ NSTEP = 3620 TIME(PS) = 3.620 TEMP(K) = 513.76 PRESS = 0.0 Etot = 4.0664 EKtot = 3.0628 EPtot = 1.0036 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2389 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2424 EAMBER (non-restraint) = -0.2389 ------------------------------------------------------------------------------ NSTEP = 3621 TIME(PS) = 3.621 TEMP(K) = 527.95 PRESS = 0.0 Etot = 4.1564 EKtot = 3.1474 EPtot = 1.0090 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2388 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2478 EAMBER (non-restraint) = -0.2388 ------------------------------------------------------------------------------ NSTEP = 3622 TIME(PS) = 3.622 TEMP(K) = 537.41 PRESS = 0.0 Etot = 4.2184 EKtot = 3.2038 EPtot = 1.0146 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2386 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2532 EAMBER (non-restraint) = -0.2386 ------------------------------------------------------------------------------ NSTEP = 3623 TIME(PS) = 3.623 TEMP(K) = 524.13 PRESS = 0.0 Etot = 4.1449 EKtot = 3.1246 EPtot = 1.0203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2385 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2588 EAMBER (non-restraint) = -0.2385 ------------------------------------------------------------------------------ NSTEP = 3624 TIME(PS) = 3.624 TEMP(K) = 507.97 PRESS = 0.0 Etot = 4.0541 EKtot = 3.0283 EPtot = 1.0258 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2383 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2641 EAMBER (non-restraint) = -0.2383 ------------------------------------------------------------------------------ NSTEP = 3625 TIME(PS) = 3.625 TEMP(K) = 522.38 PRESS = 0.0 Etot = 4.1455 EKtot = 3.1142 EPtot = 1.0313 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2693 EAMBER (non-restraint) = -0.2381 ------------------------------------------------------------------------------ NSTEP = 3626 TIME(PS) = 3.626 TEMP(K) = 528.45 PRESS = 0.0 Etot = 4.1874 EKtot = 3.1504 EPtot = 1.0370 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2378 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2748 EAMBER (non-restraint) = -0.2378 ------------------------------------------------------------------------------ NSTEP = 3627 TIME(PS) = 3.627 TEMP(K) = 525.58 PRESS = 0.0 Etot = 4.1759 EKtot = 3.1333 EPtot = 1.0426 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2376 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2802 EAMBER (non-restraint) = -0.2376 ------------------------------------------------------------------------------ NSTEP = 3628 TIME(PS) = 3.628 TEMP(K) = 564.50 PRESS = 0.0 Etot = 4.4134 EKtot = 3.3653 EPtot = 1.0481 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2855 EAMBER (non-restraint) = -0.2373 ------------------------------------------------------------------------------ NSTEP = 3629 TIME(PS) = 3.629 TEMP(K) = 603.21 PRESS = 0.0 Etot = 4.6502 EKtot = 3.5961 EPtot = 1.0541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2911 EAMBER (non-restraint) = -0.2371 ------------------------------------------------------------------------------ NSTEP = 3630 TIME(PS) = 3.630 TEMP(K) = 613.65 PRESS = 0.0 Etot = 4.7183 EKtot = 3.6583 EPtot = 1.0599 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2967 EAMBER (non-restraint) = -0.2368 ------------------------------------------------------------------------------ NSTEP = 3631 TIME(PS) = 3.631 TEMP(K) = 611.49 PRESS = 0.0 Etot = 4.7112 EKtot = 3.6454 EPtot = 1.0658 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2365 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3023 EAMBER (non-restraint) = -0.2365 ------------------------------------------------------------------------------ NSTEP = 3632 TIME(PS) = 3.632 TEMP(K) = 603.68 PRESS = 0.0 Etot = 4.6703 EKtot = 3.5989 EPtot = 1.0715 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3077 EAMBER (non-restraint) = -0.2362 ------------------------------------------------------------------------------ NSTEP = 3633 TIME(PS) = 3.633 TEMP(K) = 599.60 PRESS = 0.0 Etot = 4.6518 EKtot = 3.5745 EPtot = 1.0773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3132 EAMBER (non-restraint) = -0.2359 ------------------------------------------------------------------------------ NSTEP = 3634 TIME(PS) = 3.634 TEMP(K) = 579.24 PRESS = 0.0 Etot = 4.5363 EKtot = 3.4532 EPtot = 1.0830 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3187 EAMBER (non-restraint) = -0.2357 ------------------------------------------------------------------------------ NSTEP = 3635 TIME(PS) = 3.635 TEMP(K) = 551.23 PRESS = 0.0 Etot = 4.3748 EKtot = 3.2862 EPtot = 1.0886 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3240 EAMBER (non-restraint) = -0.2354 ------------------------------------------------------------------------------ NSTEP = 3636 TIME(PS) = 3.636 TEMP(K) = 539.04 PRESS = 0.0 Etot = 4.3074 EKtot = 3.2135 EPtot = 1.0939 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3290 EAMBER (non-restraint) = -0.2351 ------------------------------------------------------------------------------ NSTEP = 3637 TIME(PS) = 3.637 TEMP(K) = 535.30 PRESS = 0.0 Etot = 4.2902 EKtot = 3.1912 EPtot = 1.0990 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3338 EAMBER (non-restraint) = -0.2348 ------------------------------------------------------------------------------ NSTEP = 3638 TIME(PS) = 3.638 TEMP(K) = 543.62 PRESS = 0.0 Etot = 4.3450 EKtot = 3.2409 EPtot = 1.1042 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2346 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3388 EAMBER (non-restraint) = -0.2346 ------------------------------------------------------------------------------ NSTEP = 3639 TIME(PS) = 3.639 TEMP(K) = 561.87 PRESS = 0.0 Etot = 4.4589 EKtot = 3.3496 EPtot = 1.1093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3437 EAMBER (non-restraint) = -0.2344 ------------------------------------------------------------------------------ NSTEP = 3640 TIME(PS) = 3.640 TEMP(K) = 557.28 PRESS = 0.0 Etot = 4.4368 EKtot = 3.3223 EPtot = 1.1145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3487 EAMBER (non-restraint) = -0.2342 ------------------------------------------------------------------------------ NSTEP = 3641 TIME(PS) = 3.641 TEMP(K) = 533.49 PRESS = 0.0 Etot = 4.3000 EKtot = 3.1804 EPtot = 1.1196 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3536 EAMBER (non-restraint) = -0.2340 ------------------------------------------------------------------------------ NSTEP = 3642 TIME(PS) = 3.642 TEMP(K) = 521.30 PRESS = 0.0 Etot = 4.2322 EKtot = 3.1078 EPtot = 1.1244 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3581 EAMBER (non-restraint) = -0.2338 ------------------------------------------------------------------------------ NSTEP = 3643 TIME(PS) = 3.643 TEMP(K) = 517.00 PRESS = 0.0 Etot = 4.2114 EKtot = 3.0821 EPtot = 1.1292 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2336 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3628 EAMBER (non-restraint) = -0.2336 ------------------------------------------------------------------------------ NSTEP = 3644 TIME(PS) = 3.644 TEMP(K) = 515.87 PRESS = 0.0 Etot = 4.2094 EKtot = 3.0754 EPtot = 1.1340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2333 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3673 EAMBER (non-restraint) = -0.2333 ------------------------------------------------------------------------------ NSTEP = 3645 TIME(PS) = 3.645 TEMP(K) = 512.57 PRESS = 0.0 Etot = 4.1946 EKtot = 3.0557 EPtot = 1.1388 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2331 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3719 EAMBER (non-restraint) = -0.2331 ------------------------------------------------------------------------------ NSTEP = 3646 TIME(PS) = 3.646 TEMP(K) = 501.63 PRESS = 0.0 Etot = 4.1342 EKtot = 2.9905 EPtot = 1.1437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2328 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3766 EAMBER (non-restraint) = -0.2328 ------------------------------------------------------------------------------ NSTEP = 3647 TIME(PS) = 3.647 TEMP(K) = 490.96 PRESS = 0.0 Etot = 4.0757 EKtot = 2.9269 EPtot = 1.1487 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2326 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3814 EAMBER (non-restraint) = -0.2326 ------------------------------------------------------------------------------ NSTEP = 3648 TIME(PS) = 3.648 TEMP(K) = 503.89 PRESS = 0.0 Etot = 4.1577 EKtot = 3.0040 EPtot = 1.1537 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2324 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3861 EAMBER (non-restraint) = -0.2324 ------------------------------------------------------------------------------ NSTEP = 3649 TIME(PS) = 3.649 TEMP(K) = 525.18 PRESS = 0.0 Etot = 4.2900 EKtot = 3.1309 EPtot = 1.1591 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2321 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3912 EAMBER (non-restraint) = -0.2321 ------------------------------------------------------------------------------ NSTEP = 3650 TIME(PS) = 3.650 TEMP(K) = 525.22 PRESS = 0.0 Etot = 4.2957 EKtot = 3.1311 EPtot = 1.1645 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2319 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3964 EAMBER (non-restraint) = -0.2319 ------------------------------------------------------------------------------ NSTEP = 3651 TIME(PS) = 3.651 TEMP(K) = 527.26 PRESS = 0.0 Etot = 4.3132 EKtot = 3.1433 EPtot = 1.1699 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4015 EAMBER (non-restraint) = -0.2316 ------------------------------------------------------------------------------ NSTEP = 3652 TIME(PS) = 3.652 TEMP(K) = 542.72 PRESS = 0.0 Etot = 4.4109 EKtot = 3.2355 EPtot = 1.1754 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2313 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4067 EAMBER (non-restraint) = -0.2313 ------------------------------------------------------------------------------ NSTEP = 3653 TIME(PS) = 3.653 TEMP(K) = 549.63 PRESS = 0.0 Etot = 4.4577 EKtot = 3.2767 EPtot = 1.1811 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2310 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4121 EAMBER (non-restraint) = -0.2310 ------------------------------------------------------------------------------ NSTEP = 3654 TIME(PS) = 3.654 TEMP(K) = 554.78 PRESS = 0.0 Etot = 4.4937 EKtot = 3.3074 EPtot = 1.1864 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4171 EAMBER (non-restraint) = -0.2307 ------------------------------------------------------------------------------ NSTEP = 3655 TIME(PS) = 3.655 TEMP(K) = 569.78 PRESS = 0.0 Etot = 4.5888 EKtot = 3.3968 EPtot = 1.1920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2305 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4225 EAMBER (non-restraint) = -0.2305 ------------------------------------------------------------------------------ NSTEP = 3656 TIME(PS) = 3.656 TEMP(K) = 568.52 PRESS = 0.0 Etot = 4.5871 EKtot = 3.3893 EPtot = 1.1978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2302 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4281 EAMBER (non-restraint) = -0.2302 ------------------------------------------------------------------------------ NSTEP = 3657 TIME(PS) = 3.657 TEMP(K) = 557.80 PRESS = 0.0 Etot = 4.5290 EKtot = 3.3253 EPtot = 1.2036 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2300 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4336 EAMBER (non-restraint) = -0.2300 ------------------------------------------------------------------------------ NSTEP = 3658 TIME(PS) = 3.658 TEMP(K) = 570.23 PRESS = 0.0 Etot = 4.6089 EKtot = 3.3994 EPtot = 1.2095 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4392 EAMBER (non-restraint) = -0.2297 ------------------------------------------------------------------------------ NSTEP = 3659 TIME(PS) = 3.659 TEMP(K) = 576.60 PRESS = 0.0 Etot = 4.6531 EKtot = 3.4374 EPtot = 1.2157 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4452 EAMBER (non-restraint) = -0.2295 ------------------------------------------------------------------------------ NSTEP = 3660 TIME(PS) = 3.660 TEMP(K) = 560.09 PRESS = 0.0 Etot = 4.5609 EKtot = 3.3390 EPtot = 1.2218 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2293 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4511 EAMBER (non-restraint) = -0.2293 ------------------------------------------------------------------------------ NSTEP = 3661 TIME(PS) = 3.661 TEMP(K) = 547.62 PRESS = 0.0 Etot = 4.4926 EKtot = 3.2647 EPtot = 1.2279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4570 EAMBER (non-restraint) = -0.2291 ------------------------------------------------------------------------------ NSTEP = 3662 TIME(PS) = 3.662 TEMP(K) = 524.76 PRESS = 0.0 Etot = 4.3624 EKtot = 3.1284 EPtot = 1.2340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4628 EAMBER (non-restraint) = -0.2288 ------------------------------------------------------------------------------ NSTEP = 3663 TIME(PS) = 3.663 TEMP(K) = 498.37 PRESS = 0.0 Etot = 4.2112 EKtot = 2.9711 EPtot = 1.2401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4687 EAMBER (non-restraint) = -0.2286 ------------------------------------------------------------------------------ NSTEP = 3664 TIME(PS) = 3.664 TEMP(K) = 483.75 PRESS = 0.0 Etot = 4.1300 EKtot = 2.8839 EPtot = 1.2461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4745 EAMBER (non-restraint) = -0.2284 ------------------------------------------------------------------------------ NSTEP = 3665 TIME(PS) = 3.665 TEMP(K) = 480.20 PRESS = 0.0 Etot = 4.1148 EKtot = 2.8627 EPtot = 1.2520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4803 EAMBER (non-restraint) = -0.2282 ------------------------------------------------------------------------------ NSTEP = 3666 TIME(PS) = 3.666 TEMP(K) = 482.71 PRESS = 0.0 Etot = 4.1359 EKtot = 2.8777 EPtot = 1.2582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4863 EAMBER (non-restraint) = -0.2281 ------------------------------------------------------------------------------ NSTEP = 3667 TIME(PS) = 3.667 TEMP(K) = 481.53 PRESS = 0.0 Etot = 4.1350 EKtot = 2.8707 EPtot = 1.2643 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4923 EAMBER (non-restraint) = -0.2280 ------------------------------------------------------------------------------ NSTEP = 3668 TIME(PS) = 3.668 TEMP(K) = 467.74 PRESS = 0.0 Etot = 4.0588 EKtot = 2.7884 EPtot = 1.2704 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4983 EAMBER (non-restraint) = -0.2279 ------------------------------------------------------------------------------ NSTEP = 3669 TIME(PS) = 3.669 TEMP(K) = 461.39 PRESS = 0.0 Etot = 4.0271 EKtot = 2.7506 EPtot = 1.2765 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5043 EAMBER (non-restraint) = -0.2278 ------------------------------------------------------------------------------ NSTEP = 3670 TIME(PS) = 3.670 TEMP(K) = 463.82 PRESS = 0.0 Etot = 4.0478 EKtot = 2.7651 EPtot = 1.2827 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5104 EAMBER (non-restraint) = -0.2277 ------------------------------------------------------------------------------ NSTEP = 3671 TIME(PS) = 3.671 TEMP(K) = 473.68 PRESS = 0.0 Etot = 4.1129 EKtot = 2.8239 EPtot = 1.2890 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5167 EAMBER (non-restraint) = -0.2276 ------------------------------------------------------------------------------ NSTEP = 3672 TIME(PS) = 3.672 TEMP(K) = 470.03 PRESS = 0.0 Etot = 4.0975 EKtot = 2.8021 EPtot = 1.2954 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5230 EAMBER (non-restraint) = -0.2275 ------------------------------------------------------------------------------ NSTEP = 3673 TIME(PS) = 3.673 TEMP(K) = 460.64 PRESS = 0.0 Etot = 4.0478 EKtot = 2.7461 EPtot = 1.3017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5291 EAMBER (non-restraint) = -0.2274 ------------------------------------------------------------------------------ NSTEP = 3674 TIME(PS) = 3.674 TEMP(K) = 470.54 PRESS = 0.0 Etot = 4.1130 EKtot = 2.8052 EPtot = 1.3079 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5352 EAMBER (non-restraint) = -0.2274 ------------------------------------------------------------------------------ NSTEP = 3675 TIME(PS) = 3.675 TEMP(K) = 481.24 PRESS = 0.0 Etot = 4.1831 EKtot = 2.8690 EPtot = 1.3142 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5414 EAMBER (non-restraint) = -0.2273 ------------------------------------------------------------------------------ NSTEP = 3676 TIME(PS) = 3.676 TEMP(K) = 483.55 PRESS = 0.0 Etot = 4.2033 EKtot = 2.8827 EPtot = 1.3206 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5478 EAMBER (non-restraint) = -0.2272 ------------------------------------------------------------------------------ NSTEP = 3677 TIME(PS) = 3.677 TEMP(K) = 474.60 PRESS = 0.0 Etot = 4.1564 EKtot = 2.8293 EPtot = 1.3270 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5541 EAMBER (non-restraint) = -0.2270 ------------------------------------------------------------------------------ NSTEP = 3678 TIME(PS) = 3.678 TEMP(K) = 471.13 PRESS = 0.0 Etot = 4.1420 EKtot = 2.8087 EPtot = 1.3333 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5602 EAMBER (non-restraint) = -0.2269 ------------------------------------------------------------------------------ NSTEP = 3679 TIME(PS) = 3.679 TEMP(K) = 479.48 PRESS = 0.0 Etot = 4.1980 EKtot = 2.8584 EPtot = 1.3396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2268 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5664 EAMBER (non-restraint) = -0.2268 ------------------------------------------------------------------------------ NSTEP = 3680 TIME(PS) = 3.680 TEMP(K) = 490.33 PRESS = 0.0 Etot = 4.2691 EKtot = 2.9231 EPtot = 1.3460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2266 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5726 EAMBER (non-restraint) = -0.2266 ------------------------------------------------------------------------------ NSTEP = 3681 TIME(PS) = 3.681 TEMP(K) = 512.79 PRESS = 0.0 Etot = 4.4096 EKtot = 3.0570 EPtot = 1.3525 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2265 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5791 EAMBER (non-restraint) = -0.2265 ------------------------------------------------------------------------------ NSTEP = 3682 TIME(PS) = 3.682 TEMP(K) = 540.68 PRESS = 0.0 Etot = 4.5827 EKtot = 3.2233 EPtot = 1.3594 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2264 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5858 EAMBER (non-restraint) = -0.2264 ------------------------------------------------------------------------------ NSTEP = 3683 TIME(PS) = 3.683 TEMP(K) = 545.95 PRESS = 0.0 Etot = 4.6209 EKtot = 3.2547 EPtot = 1.3662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2264 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5925 EAMBER (non-restraint) = -0.2264 ------------------------------------------------------------------------------ NSTEP = 3684 TIME(PS) = 3.684 TEMP(K) = 547.62 PRESS = 0.0 Etot = 4.6377 EKtot = 3.2647 EPtot = 1.3730 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2263 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5993 EAMBER (non-restraint) = -0.2263 ------------------------------------------------------------------------------ NSTEP = 3685 TIME(PS) = 3.685 TEMP(K) = 563.15 PRESS = 0.0 Etot = 4.7374 EKtot = 3.3573 EPtot = 1.3801 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2262 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6063 EAMBER (non-restraint) = -0.2262 ------------------------------------------------------------------------------ NSTEP = 3686 TIME(PS) = 3.686 TEMP(K) = 583.23 PRESS = 0.0 Etot = 4.8641 EKtot = 3.4770 EPtot = 1.3872 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2261 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6133 EAMBER (non-restraint) = -0.2261 ------------------------------------------------------------------------------ NSTEP = 3687 TIME(PS) = 3.687 TEMP(K) = 587.87 PRESS = 0.0 Etot = 4.8989 EKtot = 3.5046 EPtot = 1.3943 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2260 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6203 EAMBER (non-restraint) = -0.2260 ------------------------------------------------------------------------------ NSTEP = 3688 TIME(PS) = 3.688 TEMP(K) = 572.73 PRESS = 0.0 Etot = 4.8158 EKtot = 3.4144 EPtot = 1.4014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2259 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6273 EAMBER (non-restraint) = -0.2259 ------------------------------------------------------------------------------ NSTEP = 3689 TIME(PS) = 3.689 TEMP(K) = 543.16 PRESS = 0.0 Etot = 4.6465 EKtot = 3.2381 EPtot = 1.4084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2258 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6342 EAMBER (non-restraint) = -0.2258 ------------------------------------------------------------------------------ NSTEP = 3690 TIME(PS) = 3.690 TEMP(K) = 523.93 PRESS = 0.0 Etot = 4.5386 EKtot = 3.1234 EPtot = 1.4151 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6409 EAMBER (non-restraint) = -0.2257 ------------------------------------------------------------------------------ NSTEP = 3691 TIME(PS) = 3.691 TEMP(K) = 520.48 PRESS = 0.0 Etot = 4.5247 EKtot = 3.1029 EPtot = 1.4218 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2256 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6474 EAMBER (non-restraint) = -0.2256 ------------------------------------------------------------------------------ NSTEP = 3692 TIME(PS) = 3.692 TEMP(K) = 509.52 PRESS = 0.0 Etot = 4.4660 EKtot = 3.0376 EPtot = 1.4285 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2255 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6540 EAMBER (non-restraint) = -0.2255 ------------------------------------------------------------------------------ NSTEP = 3693 TIME(PS) = 3.693 TEMP(K) = 490.67 PRESS = 0.0 Etot = 4.3601 EKtot = 2.9252 EPtot = 1.4349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2254 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6603 EAMBER (non-restraint) = -0.2254 ------------------------------------------------------------------------------ NSTEP = 3694 TIME(PS) = 3.694 TEMP(K) = 463.44 PRESS = 0.0 Etot = 4.2041 EKtot = 2.7628 EPtot = 1.4413 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2252 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6665 EAMBER (non-restraint) = -0.2252 ------------------------------------------------------------------------------ NSTEP = 3695 TIME(PS) = 3.695 TEMP(K) = 450.94 PRESS = 0.0 Etot = 4.1357 EKtot = 2.6883 EPtot = 1.4474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2251 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6725 EAMBER (non-restraint) = -0.2251 ------------------------------------------------------------------------------ NSTEP = 3696 TIME(PS) = 3.696 TEMP(K) = 449.41 PRESS = 0.0 Etot = 4.1329 EKtot = 2.6792 EPtot = 1.4537 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2249 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6786 EAMBER (non-restraint) = -0.2249 ------------------------------------------------------------------------------ NSTEP = 3697 TIME(PS) = 3.697 TEMP(K) = 461.82 PRESS = 0.0 Etot = 4.2129 EKtot = 2.7532 EPtot = 1.4597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6846 EAMBER (non-restraint) = -0.2248 ------------------------------------------------------------------------------ NSTEP = 3698 TIME(PS) = 3.698 TEMP(K) = 477.97 PRESS = 0.0 Etot = 4.3155 EKtot = 2.8495 EPtot = 1.4661 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6908 EAMBER (non-restraint) = -0.2247 ------------------------------------------------------------------------------ NSTEP = 3699 TIME(PS) = 3.699 TEMP(K) = 476.61 PRESS = 0.0 Etot = 4.3138 EKtot = 2.8413 EPtot = 1.4725 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2246 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6970 EAMBER (non-restraint) = -0.2246 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 3.700 TEMP(K) = 486.84 PRESS = 0.0 Etot = 4.3811 EKtot = 2.9023 EPtot = 1.4788 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2244 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7032 EAMBER (non-restraint) = -0.2244 ------------------------------------------------------------------------------ NSTEP = 3701 TIME(PS) = 3.701 TEMP(K) = 482.76 PRESS = 0.0 Etot = 4.3632 EKtot = 2.8780 EPtot = 1.4852 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2243 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7095 EAMBER (non-restraint) = -0.2243 ------------------------------------------------------------------------------ NSTEP = 3702 TIME(PS) = 3.702 TEMP(K) = 476.78 PRESS = 0.0 Etot = 4.3338 EKtot = 2.8423 EPtot = 1.4914 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2242 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7156 EAMBER (non-restraint) = -0.2242 ------------------------------------------------------------------------------ NSTEP = 3703 TIME(PS) = 3.703 TEMP(K) = 484.47 PRESS = 0.0 Etot = 4.3860 EKtot = 2.8882 EPtot = 1.4978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2240 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7219 EAMBER (non-restraint) = -0.2240 ------------------------------------------------------------------------------ NSTEP = 3704 TIME(PS) = 3.704 TEMP(K) = 473.41 PRESS = 0.0 Etot = 4.3266 EKtot = 2.8223 EPtot = 1.5043 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7282 EAMBER (non-restraint) = -0.2239 ------------------------------------------------------------------------------ NSTEP = 3705 TIME(PS) = 3.705 TEMP(K) = 455.19 PRESS = 0.0 Etot = 4.2244 EKtot = 2.7137 EPtot = 1.5107 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7345 EAMBER (non-restraint) = -0.2238 ------------------------------------------------------------------------------ NSTEP = 3706 TIME(PS) = 3.706 TEMP(K) = 449.17 PRESS = 0.0 Etot = 4.1948 EKtot = 2.6778 EPtot = 1.5170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7407 EAMBER (non-restraint) = -0.2237 ------------------------------------------------------------------------------ NSTEP = 3707 TIME(PS) = 3.707 TEMP(K) = 458.22 PRESS = 0.0 Etot = 4.2550 EKtot = 2.7317 EPtot = 1.5233 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7468 EAMBER (non-restraint) = -0.2236 ------------------------------------------------------------------------------ NSTEP = 3708 TIME(PS) = 3.708 TEMP(K) = 476.07 PRESS = 0.0 Etot = 4.3679 EKtot = 2.8381 EPtot = 1.5298 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7532 EAMBER (non-restraint) = -0.2234 ------------------------------------------------------------------------------ NSTEP = 3709 TIME(PS) = 3.709 TEMP(K) = 491.75 PRESS = 0.0 Etot = 4.4681 EKtot = 2.9316 EPtot = 1.5365 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7598 EAMBER (non-restraint) = -0.2233 ------------------------------------------------------------------------------ NSTEP = 3710 TIME(PS) = 3.710 TEMP(K) = 499.96 PRESS = 0.0 Etot = 4.5239 EKtot = 2.9806 EPtot = 1.5433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7665 EAMBER (non-restraint) = -0.2232 ------------------------------------------------------------------------------ NSTEP = 3711 TIME(PS) = 3.711 TEMP(K) = 502.09 PRESS = 0.0 Etot = 4.5435 EKtot = 2.9932 EPtot = 1.5502 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2230 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7733 EAMBER (non-restraint) = -0.2230 ------------------------------------------------------------------------------ NSTEP = 3712 TIME(PS) = 3.712 TEMP(K) = 505.00 PRESS = 0.0 Etot = 4.5677 EKtot = 3.0106 EPtot = 1.5571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7800 EAMBER (non-restraint) = -0.2229 ------------------------------------------------------------------------------ NSTEP = 3713 TIME(PS) = 3.713 TEMP(K) = 503.53 PRESS = 0.0 Etot = 4.5660 EKtot = 3.0018 EPtot = 1.5641 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7869 EAMBER (non-restraint) = -0.2228 ------------------------------------------------------------------------------ NSTEP = 3714 TIME(PS) = 3.714 TEMP(K) = 503.73 PRESS = 0.0 Etot = 4.5744 EKtot = 3.0031 EPtot = 1.5713 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2226 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7939 EAMBER (non-restraint) = -0.2226 ------------------------------------------------------------------------------ NSTEP = 3715 TIME(PS) = 3.715 TEMP(K) = 496.54 PRESS = 0.0 Etot = 4.5388 EKtot = 2.9602 EPtot = 1.5786 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8011 EAMBER (non-restraint) = -0.2225 ------------------------------------------------------------------------------ NSTEP = 3716 TIME(PS) = 3.716 TEMP(K) = 482.37 PRESS = 0.0 Etot = 4.4614 EKtot = 2.8757 EPtot = 1.5857 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2223 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8080 EAMBER (non-restraint) = -0.2223 ------------------------------------------------------------------------------ NSTEP = 3717 TIME(PS) = 3.717 TEMP(K) = 477.25 PRESS = 0.0 Etot = 4.4378 EKtot = 2.8452 EPtot = 1.5926 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2221 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8147 EAMBER (non-restraint) = -0.2221 ------------------------------------------------------------------------------ NSTEP = 3718 TIME(PS) = 3.718 TEMP(K) = 467.50 PRESS = 0.0 Etot = 4.3864 EKtot = 2.7870 EPtot = 1.5994 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8213 EAMBER (non-restraint) = -0.2219 ------------------------------------------------------------------------------ NSTEP = 3719 TIME(PS) = 3.719 TEMP(K) = 460.79 PRESS = 0.0 Etot = 4.3533 EKtot = 2.7470 EPtot = 1.6062 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2217 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8279 EAMBER (non-restraint) = -0.2217 ------------------------------------------------------------------------------ NSTEP = 3720 TIME(PS) = 3.720 TEMP(K) = 470.29 PRESS = 0.0 Etot = 4.4167 EKtot = 2.8036 EPtot = 1.6131 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2215 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8345 EAMBER (non-restraint) = -0.2215 ------------------------------------------------------------------------------ NSTEP = 3721 TIME(PS) = 3.721 TEMP(K) = 479.81 PRESS = 0.0 Etot = 4.4805 EKtot = 2.8604 EPtot = 1.6200 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2213 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8413 EAMBER (non-restraint) = -0.2213 ------------------------------------------------------------------------------ NSTEP = 3722 TIME(PS) = 3.722 TEMP(K) = 485.14 PRESS = 0.0 Etot = 4.5193 EKtot = 2.8922 EPtot = 1.6271 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2211 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8481 EAMBER (non-restraint) = -0.2211 ------------------------------------------------------------------------------ NSTEP = 3723 TIME(PS) = 3.723 TEMP(K) = 492.23 PRESS = 0.0 Etot = 4.5686 EKtot = 2.9345 EPtot = 1.6341 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2208 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8550 EAMBER (non-restraint) = -0.2208 ------------------------------------------------------------------------------ NSTEP = 3724 TIME(PS) = 3.724 TEMP(K) = 484.85 PRESS = 0.0 Etot = 4.5316 EKtot = 2.8905 EPtot = 1.6411 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2206 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8617 EAMBER (non-restraint) = -0.2206 ------------------------------------------------------------------------------ NSTEP = 3725 TIME(PS) = 3.725 TEMP(K) = 473.40 PRESS = 0.0 Etot = 4.4702 EKtot = 2.8222 EPtot = 1.6480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2204 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8683 EAMBER (non-restraint) = -0.2204 ------------------------------------------------------------------------------ NSTEP = 3726 TIME(PS) = 3.726 TEMP(K) = 470.37 PRESS = 0.0 Etot = 4.4590 EKtot = 2.8042 EPtot = 1.6548 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2202 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8750 EAMBER (non-restraint) = -0.2202 ------------------------------------------------------------------------------ NSTEP = 3727 TIME(PS) = 3.727 TEMP(K) = 459.85 PRESS = 0.0 Etot = 4.4030 EKtot = 2.7414 EPtot = 1.6616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2200 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8815 EAMBER (non-restraint) = -0.2200 ------------------------------------------------------------------------------ NSTEP = 3728 TIME(PS) = 3.728 TEMP(K) = 460.26 PRESS = 0.0 Etot = 4.4121 EKtot = 2.7439 EPtot = 1.6682 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2198 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8880 EAMBER (non-restraint) = -0.2198 ------------------------------------------------------------------------------ NSTEP = 3729 TIME(PS) = 3.729 TEMP(K) = 459.01 PRESS = 0.0 Etot = 4.4114 EKtot = 2.7364 EPtot = 1.6749 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2196 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8945 EAMBER (non-restraint) = -0.2196 ------------------------------------------------------------------------------ NSTEP = 3730 TIME(PS) = 3.730 TEMP(K) = 448.71 PRESS = 0.0 Etot = 4.3566 EKtot = 2.6750 EPtot = 1.6816 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2194 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9010 EAMBER (non-restraint) = -0.2194 ------------------------------------------------------------------------------ NSTEP = 3731 TIME(PS) = 3.731 TEMP(K) = 448.31 PRESS = 0.0 Etot = 4.3610 EKtot = 2.6726 EPtot = 1.6884 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2192 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9076 EAMBER (non-restraint) = -0.2192 ------------------------------------------------------------------------------ NSTEP = 3732 TIME(PS) = 3.732 TEMP(K) = 442.03 PRESS = 0.0 Etot = 4.3304 EKtot = 2.6352 EPtot = 1.6952 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2191 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9142 EAMBER (non-restraint) = -0.2191 ------------------------------------------------------------------------------ NSTEP = 3733 TIME(PS) = 3.733 TEMP(K) = 437.55 PRESS = 0.0 Etot = 4.3103 EKtot = 2.6085 EPtot = 1.7019 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2189 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9208 EAMBER (non-restraint) = -0.2189 ------------------------------------------------------------------------------ NSTEP = 3734 TIME(PS) = 3.734 TEMP(K) = 437.94 PRESS = 0.0 Etot = 4.3195 EKtot = 2.6108 EPtot = 1.7087 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2187 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9274 EAMBER (non-restraint) = -0.2187 ------------------------------------------------------------------------------ NSTEP = 3735 TIME(PS) = 3.735 TEMP(K) = 419.87 PRESS = 0.0 Etot = 4.2186 EKtot = 2.5031 EPtot = 1.7155 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2186 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9340 EAMBER (non-restraint) = -0.2186 ------------------------------------------------------------------------------ NSTEP = 3736 TIME(PS) = 3.736 TEMP(K) = 396.50 PRESS = 0.0 Etot = 4.0857 EKtot = 2.3638 EPtot = 1.7220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2184 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9403 EAMBER (non-restraint) = -0.2184 ------------------------------------------------------------------------------ NSTEP = 3737 TIME(PS) = 3.737 TEMP(K) = 385.91 PRESS = 0.0 Etot = 4.0291 EKtot = 2.3006 EPtot = 1.7285 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2182 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9467 EAMBER (non-restraint) = -0.2182 ------------------------------------------------------------------------------ NSTEP = 3738 TIME(PS) = 3.738 TEMP(K) = 377.26 PRESS = 0.0 Etot = 3.9841 EKtot = 2.2491 EPtot = 1.7350 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2180 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9530 EAMBER (non-restraint) = -0.2180 ------------------------------------------------------------------------------ NSTEP = 3739 TIME(PS) = 3.739 TEMP(K) = 380.39 PRESS = 0.0 Etot = 4.0091 EKtot = 2.2677 EPtot = 1.7414 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2179 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9593 EAMBER (non-restraint) = -0.2179 ------------------------------------------------------------------------------ NSTEP = 3740 TIME(PS) = 3.740 TEMP(K) = 380.29 PRESS = 0.0 Etot = 4.0150 EKtot = 2.2671 EPtot = 1.7479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2177 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9656 EAMBER (non-restraint) = -0.2177 ------------------------------------------------------------------------------ NSTEP = 3741 TIME(PS) = 3.741 TEMP(K) = 381.64 PRESS = 0.0 Etot = 4.0294 EKtot = 2.2752 EPtot = 1.7542 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2176 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9718 EAMBER (non-restraint) = -0.2176 ------------------------------------------------------------------------------ NSTEP = 3742 TIME(PS) = 3.742 TEMP(K) = 395.34 PRESS = 0.0 Etot = 4.1175 EKtot = 2.3569 EPtot = 1.7606 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2174 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9781 EAMBER (non-restraint) = -0.2174 ------------------------------------------------------------------------------ NSTEP = 3743 TIME(PS) = 3.743 TEMP(K) = 396.62 PRESS = 0.0 Etot = 4.1317 EKtot = 2.3645 EPtot = 1.7672 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2172 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9844 EAMBER (non-restraint) = -0.2172 ------------------------------------------------------------------------------ NSTEP = 3744 TIME(PS) = 3.744 TEMP(K) = 394.75 PRESS = 0.0 Etot = 4.1271 EKtot = 2.3533 EPtot = 1.7737 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2171 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9908 EAMBER (non-restraint) = -0.2171 ------------------------------------------------------------------------------ NSTEP = 3745 TIME(PS) = 3.745 TEMP(K) = 372.85 PRESS = 0.0 Etot = 4.0029 EKtot = 2.2228 EPtot = 1.7802 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2169 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9971 EAMBER (non-restraint) = -0.2169 ------------------------------------------------------------------------------ NSTEP = 3746 TIME(PS) = 3.746 TEMP(K) = 362.45 PRESS = 0.0 Etot = 3.9469 EKtot = 2.1608 EPtot = 1.7862 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2168 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0030 EAMBER (non-restraint) = -0.2168 ------------------------------------------------------------------------------ NSTEP = 3747 TIME(PS) = 3.747 TEMP(K) = 359.10 PRESS = 0.0 Etot = 3.9330 EKtot = 2.1408 EPtot = 1.7922 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2167 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0088 EAMBER (non-restraint) = -0.2167 ------------------------------------------------------------------------------ NSTEP = 3748 TIME(PS) = 3.748 TEMP(K) = 347.81 PRESS = 0.0 Etot = 3.8714 EKtot = 2.0735 EPtot = 1.7979 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2166 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0144 EAMBER (non-restraint) = -0.2166 ------------------------------------------------------------------------------ NSTEP = 3749 TIME(PS) = 3.749 TEMP(K) = 346.62 PRESS = 0.0 Etot = 3.8701 EKtot = 2.0664 EPtot = 1.8037 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2165 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0201 EAMBER (non-restraint) = -0.2165 ------------------------------------------------------------------------------ NSTEP = 3750 TIME(PS) = 3.750 TEMP(K) = 344.14 PRESS = 0.0 Etot = 3.8609 EKtot = 2.0516 EPtot = 1.8093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2164 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0257 EAMBER (non-restraint) = -0.2164 ------------------------------------------------------------------------------ NSTEP = 3751 TIME(PS) = 3.751 TEMP(K) = 351.38 PRESS = 0.0 Etot = 3.9096 EKtot = 2.0948 EPtot = 1.8148 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2163 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0312 EAMBER (non-restraint) = -0.2163 ------------------------------------------------------------------------------ NSTEP = 3752 TIME(PS) = 3.752 TEMP(K) = 357.43 PRESS = 0.0 Etot = 3.9514 EKtot = 2.1308 EPtot = 1.8206 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2163 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0368 EAMBER (non-restraint) = -0.2163 ------------------------------------------------------------------------------ NSTEP = 3753 TIME(PS) = 3.753 TEMP(K) = 363.26 PRESS = 0.0 Etot = 3.9920 EKtot = 2.1656 EPtot = 1.8264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2162 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0426 EAMBER (non-restraint) = -0.2162 ------------------------------------------------------------------------------ NSTEP = 3754 TIME(PS) = 3.754 TEMP(K) = 347.68 PRESS = 0.0 Etot = 3.9049 EKtot = 2.0727 EPtot = 1.8321 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2162 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0483 EAMBER (non-restraint) = -0.2162 ------------------------------------------------------------------------------ NSTEP = 3755 TIME(PS) = 3.755 TEMP(K) = 328.14 PRESS = 0.0 Etot = 3.7935 EKtot = 1.9562 EPtot = 1.8373 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0534 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3756 TIME(PS) = 3.756 TEMP(K) = 329.82 PRESS = 0.0 Etot = 3.8087 EKtot = 1.9662 EPtot = 1.8425 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0585 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3757 TIME(PS) = 3.757 TEMP(K) = 335.82 PRESS = 0.0 Etot = 3.8499 EKtot = 2.0020 EPtot = 1.8478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0638 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3758 TIME(PS) = 3.758 TEMP(K) = 323.36 PRESS = 0.0 Etot = 3.7810 EKtot = 1.9277 EPtot = 1.8533 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0693 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3759 TIME(PS) = 3.759 TEMP(K) = 314.92 PRESS = 0.0 Etot = 3.7361 EKtot = 1.8774 EPtot = 1.8586 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0746 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3760 TIME(PS) = 3.760 TEMP(K) = 321.40 PRESS = 0.0 Etot = 3.7802 EKtot = 1.9161 EPtot = 1.8641 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0800 EAMBER (non-restraint) = -0.2159 ------------------------------------------------------------------------------ NSTEP = 3761 TIME(PS) = 3.761 TEMP(K) = 324.57 PRESS = 0.0 Etot = 3.8043 EKtot = 1.9350 EPtot = 1.8693 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0852 EAMBER (non-restraint) = -0.2159 ------------------------------------------------------------------------------ NSTEP = 3762 TIME(PS) = 3.762 TEMP(K) = 325.90 PRESS = 0.0 Etot = 3.8173 EKtot = 1.9429 EPtot = 1.8744 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0903 EAMBER (non-restraint) = -0.2159 ------------------------------------------------------------------------------ NSTEP = 3763 TIME(PS) = 3.763 TEMP(K) = 328.70 PRESS = 0.0 Etot = 3.8391 EKtot = 1.9596 EPtot = 1.8796 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2158 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0954 EAMBER (non-restraint) = -0.2158 ------------------------------------------------------------------------------ NSTEP = 3764 TIME(PS) = 3.764 TEMP(K) = 337.93 PRESS = 0.0 Etot = 3.8996 EKtot = 2.0146 EPtot = 1.8850 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2158 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1008 EAMBER (non-restraint) = -0.2158 ------------------------------------------------------------------------------ NSTEP = 3765 TIME(PS) = 3.765 TEMP(K) = 344.20 PRESS = 0.0 Etot = 3.9425 EKtot = 2.0519 EPtot = 1.8905 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2158 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1063 EAMBER (non-restraint) = -0.2158 ------------------------------------------------------------------------------ NSTEP = 3766 TIME(PS) = 3.766 TEMP(K) = 345.48 PRESS = 0.0 Etot = 3.9557 EKtot = 2.0596 EPtot = 1.8961 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2158 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1118 EAMBER (non-restraint) = -0.2158 ------------------------------------------------------------------------------ NSTEP = 3767 TIME(PS) = 3.767 TEMP(K) = 341.48 PRESS = 0.0 Etot = 3.9371 EKtot = 2.0358 EPtot = 1.9014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2157 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1171 EAMBER (non-restraint) = -0.2157 ------------------------------------------------------------------------------ NSTEP = 3768 TIME(PS) = 3.768 TEMP(K) = 330.50 PRESS = 0.0 Etot = 3.8769 EKtot = 1.9703 EPtot = 1.9066 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2157 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1223 EAMBER (non-restraint) = -0.2157 ------------------------------------------------------------------------------ NSTEP = 3769 TIME(PS) = 3.769 TEMP(K) = 325.92 PRESS = 0.0 Etot = 3.8546 EKtot = 1.9430 EPtot = 1.9116 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1272 EAMBER (non-restraint) = -0.2156 ------------------------------------------------------------------------------ NSTEP = 3770 TIME(PS) = 3.770 TEMP(K) = 338.67 PRESS = 0.0 Etot = 3.9354 EKtot = 2.0190 EPtot = 1.9164 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1320 EAMBER (non-restraint) = -0.2156 ------------------------------------------------------------------------------ NSTEP = 3771 TIME(PS) = 3.771 TEMP(K) = 358.97 PRESS = 0.0 Etot = 4.0613 EKtot = 2.1400 EPtot = 1.9213 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1369 EAMBER (non-restraint) = -0.2156 ------------------------------------------------------------------------------ NSTEP = 3772 TIME(PS) = 3.772 TEMP(K) = 369.27 PRESS = 0.0 Etot = 4.1278 EKtot = 2.2014 EPtot = 1.9263 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1419 EAMBER (non-restraint) = -0.2156 ------------------------------------------------------------------------------ NSTEP = 3773 TIME(PS) = 3.773 TEMP(K) = 376.64 PRESS = 0.0 Etot = 4.1767 EKtot = 2.2454 EPtot = 1.9313 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1469 EAMBER (non-restraint) = -0.2156 ------------------------------------------------------------------------------ NSTEP = 3774 TIME(PS) = 3.774 TEMP(K) = 393.48 PRESS = 0.0 Etot = 4.2820 EKtot = 2.3457 EPtot = 1.9363 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1518 EAMBER (non-restraint) = -0.2156 ------------------------------------------------------------------------------ NSTEP = 3775 TIME(PS) = 3.775 TEMP(K) = 394.78 PRESS = 0.0 Etot = 4.2947 EKtot = 2.3535 EPtot = 1.9412 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2155 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1568 EAMBER (non-restraint) = -0.2155 ------------------------------------------------------------------------------ NSTEP = 3776 TIME(PS) = 3.776 TEMP(K) = 398.58 PRESS = 0.0 Etot = 4.3220 EKtot = 2.3762 EPtot = 1.9459 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2155 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1614 EAMBER (non-restraint) = -0.2155 ------------------------------------------------------------------------------ NSTEP = 3777 TIME(PS) = 3.777 TEMP(K) = 410.10 PRESS = 0.0 Etot = 4.3954 EKtot = 2.4448 EPtot = 1.9506 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2155 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1660 EAMBER (non-restraint) = -0.2155 ------------------------------------------------------------------------------ NSTEP = 3778 TIME(PS) = 3.778 TEMP(K) = 397.24 PRESS = 0.0 Etot = 4.3233 EKtot = 2.3682 EPtot = 1.9551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2154 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1705 EAMBER (non-restraint) = -0.2154 ------------------------------------------------------------------------------ NSTEP = 3779 TIME(PS) = 3.779 TEMP(K) = 383.84 PRESS = 0.0 Etot = 4.2479 EKtot = 2.2883 EPtot = 1.9596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2154 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1750 EAMBER (non-restraint) = -0.2154 ------------------------------------------------------------------------------ NSTEP = 3780 TIME(PS) = 3.780 TEMP(K) = 368.74 PRESS = 0.0 Etot = 4.1623 EKtot = 2.1983 EPtot = 1.9640 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2154 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1794 EAMBER (non-restraint) = -0.2154 ------------------------------------------------------------------------------ NSTEP = 3781 TIME(PS) = 3.781 TEMP(K) = 347.38 PRESS = 0.0 Etot = 4.0392 EKtot = 2.0709 EPtot = 1.9682 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2154 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1837 EAMBER (non-restraint) = -0.2154 ------------------------------------------------------------------------------ NSTEP = 3782 TIME(PS) = 3.782 TEMP(K) = 333.48 PRESS = 0.0 Etot = 3.9600 EKtot = 1.9881 EPtot = 1.9719 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2155 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1874 EAMBER (non-restraint) = -0.2155 ------------------------------------------------------------------------------ NSTEP = 3783 TIME(PS) = 3.783 TEMP(K) = 328.81 PRESS = 0.0 Etot = 3.9359 EKtot = 1.9602 EPtot = 1.9756 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1912 EAMBER (non-restraint) = -0.2156 ------------------------------------------------------------------------------ NSTEP = 3784 TIME(PS) = 3.784 TEMP(K) = 332.71 PRESS = 0.0 Etot = 3.9630 EKtot = 1.9835 EPtot = 1.9795 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1951 EAMBER (non-restraint) = -0.2156 ------------------------------------------------------------------------------ NSTEP = 3785 TIME(PS) = 3.785 TEMP(K) = 338.27 PRESS = 0.0 Etot = 3.9999 EKtot = 2.0166 EPtot = 1.9833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2157 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1990 EAMBER (non-restraint) = -0.2157 ------------------------------------------------------------------------------ NSTEP = 3786 TIME(PS) = 3.786 TEMP(K) = 352.95 PRESS = 0.0 Etot = 4.0911 EKtot = 2.1041 EPtot = 1.9869 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2158 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2027 EAMBER (non-restraint) = -0.2158 ------------------------------------------------------------------------------ NSTEP = 3787 TIME(PS) = 3.787 TEMP(K) = 376.99 PRESS = 0.0 Etot = 4.2382 EKtot = 2.2474 EPtot = 1.9907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2158 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2066 EAMBER (non-restraint) = -0.2158 ------------------------------------------------------------------------------ NSTEP = 3788 TIME(PS) = 3.788 TEMP(K) = 393.38 PRESS = 0.0 Etot = 4.3399 EKtot = 2.3452 EPtot = 1.9947 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2107 EAMBER (non-restraint) = -0.2159 ------------------------------------------------------------------------------ NSTEP = 3789 TIME(PS) = 3.789 TEMP(K) = 404.08 PRESS = 0.0 Etot = 4.4079 EKtot = 2.4090 EPtot = 1.9989 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2149 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3790 TIME(PS) = 3.790 TEMP(K) = 405.28 PRESS = 0.0 Etot = 4.4195 EKtot = 2.4161 EPtot = 2.0034 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2194 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3791 TIME(PS) = 3.791 TEMP(K) = 392.89 PRESS = 0.0 Etot = 4.3498 EKtot = 2.3423 EPtot = 2.0075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2236 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3792 TIME(PS) = 3.792 TEMP(K) = 404.84 PRESS = 0.0 Etot = 4.4252 EKtot = 2.4135 EPtot = 2.0117 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2277 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3793 TIME(PS) = 3.793 TEMP(K) = 422.37 PRESS = 0.0 Etot = 4.5340 EKtot = 2.5180 EPtot = 2.0160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2321 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3794 TIME(PS) = 3.794 TEMP(K) = 422.29 PRESS = 0.0 Etot = 4.5379 EKtot = 2.5175 EPtot = 2.0204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2364 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3795 TIME(PS) = 3.795 TEMP(K) = 428.82 PRESS = 0.0 Etot = 4.5809 EKtot = 2.5564 EPtot = 2.0245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2405 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3796 TIME(PS) = 3.796 TEMP(K) = 428.71 PRESS = 0.0 Etot = 4.5845 EKtot = 2.5558 EPtot = 2.0287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2447 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3797 TIME(PS) = 3.797 TEMP(K) = 412.16 PRESS = 0.0 Etot = 4.4898 EKtot = 2.4571 EPtot = 2.0327 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2487 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3798 TIME(PS) = 3.798 TEMP(K) = 400.78 PRESS = 0.0 Etot = 4.4260 EKtot = 2.3893 EPtot = 2.0367 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2527 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3799 TIME(PS) = 3.799 TEMP(K) = 384.94 PRESS = 0.0 Etot = 4.3352 EKtot = 2.2948 EPtot = 2.0404 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2564 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) = 372.61 PRESS = 0.0 Etot = 4.2654 EKtot = 2.2213 EPtot = 2.0441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2601 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3801 TIME(PS) = 3.801 TEMP(K) = 370.52 PRESS = 0.0 Etot = 4.2567 EKtot = 2.2089 EPtot = 2.0478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2639 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3802 TIME(PS) = 3.802 TEMP(K) = 373.76 PRESS = 0.0 Etot = 4.2799 EKtot = 2.2282 EPtot = 2.0517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2678 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3803 TIME(PS) = 3.803 TEMP(K) = 382.76 PRESS = 0.0 Etot = 4.3374 EKtot = 2.2818 EPtot = 2.0555 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2716 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3804 TIME(PS) = 3.804 TEMP(K) = 382.49 PRESS = 0.0 Etot = 4.3397 EKtot = 2.2802 EPtot = 2.0595 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2755 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3805 TIME(PS) = 3.805 TEMP(K) = 367.43 PRESS = 0.0 Etot = 4.2539 EKtot = 2.1905 EPtot = 2.0634 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2795 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3806 TIME(PS) = 3.806 TEMP(K) = 360.83 PRESS = 0.0 Etot = 4.2184 EKtot = 2.1511 EPtot = 2.0673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2834 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3807 TIME(PS) = 3.807 TEMP(K) = 370.82 PRESS = 0.0 Etot = 4.2818 EKtot = 2.2107 EPtot = 2.0712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2873 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3808 TIME(PS) = 3.808 TEMP(K) = 378.63 PRESS = 0.0 Etot = 4.3325 EKtot = 2.2572 EPtot = 2.0753 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2914 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3809 TIME(PS) = 3.809 TEMP(K) = 377.17 PRESS = 0.0 Etot = 4.3278 EKtot = 2.2485 EPtot = 2.0793 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2954 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3810 TIME(PS) = 3.810 TEMP(K) = 385.61 PRESS = 0.0 Etot = 4.3823 EKtot = 2.2988 EPtot = 2.0834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2995 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3811 TIME(PS) = 3.811 TEMP(K) = 418.40 PRESS = 0.0 Etot = 4.5819 EKtot = 2.4943 EPtot = 2.0876 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3036 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3812 TIME(PS) = 3.812 TEMP(K) = 438.84 PRESS = 0.0 Etot = 4.7078 EKtot = 2.6162 EPtot = 2.0916 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3077 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3813 TIME(PS) = 3.813 TEMP(K) = 458.25 PRESS = 0.0 Etot = 4.8276 EKtot = 2.7319 EPtot = 2.0957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3118 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3814 TIME(PS) = 3.814 TEMP(K) = 470.55 PRESS = 0.0 Etot = 4.9051 EKtot = 2.8052 EPtot = 2.0999 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3160 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3815 TIME(PS) = 3.815 TEMP(K) = 464.47 PRESS = 0.0 Etot = 4.8729 EKtot = 2.7689 EPtot = 2.1040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3201 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3816 TIME(PS) = 3.816 TEMP(K) = 459.83 PRESS = 0.0 Etot = 4.8494 EKtot = 2.7413 EPtot = 2.1080 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3241 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3817 TIME(PS) = 3.817 TEMP(K) = 462.01 PRESS = 0.0 Etot = 4.8665 EKtot = 2.7543 EPtot = 2.1122 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3282 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3818 TIME(PS) = 3.818 TEMP(K) = 492.48 PRESS = 0.0 Etot = 5.0523 EKtot = 2.9359 EPtot = 2.1163 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3324 EAMBER (non-restraint) = -0.2161 ------------------------------------------------------------------------------ NSTEP = 3819 TIME(PS) = 3.819 TEMP(K) = 508.49 PRESS = 0.0 Etot = 5.1520 EKtot = 3.0314 EPtot = 2.1206 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3366 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3820 TIME(PS) = 3.820 TEMP(K) = 494.66 PRESS = 0.0 Etot = 5.0734 EKtot = 2.9489 EPtot = 2.1245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3405 EAMBER (non-restraint) = -0.2160 ------------------------------------------------------------------------------ NSTEP = 3821 TIME(PS) = 3.821 TEMP(K) = 488.63 PRESS = 0.0 Etot = 5.0413 EKtot = 2.9130 EPtot = 2.1284 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3443 EAMBER (non-restraint) = -0.2159 ------------------------------------------------------------------------------ NSTEP = 3822 TIME(PS) = 3.822 TEMP(K) = 482.86 PRESS = 0.0 Etot = 5.0103 EKtot = 2.8786 EPtot = 2.1318 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3476 EAMBER (non-restraint) = -0.2159 ------------------------------------------------------------------------------ NSTEP = 3823 TIME(PS) = 3.823 TEMP(K) = 480.02 PRESS = 0.0 Etot = 4.9967 EKtot = 2.8617 EPtot = 2.1350 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2158 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3508 EAMBER (non-restraint) = -0.2158 ------------------------------------------------------------------------------ NSTEP = 3824 TIME(PS) = 3.824 TEMP(K) = 472.09 PRESS = 0.0 Etot = 4.9529 EKtot = 2.8144 EPtot = 2.1385 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2157 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3542 EAMBER (non-restraint) = -0.2157 ------------------------------------------------------------------------------ NSTEP = 3825 TIME(PS) = 3.825 TEMP(K) = 448.95 PRESS = 0.0 Etot = 4.8183 EKtot = 2.6764 EPtot = 2.1419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3575 EAMBER (non-restraint) = -0.2156 ------------------------------------------------------------------------------ NSTEP = 3826 TIME(PS) = 3.826 TEMP(K) = 430.42 PRESS = 0.0 Etot = 4.7109 EKtot = 2.5660 EPtot = 2.1449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2155 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3604 EAMBER (non-restraint) = -0.2155 ------------------------------------------------------------------------------ NSTEP = 3827 TIME(PS) = 3.827 TEMP(K) = 416.07 PRESS = 0.0 Etot = 4.6285 EKtot = 2.4804 EPtot = 2.1481 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2154 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3635 EAMBER (non-restraint) = -0.2154 ------------------------------------------------------------------------------ NSTEP = 3828 TIME(PS) = 3.828 TEMP(K) = 418.18 PRESS = 0.0 Etot = 4.6444 EKtot = 2.4930 EPtot = 2.1514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2153 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3667 EAMBER (non-restraint) = -0.2153 ------------------------------------------------------------------------------ NSTEP = 3829 TIME(PS) = 3.829 TEMP(K) = 428.92 PRESS = 0.0 Etot = 4.7119 EKtot = 2.5570 EPtot = 2.1549 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2152 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3700 EAMBER (non-restraint) = -0.2152 ------------------------------------------------------------------------------ NSTEP = 3830 TIME(PS) = 3.830 TEMP(K) = 414.96 PRESS = 0.0 Etot = 4.6322 EKtot = 2.4738 EPtot = 2.1584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2151 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3735 EAMBER (non-restraint) = -0.2151 ------------------------------------------------------------------------------ NSTEP = 3831 TIME(PS) = 3.831 TEMP(K) = 382.01 PRESS = 0.0 Etot = 4.4389 EKtot = 2.2774 EPtot = 2.1616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2150 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3766 EAMBER (non-restraint) = -0.2150 ------------------------------------------------------------------------------ NSTEP = 3832 TIME(PS) = 3.832 TEMP(K) = 363.50 PRESS = 0.0 Etot = 4.3317 EKtot = 2.1671 EPtot = 2.1646 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2149 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3795 EAMBER (non-restraint) = -0.2149 ------------------------------------------------------------------------------ NSTEP = 3833 TIME(PS) = 3.833 TEMP(K) = 358.61 PRESS = 0.0 Etot = 4.3058 EKtot = 2.1379 EPtot = 2.1679 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2148 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3828 EAMBER (non-restraint) = -0.2148 ------------------------------------------------------------------------------ NSTEP = 3834 TIME(PS) = 3.834 TEMP(K) = 375.24 PRESS = 0.0 Etot = 4.4079 EKtot = 2.2370 EPtot = 2.1709 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2147 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3856 EAMBER (non-restraint) = -0.2147 ------------------------------------------------------------------------------ NSTEP = 3835 TIME(PS) = 3.835 TEMP(K) = 393.58 PRESS = 0.0 Etot = 4.5201 EKtot = 2.3464 EPtot = 2.1737 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2146 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3883 EAMBER (non-restraint) = -0.2146 ------------------------------------------------------------------------------ NSTEP = 3836 TIME(PS) = 3.836 TEMP(K) = 397.84 PRESS = 0.0 Etot = 4.5482 EKtot = 2.3718 EPtot = 2.1764 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2145 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3909 EAMBER (non-restraint) = -0.2145 ------------------------------------------------------------------------------ NSTEP = 3837 TIME(PS) = 3.837 TEMP(K) = 408.55 PRESS = 0.0 Etot = 4.6149 EKtot = 2.4356 EPtot = 2.1793 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2144 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3936 EAMBER (non-restraint) = -0.2144 ------------------------------------------------------------------------------ NSTEP = 3838 TIME(PS) = 3.838 TEMP(K) = 403.87 PRESS = 0.0 Etot = 4.5899 EKtot = 2.4077 EPtot = 2.1822 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2142 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3965 EAMBER (non-restraint) = -0.2142 ------------------------------------------------------------------------------ NSTEP = 3839 TIME(PS) = 3.839 TEMP(K) = 397.20 PRESS = 0.0 Etot = 4.5529 EKtot = 2.3679 EPtot = 2.1850 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2141 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3991 EAMBER (non-restraint) = -0.2141 ------------------------------------------------------------------------------ NSTEP = 3840 TIME(PS) = 3.840 TEMP(K) = 388.35 PRESS = 0.0 Etot = 4.5028 EKtot = 2.3152 EPtot = 2.1876 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2140 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4016 EAMBER (non-restraint) = -0.2140 ------------------------------------------------------------------------------ NSTEP = 3841 TIME(PS) = 3.841 TEMP(K) = 367.57 PRESS = 0.0 Etot = 4.3814 EKtot = 2.1913 EPtot = 2.1901 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2138 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4040 EAMBER (non-restraint) = -0.2138 ------------------------------------------------------------------------------ NSTEP = 3842 TIME(PS) = 3.842 TEMP(K) = 361.73 PRESS = 0.0 Etot = 4.3490 EKtot = 2.1565 EPtot = 2.1925 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2137 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4062 EAMBER (non-restraint) = -0.2137 ------------------------------------------------------------------------------ NSTEP = 3843 TIME(PS) = 3.843 TEMP(K) = 356.94 PRESS = 0.0 Etot = 4.3229 EKtot = 2.1279 EPtot = 2.1949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2136 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4085 EAMBER (non-restraint) = -0.2136 ------------------------------------------------------------------------------ NSTEP = 3844 TIME(PS) = 3.844 TEMP(K) = 327.67 PRESS = 0.0 Etot = 4.1508 EKtot = 1.9534 EPtot = 2.1973 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2135 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4108 EAMBER (non-restraint) = -0.2135 ------------------------------------------------------------------------------ NSTEP = 3845 TIME(PS) = 3.845 TEMP(K) = 320.30 PRESS = 0.0 Etot = 4.1091 EKtot = 1.9095 EPtot = 2.1996 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2133 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4130 EAMBER (non-restraint) = -0.2133 ------------------------------------------------------------------------------ NSTEP = 3846 TIME(PS) = 3.846 TEMP(K) = 332.07 PRESS = 0.0 Etot = 4.1815 EKtot = 1.9797 EPtot = 2.2018 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2132 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4150 EAMBER (non-restraint) = -0.2132 ------------------------------------------------------------------------------ NSTEP = 3847 TIME(PS) = 3.847 TEMP(K) = 330.18 PRESS = 0.0 Etot = 4.1725 EKtot = 1.9684 EPtot = 2.2041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2130 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4172 EAMBER (non-restraint) = -0.2130 ------------------------------------------------------------------------------ NSTEP = 3848 TIME(PS) = 3.848 TEMP(K) = 319.61 PRESS = 0.0 Etot = 4.1119 EKtot = 1.9054 EPtot = 2.2065 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2128 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4194 EAMBER (non-restraint) = -0.2128 ------------------------------------------------------------------------------ NSTEP = 3849 TIME(PS) = 3.849 TEMP(K) = 308.83 PRESS = 0.0 Etot = 4.0498 EKtot = 1.8411 EPtot = 2.2087 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2127 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4214 EAMBER (non-restraint) = -0.2127 ------------------------------------------------------------------------------ NSTEP = 3850 TIME(PS) = 3.850 TEMP(K) = 310.92 PRESS = 0.0 Etot = 4.0644 EKtot = 1.8536 EPtot = 2.2108 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2125 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4233 EAMBER (non-restraint) = -0.2125 ------------------------------------------------------------------------------ NSTEP = 3851 TIME(PS) = 3.851 TEMP(K) = 312.52 PRESS = 0.0 Etot = 4.0759 EKtot = 1.8631 EPtot = 2.2128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2123 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4251 EAMBER (non-restraint) = -0.2123 ------------------------------------------------------------------------------ NSTEP = 3852 TIME(PS) = 3.852 TEMP(K) = 325.24 PRESS = 0.0 Etot = 4.1535 EKtot = 1.9389 EPtot = 2.2146 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2121 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4267 EAMBER (non-restraint) = -0.2121 ------------------------------------------------------------------------------ NSTEP = 3853 TIME(PS) = 3.853 TEMP(K) = 320.98 PRESS = 0.0 Etot = 4.1302 EKtot = 1.9136 EPtot = 2.2166 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2119 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4285 EAMBER (non-restraint) = -0.2119 ------------------------------------------------------------------------------ NSTEP = 3854 TIME(PS) = 3.854 TEMP(K) = 308.63 PRESS = 0.0 Etot = 4.0586 EKtot = 1.8399 EPtot = 2.2187 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2116 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4303 EAMBER (non-restraint) = -0.2116 ------------------------------------------------------------------------------ NSTEP = 3855 TIME(PS) = 3.855 TEMP(K) = 306.34 PRESS = 0.0 Etot = 4.0467 EKtot = 1.8263 EPtot = 2.2204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2114 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4319 EAMBER (non-restraint) = -0.2114 ------------------------------------------------------------------------------ NSTEP = 3856 TIME(PS) = 3.856 TEMP(K) = 295.04 PRESS = 0.0 Etot = 3.9810 EKtot = 1.7589 EPtot = 2.2221 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2112 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4333 EAMBER (non-restraint) = -0.2112 ------------------------------------------------------------------------------ NSTEP = 3857 TIME(PS) = 3.857 TEMP(K) = 284.04 PRESS = 0.0 Etot = 3.9171 EKtot = 1.6933 EPtot = 2.2238 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2109 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4347 EAMBER (non-restraint) = -0.2109 ------------------------------------------------------------------------------ NSTEP = 3858 TIME(PS) = 3.858 TEMP(K) = 275.05 PRESS = 0.0 Etot = 3.8649 EKtot = 1.6397 EPtot = 2.2251 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2107 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4359 EAMBER (non-restraint) = -0.2107 ------------------------------------------------------------------------------ NSTEP = 3859 TIME(PS) = 3.859 TEMP(K) = 269.18 PRESS = 0.0 Etot = 3.8312 EKtot = 1.6047 EPtot = 2.2265 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2105 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4370 EAMBER (non-restraint) = -0.2105 ------------------------------------------------------------------------------ NSTEP = 3860 TIME(PS) = 3.860 TEMP(K) = 280.32 PRESS = 0.0 Etot = 3.8989 EKtot = 1.6712 EPtot = 2.2277 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2102 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4380 EAMBER (non-restraint) = -0.2102 ------------------------------------------------------------------------------ NSTEP = 3861 TIME(PS) = 3.861 TEMP(K) = 281.49 PRESS = 0.0 Etot = 3.9071 EKtot = 1.6781 EPtot = 2.2290 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2100 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4390 EAMBER (non-restraint) = -0.2100 ------------------------------------------------------------------------------ NSTEP = 3862 TIME(PS) = 3.862 TEMP(K) = 263.93 PRESS = 0.0 Etot = 3.8035 EKtot = 1.5734 EPtot = 2.2300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2098 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4398 EAMBER (non-restraint) = -0.2098 ------------------------------------------------------------------------------ NSTEP = 3863 TIME(PS) = 3.863 TEMP(K) = 262.63 PRESS = 0.0 Etot = 3.7967 EKtot = 1.5657 EPtot = 2.2310 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2096 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4406 EAMBER (non-restraint) = -0.2096 ------------------------------------------------------------------------------ NSTEP = 3864 TIME(PS) = 3.864 TEMP(K) = 255.34 PRESS = 0.0 Etot = 3.7542 EKtot = 1.5222 EPtot = 2.2320 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2094 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4414 EAMBER (non-restraint) = -0.2094 ------------------------------------------------------------------------------ NSTEP = 3865 TIME(PS) = 3.865 TEMP(K) = 241.46 PRESS = 0.0 Etot = 3.6726 EKtot = 1.4395 EPtot = 2.2331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2092 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4423 EAMBER (non-restraint) = -0.2092 ------------------------------------------------------------------------------ NSTEP = 3866 TIME(PS) = 3.866 TEMP(K) = 241.56 PRESS = 0.0 Etot = 3.6742 EKtot = 1.4401 EPtot = 2.2342 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2090 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4432 EAMBER (non-restraint) = -0.2090 ------------------------------------------------------------------------------ NSTEP = 3867 TIME(PS) = 3.867 TEMP(K) = 249.67 PRESS = 0.0 Etot = 3.7235 EKtot = 1.4884 EPtot = 2.2351 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4440 EAMBER (non-restraint) = -0.2088 ------------------------------------------------------------------------------ NSTEP = 3868 TIME(PS) = 3.868 TEMP(K) = 251.34 PRESS = 0.0 Etot = 3.7344 EKtot = 1.4984 EPtot = 2.2360 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2087 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4447 EAMBER (non-restraint) = -0.2087 ------------------------------------------------------------------------------ NSTEP = 3869 TIME(PS) = 3.869 TEMP(K) = 249.40 PRESS = 0.0 Etot = 3.7238 EKtot = 1.4868 EPtot = 2.2370 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4455 EAMBER (non-restraint) = -0.2085 ------------------------------------------------------------------------------ NSTEP = 3870 TIME(PS) = 3.870 TEMP(K) = 237.79 PRESS = 0.0 Etot = 3.6553 EKtot = 1.4176 EPtot = 2.2377 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4460 EAMBER (non-restraint) = -0.2083 ------------------------------------------------------------------------------ NSTEP = 3871 TIME(PS) = 3.871 TEMP(K) = 233.14 PRESS = 0.0 Etot = 3.6284 EKtot = 1.3899 EPtot = 2.2385 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4467 EAMBER (non-restraint) = -0.2082 ------------------------------------------------------------------------------ NSTEP = 3872 TIME(PS) = 3.872 TEMP(K) = 226.12 PRESS = 0.0 Etot = 3.5873 EKtot = 1.3480 EPtot = 2.2393 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2080 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4473 EAMBER (non-restraint) = -0.2080 ------------------------------------------------------------------------------ NSTEP = 3873 TIME(PS) = 3.873 TEMP(K) = 215.36 PRESS = 0.0 Etot = 3.5240 EKtot = 1.2839 EPtot = 2.2401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4480 EAMBER (non-restraint) = -0.2079 ------------------------------------------------------------------------------ NSTEP = 3874 TIME(PS) = 3.874 TEMP(K) = 202.29 PRESS = 0.0 Etot = 3.4466 EKtot = 1.2060 EPtot = 2.2407 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4484 EAMBER (non-restraint) = -0.2078 ------------------------------------------------------------------------------ NSTEP = 3875 TIME(PS) = 3.875 TEMP(K) = 196.16 PRESS = 0.0 Etot = 3.4109 EKtot = 1.1694 EPtot = 2.2415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4492 EAMBER (non-restraint) = -0.2077 ------------------------------------------------------------------------------ NSTEP = 3876 TIME(PS) = 3.876 TEMP(K) = 204.15 PRESS = 0.0 Etot = 3.4595 EKtot = 1.2171 EPtot = 2.2424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4500 EAMBER (non-restraint) = -0.2076 ------------------------------------------------------------------------------ NSTEP = 3877 TIME(PS) = 3.877 TEMP(K) = 192.38 PRESS = 0.0 Etot = 3.3902 EKtot = 1.1469 EPtot = 2.2433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2074 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4507 EAMBER (non-restraint) = -0.2074 ------------------------------------------------------------------------------ NSTEP = 3878 TIME(PS) = 3.878 TEMP(K) = 177.93 PRESS = 0.0 Etot = 3.3050 EKtot = 1.0607 EPtot = 2.2443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2074 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4516 EAMBER (non-restraint) = -0.2074 ------------------------------------------------------------------------------ NSTEP = 3879 TIME(PS) = 3.879 TEMP(K) = 174.89 PRESS = 0.0 Etot = 3.2879 EKtot = 1.0426 EPtot = 2.2452 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4525 EAMBER (non-restraint) = -0.2073 ------------------------------------------------------------------------------ NSTEP = 3880 TIME(PS) = 3.880 TEMP(K) = 185.90 PRESS = 0.0 Etot = 3.3544 EKtot = 1.1082 EPtot = 2.2462 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4534 EAMBER (non-restraint) = -0.2072 ------------------------------------------------------------------------------ NSTEP = 3881 TIME(PS) = 3.881 TEMP(K) = 189.90 PRESS = 0.0 Etot = 3.3791 EKtot = 1.1321 EPtot = 2.2470 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4541 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3882 TIME(PS) = 3.882 TEMP(K) = 182.61 PRESS = 0.0 Etot = 3.3364 EKtot = 1.0886 EPtot = 2.2478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4548 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3883 TIME(PS) = 3.883 TEMP(K) = 183.54 PRESS = 0.0 Etot = 3.3428 EKtot = 1.0942 EPtot = 2.2486 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2070 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4556 EAMBER (non-restraint) = -0.2070 ------------------------------------------------------------------------------ NSTEP = 3884 TIME(PS) = 3.884 TEMP(K) = 197.21 PRESS = 0.0 Etot = 3.4249 EKtot = 1.1757 EPtot = 2.2492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4562 EAMBER (non-restraint) = -0.2069 ------------------------------------------------------------------------------ NSTEP = 3885 TIME(PS) = 3.885 TEMP(K) = 215.68 PRESS = 0.0 Etot = 3.5357 EKtot = 1.2858 EPtot = 2.2499 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4568 EAMBER (non-restraint) = -0.2069 ------------------------------------------------------------------------------ NSTEP = 3886 TIME(PS) = 3.886 TEMP(K) = 215.28 PRESS = 0.0 Etot = 3.5339 EKtot = 1.2834 EPtot = 2.2505 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4574 EAMBER (non-restraint) = -0.2069 ------------------------------------------------------------------------------ NSTEP = 3887 TIME(PS) = 3.887 TEMP(K) = 215.08 PRESS = 0.0 Etot = 3.5334 EKtot = 1.2822 EPtot = 2.2511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4580 EAMBER (non-restraint) = -0.2069 ------------------------------------------------------------------------------ NSTEP = 3888 TIME(PS) = 3.888 TEMP(K) = 228.52 PRESS = 0.0 Etot = 3.6143 EKtot = 1.3623 EPtot = 2.2519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4589 EAMBER (non-restraint) = -0.2069 ------------------------------------------------------------------------------ NSTEP = 3889 TIME(PS) = 3.889 TEMP(K) = 226.66 PRESS = 0.0 Etot = 3.6040 EKtot = 1.3513 EPtot = 2.2528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4597 EAMBER (non-restraint) = -0.2069 ------------------------------------------------------------------------------ NSTEP = 3890 TIME(PS) = 3.890 TEMP(K) = 207.55 PRESS = 0.0 Etot = 3.4910 EKtot = 1.2373 EPtot = 2.2536 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2070 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4606 EAMBER (non-restraint) = -0.2070 ------------------------------------------------------------------------------ NSTEP = 3891 TIME(PS) = 3.891 TEMP(K) = 199.64 PRESS = 0.0 Etot = 3.4444 EKtot = 1.1902 EPtot = 2.2542 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2070 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4613 EAMBER (non-restraint) = -0.2070 ------------------------------------------------------------------------------ NSTEP = 3892 TIME(PS) = 3.892 TEMP(K) = 200.94 PRESS = 0.0 Etot = 3.4529 EKtot = 1.1979 EPtot = 2.2550 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4620 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3893 TIME(PS) = 3.893 TEMP(K) = 199.69 PRESS = 0.0 Etot = 3.4461 EKtot = 1.1905 EPtot = 2.2556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4627 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3894 TIME(PS) = 3.894 TEMP(K) = 191.72 PRESS = 0.0 Etot = 3.3993 EKtot = 1.1429 EPtot = 2.2564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4635 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3895 TIME(PS) = 3.895 TEMP(K) = 187.43 PRESS = 0.0 Etot = 3.3748 EKtot = 1.1174 EPtot = 2.2575 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4646 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3896 TIME(PS) = 3.896 TEMP(K) = 190.04 PRESS = 0.0 Etot = 3.3914 EKtot = 1.1329 EPtot = 2.2585 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4656 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3897 TIME(PS) = 3.897 TEMP(K) = 200.55 PRESS = 0.0 Etot = 3.4548 EKtot = 1.1956 EPtot = 2.2592 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4664 EAMBER (non-restraint) = -0.2072 ------------------------------------------------------------------------------ NSTEP = 3898 TIME(PS) = 3.898 TEMP(K) = 209.24 PRESS = 0.0 Etot = 3.5073 EKtot = 1.2474 EPtot = 2.2599 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4671 EAMBER (non-restraint) = -0.2072 ------------------------------------------------------------------------------ NSTEP = 3899 TIME(PS) = 3.899 TEMP(K) = 210.54 PRESS = 0.0 Etot = 3.5156 EKtot = 1.2551 EPtot = 2.2605 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4677 EAMBER (non-restraint) = -0.2073 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 3.900 TEMP(K) = 216.37 PRESS = 0.0 Etot = 3.5508 EKtot = 1.2899 EPtot = 2.2609 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4682 EAMBER (non-restraint) = -0.2073 ------------------------------------------------------------------------------ NSTEP = 3901 TIME(PS) = 3.901 TEMP(K) = 220.80 PRESS = 0.0 Etot = 3.5780 EKtot = 1.3163 EPtot = 2.2617 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4690 EAMBER (non-restraint) = -0.2073 ------------------------------------------------------------------------------ NSTEP = 3902 TIME(PS) = 3.902 TEMP(K) = 218.87 PRESS = 0.0 Etot = 3.5675 EKtot = 1.3048 EPtot = 2.2626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4699 EAMBER (non-restraint) = -0.2073 ------------------------------------------------------------------------------ NSTEP = 3903 TIME(PS) = 3.903 TEMP(K) = 214.12 PRESS = 0.0 Etot = 3.5402 EKtot = 1.2765 EPtot = 2.2637 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4710 EAMBER (non-restraint) = -0.2073 ------------------------------------------------------------------------------ NSTEP = 3904 TIME(PS) = 3.904 TEMP(K) = 206.18 PRESS = 0.0 Etot = 3.4940 EKtot = 1.2292 EPtot = 2.2648 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4721 EAMBER (non-restraint) = -0.2073 ------------------------------------------------------------------------------ NSTEP = 3905 TIME(PS) = 3.905 TEMP(K) = 190.78 PRESS = 0.0 Etot = 3.4030 EKtot = 1.1373 EPtot = 2.2656 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4729 EAMBER (non-restraint) = -0.2073 ------------------------------------------------------------------------------ NSTEP = 3906 TIME(PS) = 3.906 TEMP(K) = 192.02 PRESS = 0.0 Etot = 3.4111 EKtot = 1.1447 EPtot = 2.2663 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4736 EAMBER (non-restraint) = -0.2072 ------------------------------------------------------------------------------ NSTEP = 3907 TIME(PS) = 3.907 TEMP(K) = 201.12 PRESS = 0.0 Etot = 3.4660 EKtot = 1.1990 EPtot = 2.2670 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4742 EAMBER (non-restraint) = -0.2072 ------------------------------------------------------------------------------ NSTEP = 3908 TIME(PS) = 3.908 TEMP(K) = 201.84 PRESS = 0.0 Etot = 3.4710 EKtot = 1.2033 EPtot = 2.2677 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4749 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3909 TIME(PS) = 3.909 TEMP(K) = 206.88 PRESS = 0.0 Etot = 3.5017 EKtot = 1.2333 EPtot = 2.2684 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4755 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3910 TIME(PS) = 3.910 TEMP(K) = 209.20 PRESS = 0.0 Etot = 3.5161 EKtot = 1.2472 EPtot = 2.2689 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4760 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3911 TIME(PS) = 3.911 TEMP(K) = 206.06 PRESS = 0.0 Etot = 3.4979 EKtot = 1.2285 EPtot = 2.2694 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4765 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3912 TIME(PS) = 3.912 TEMP(K) = 193.15 PRESS = 0.0 Etot = 3.4211 EKtot = 1.1515 EPtot = 2.2696 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4767 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3913 TIME(PS) = 3.913 TEMP(K) = 185.95 PRESS = 0.0 Etot = 3.3784 EKtot = 1.1086 EPtot = 2.2698 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4769 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3914 TIME(PS) = 3.914 TEMP(K) = 190.14 PRESS = 0.0 Etot = 3.4032 EKtot = 1.1335 EPtot = 2.2697 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4768 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3915 TIME(PS) = 3.915 TEMP(K) = 197.72 PRESS = 0.0 Etot = 3.4484 EKtot = 1.1787 EPtot = 2.2697 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4768 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3916 TIME(PS) = 3.916 TEMP(K) = 201.41 PRESS = 0.0 Etot = 3.4701 EKtot = 1.2007 EPtot = 2.2694 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4766 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3917 TIME(PS) = 3.917 TEMP(K) = 208.05 PRESS = 0.0 Etot = 3.5094 EKtot = 1.2403 EPtot = 2.2691 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4763 EAMBER (non-restraint) = -0.2072 ------------------------------------------------------------------------------ NSTEP = 3918 TIME(PS) = 3.918 TEMP(K) = 215.78 PRESS = 0.0 Etot = 3.5554 EKtot = 1.2864 EPtot = 2.2690 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4762 EAMBER (non-restraint) = -0.2072 ------------------------------------------------------------------------------ NSTEP = 3919 TIME(PS) = 3.919 TEMP(K) = 227.96 PRESS = 0.0 Etot = 3.6276 EKtot = 1.3590 EPtot = 2.2686 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4759 EAMBER (non-restraint) = -0.2073 ------------------------------------------------------------------------------ NSTEP = 3920 TIME(PS) = 3.920 TEMP(K) = 231.97 PRESS = 0.0 Etot = 3.6510 EKtot = 1.3829 EPtot = 2.2680 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4754 EAMBER (non-restraint) = -0.2073 ------------------------------------------------------------------------------ NSTEP = 3921 TIME(PS) = 3.921 TEMP(K) = 229.87 PRESS = 0.0 Etot = 3.6380 EKtot = 1.3704 EPtot = 2.2676 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2074 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4750 EAMBER (non-restraint) = -0.2074 ------------------------------------------------------------------------------ NSTEP = 3922 TIME(PS) = 3.922 TEMP(K) = 241.58 PRESS = 0.0 Etot = 3.7074 EKtot = 1.4402 EPtot = 2.2672 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2074 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4746 EAMBER (non-restraint) = -0.2074 ------------------------------------------------------------------------------ NSTEP = 3923 TIME(PS) = 3.923 TEMP(K) = 243.19 PRESS = 0.0 Etot = 3.7166 EKtot = 1.4498 EPtot = 2.2668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2074 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4743 EAMBER (non-restraint) = -0.2074 ------------------------------------------------------------------------------ NSTEP = 3924 TIME(PS) = 3.924 TEMP(K) = 235.26 PRESS = 0.0 Etot = 3.6689 EKtot = 1.4025 EPtot = 2.2664 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4739 EAMBER (non-restraint) = -0.2075 ------------------------------------------------------------------------------ NSTEP = 3925 TIME(PS) = 3.925 TEMP(K) = 229.88 PRESS = 0.0 Etot = 3.6362 EKtot = 1.3705 EPtot = 2.2658 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4732 EAMBER (non-restraint) = -0.2075 ------------------------------------------------------------------------------ NSTEP = 3926 TIME(PS) = 3.926 TEMP(K) = 222.18 PRESS = 0.0 Etot = 3.5898 EKtot = 1.3245 EPtot = 2.2652 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4727 EAMBER (non-restraint) = -0.2075 ------------------------------------------------------------------------------ NSTEP = 3927 TIME(PS) = 3.927 TEMP(K) = 220.45 PRESS = 0.0 Etot = 3.5786 EKtot = 1.3142 EPtot = 2.2644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4719 EAMBER (non-restraint) = -0.2075 ------------------------------------------------------------------------------ NSTEP = 3928 TIME(PS) = 3.928 TEMP(K) = 224.63 PRESS = 0.0 Etot = 3.6027 EKtot = 1.3391 EPtot = 2.2635 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4711 EAMBER (non-restraint) = -0.2075 ------------------------------------------------------------------------------ NSTEP = 3929 TIME(PS) = 3.929 TEMP(K) = 218.49 PRESS = 0.0 Etot = 3.5651 EKtot = 1.3025 EPtot = 2.2626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4702 EAMBER (non-restraint) = -0.2076 ------------------------------------------------------------------------------ NSTEP = 3930 TIME(PS) = 3.930 TEMP(K) = 211.43 PRESS = 0.0 Etot = 3.5220 EKtot = 1.2604 EPtot = 2.2616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4692 EAMBER (non-restraint) = -0.2076 ------------------------------------------------------------------------------ NSTEP = 3931 TIME(PS) = 3.931 TEMP(K) = 216.94 PRESS = 0.0 Etot = 3.5539 EKtot = 1.2933 EPtot = 2.2606 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4682 EAMBER (non-restraint) = -0.2076 ------------------------------------------------------------------------------ NSTEP = 3932 TIME(PS) = 3.932 TEMP(K) = 231.29 PRESS = 0.0 Etot = 3.6385 EKtot = 1.3789 EPtot = 2.2596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4673 EAMBER (non-restraint) = -0.2077 ------------------------------------------------------------------------------ NSTEP = 3933 TIME(PS) = 3.933 TEMP(K) = 245.51 PRESS = 0.0 Etot = 3.7220 EKtot = 1.4636 EPtot = 2.2584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4661 EAMBER (non-restraint) = -0.2077 ------------------------------------------------------------------------------ NSTEP = 3934 TIME(PS) = 3.934 TEMP(K) = 252.87 PRESS = 0.0 Etot = 3.7646 EKtot = 1.5075 EPtot = 2.2572 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4649 EAMBER (non-restraint) = -0.2077 ------------------------------------------------------------------------------ NSTEP = 3935 TIME(PS) = 3.935 TEMP(K) = 262.56 PRESS = 0.0 Etot = 3.8212 EKtot = 1.5653 EPtot = 2.2559 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4637 EAMBER (non-restraint) = -0.2078 ------------------------------------------------------------------------------ NSTEP = 3936 TIME(PS) = 3.936 TEMP(K) = 278.57 PRESS = 0.0 Etot = 3.9153 EKtot = 1.6607 EPtot = 2.2546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4624 EAMBER (non-restraint) = -0.2078 ------------------------------------------------------------------------------ NSTEP = 3937 TIME(PS) = 3.937 TEMP(K) = 275.65 PRESS = 0.0 Etot = 3.8964 EKtot = 1.6433 EPtot = 2.2530 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4609 EAMBER (non-restraint) = -0.2079 ------------------------------------------------------------------------------ NSTEP = 3938 TIME(PS) = 3.938 TEMP(K) = 253.29 PRESS = 0.0 Etot = 3.7618 EKtot = 1.5100 EPtot = 2.2518 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2080 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4598 EAMBER (non-restraint) = -0.2080 ------------------------------------------------------------------------------ NSTEP = 3939 TIME(PS) = 3.939 TEMP(K) = 234.47 PRESS = 0.0 Etot = 3.6484 EKtot = 1.3978 EPtot = 2.2506 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2081 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4586 EAMBER (non-restraint) = -0.2081 ------------------------------------------------------------------------------ NSTEP = 3940 TIME(PS) = 3.940 TEMP(K) = 223.07 PRESS = 0.0 Etot = 3.5795 EKtot = 1.3299 EPtot = 2.2496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2081 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4578 EAMBER (non-restraint) = -0.2081 ------------------------------------------------------------------------------ NSTEP = 3941 TIME(PS) = 3.941 TEMP(K) = 228.12 PRESS = 0.0 Etot = 3.6089 EKtot = 1.3600 EPtot = 2.2489 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4571 EAMBER (non-restraint) = -0.2082 ------------------------------------------------------------------------------ NSTEP = 3942 TIME(PS) = 3.942 TEMP(K) = 236.53 PRESS = 0.0 Etot = 3.6585 EKtot = 1.4101 EPtot = 2.2484 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4567 EAMBER (non-restraint) = -0.2083 ------------------------------------------------------------------------------ NSTEP = 3943 TIME(PS) = 3.943 TEMP(K) = 237.71 PRESS = 0.0 Etot = 3.6652 EKtot = 1.4172 EPtot = 2.2480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4564 EAMBER (non-restraint) = -0.2083 ------------------------------------------------------------------------------ NSTEP = 3944 TIME(PS) = 3.944 TEMP(K) = 251.05 PRESS = 0.0 Etot = 3.7441 EKtot = 1.4966 EPtot = 2.2475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4559 EAMBER (non-restraint) = -0.2084 ------------------------------------------------------------------------------ NSTEP = 3945 TIME(PS) = 3.945 TEMP(K) = 263.03 PRESS = 0.0 Etot = 3.8149 EKtot = 1.5680 EPtot = 2.2468 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4553 EAMBER (non-restraint) = -0.2084 ------------------------------------------------------------------------------ NSTEP = 3946 TIME(PS) = 3.946 TEMP(K) = 266.18 PRESS = 0.0 Etot = 3.8327 EKtot = 1.5868 EPtot = 2.2459 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4544 EAMBER (non-restraint) = -0.2085 ------------------------------------------------------------------------------ NSTEP = 3947 TIME(PS) = 3.947 TEMP(K) = 272.29 PRESS = 0.0 Etot = 3.8681 EKtot = 1.6233 EPtot = 2.2448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4533 EAMBER (non-restraint) = -0.2085 ------------------------------------------------------------------------------ NSTEP = 3948 TIME(PS) = 3.948 TEMP(K) = 280.31 PRESS = 0.0 Etot = 3.9148 EKtot = 1.6711 EPtot = 2.2437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4522 EAMBER (non-restraint) = -0.2085 ------------------------------------------------------------------------------ NSTEP = 3949 TIME(PS) = 3.949 TEMP(K) = 289.17 PRESS = 0.0 Etot = 3.9662 EKtot = 1.7239 EPtot = 2.2423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4508 EAMBER (non-restraint) = -0.2085 ------------------------------------------------------------------------------ NSTEP = 3950 TIME(PS) = 3.950 TEMP(K) = 278.66 PRESS = 0.0 Etot = 3.9020 EKtot = 1.6612 EPtot = 2.2408 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4492 EAMBER (non-restraint) = -0.2085 ------------------------------------------------------------------------------ NSTEP = 3951 TIME(PS) = 3.951 TEMP(K) = 264.93 PRESS = 0.0 Etot = 3.8185 EKtot = 1.5794 EPtot = 2.2391 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4475 EAMBER (non-restraint) = -0.2084 ------------------------------------------------------------------------------ NSTEP = 3952 TIME(PS) = 3.952 TEMP(K) = 265.97 PRESS = 0.0 Etot = 3.8228 EKtot = 1.5856 EPtot = 2.2372 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4456 EAMBER (non-restraint) = -0.2084 ------------------------------------------------------------------------------ NSTEP = 3953 TIME(PS) = 3.953 TEMP(K) = 275.77 PRESS = 0.0 Etot = 3.8792 EKtot = 1.6440 EPtot = 2.2352 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4437 EAMBER (non-restraint) = -0.2084 ------------------------------------------------------------------------------ NSTEP = 3954 TIME(PS) = 3.954 TEMP(K) = 284.47 PRESS = 0.0 Etot = 3.9289 EKtot = 1.6959 EPtot = 2.2330 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4415 EAMBER (non-restraint) = -0.2085 ------------------------------------------------------------------------------ NSTEP = 3955 TIME(PS) = 3.955 TEMP(K) = 284.64 PRESS = 0.0 Etot = 3.9274 EKtot = 1.6969 EPtot = 2.2305 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4389 EAMBER (non-restraint) = -0.2085 ------------------------------------------------------------------------------ NSTEP = 3956 TIME(PS) = 3.956 TEMP(K) = 273.68 PRESS = 0.0 Etot = 3.8594 EKtot = 1.6315 EPtot = 2.2279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4363 EAMBER (non-restraint) = -0.2084 ------------------------------------------------------------------------------ NSTEP = 3957 TIME(PS) = 3.957 TEMP(K) = 255.32 PRESS = 0.0 Etot = 3.7474 EKtot = 1.5221 EPtot = 2.2253 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4337 EAMBER (non-restraint) = -0.2084 ------------------------------------------------------------------------------ NSTEP = 3958 TIME(PS) = 3.958 TEMP(K) = 254.85 PRESS = 0.0 Etot = 3.7423 EKtot = 1.5193 EPtot = 2.2230 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4313 EAMBER (non-restraint) = -0.2083 ------------------------------------------------------------------------------ NSTEP = 3959 TIME(PS) = 3.959 TEMP(K) = 261.83 PRESS = 0.0 Etot = 3.7814 EKtot = 1.5609 EPtot = 2.2205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4288 EAMBER (non-restraint) = -0.2083 ------------------------------------------------------------------------------ NSTEP = 3960 TIME(PS) = 3.960 TEMP(K) = 259.66 PRESS = 0.0 Etot = 3.7656 EKtot = 1.5480 EPtot = 2.2176 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4258 EAMBER (non-restraint) = -0.2082 ------------------------------------------------------------------------------ NSTEP = 3961 TIME(PS) = 3.961 TEMP(K) = 264.76 PRESS = 0.0 Etot = 3.7930 EKtot = 1.5784 EPtot = 2.2146 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4228 EAMBER (non-restraint) = -0.2082 ------------------------------------------------------------------------------ NSTEP = 3962 TIME(PS) = 3.962 TEMP(K) = 284.35 PRESS = 0.0 Etot = 3.9067 EKtot = 1.6952 EPtot = 2.2115 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2081 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4196 EAMBER (non-restraint) = -0.2081 ------------------------------------------------------------------------------ NSTEP = 3963 TIME(PS) = 3.963 TEMP(K) = 299.20 PRESS = 0.0 Etot = 3.9921 EKtot = 1.7837 EPtot = 2.2084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2080 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4164 EAMBER (non-restraint) = -0.2080 ------------------------------------------------------------------------------ NSTEP = 3964 TIME(PS) = 3.964 TEMP(K) = 305.64 PRESS = 0.0 Etot = 4.0274 EKtot = 1.8221 EPtot = 2.2053 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4132 EAMBER (non-restraint) = -0.2079 ------------------------------------------------------------------------------ NSTEP = 3965 TIME(PS) = 3.965 TEMP(K) = 307.82 PRESS = 0.0 Etot = 4.0373 EKtot = 1.8351 EPtot = 2.2023 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4101 EAMBER (non-restraint) = -0.2079 ------------------------------------------------------------------------------ NSTEP = 3966 TIME(PS) = 3.966 TEMP(K) = 307.01 PRESS = 0.0 Etot = 4.0295 EKtot = 1.8302 EPtot = 2.1993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4071 EAMBER (non-restraint) = -0.2078 ------------------------------------------------------------------------------ NSTEP = 3967 TIME(PS) = 3.967 TEMP(K) = 300.00 PRESS = 0.0 Etot = 3.9848 EKtot = 1.7885 EPtot = 2.1964 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4041 EAMBER (non-restraint) = -0.2078 ------------------------------------------------------------------------------ NSTEP = 3968 TIME(PS) = 3.968 TEMP(K) = 294.49 PRESS = 0.0 Etot = 3.9492 EKtot = 1.7556 EPtot = 2.1936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4013 EAMBER (non-restraint) = -0.2077 ------------------------------------------------------------------------------ NSTEP = 3969 TIME(PS) = 3.969 TEMP(K) = 294.33 PRESS = 0.0 Etot = 3.9456 EKtot = 1.7547 EPtot = 2.1909 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3985 EAMBER (non-restraint) = -0.2076 ------------------------------------------------------------------------------ NSTEP = 3970 TIME(PS) = 3.970 TEMP(K) = 302.88 PRESS = 0.0 Etot = 3.9935 EKtot = 1.8056 EPtot = 2.1879 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3955 EAMBER (non-restraint) = -0.2076 ------------------------------------------------------------------------------ NSTEP = 3971 TIME(PS) = 3.971 TEMP(K) = 327.23 PRESS = 0.0 Etot = 4.1356 EKtot = 1.9508 EPtot = 2.1848 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3924 EAMBER (non-restraint) = -0.2076 ------------------------------------------------------------------------------ NSTEP = 3972 TIME(PS) = 3.972 TEMP(K) = 355.69 PRESS = 0.0 Etot = 4.3019 EKtot = 2.1205 EPtot = 2.1814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3890 EAMBER (non-restraint) = -0.2075 ------------------------------------------------------------------------------ NSTEP = 3973 TIME(PS) = 3.973 TEMP(K) = 374.56 PRESS = 0.0 Etot = 4.4111 EKtot = 2.2330 EPtot = 2.1781 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3856 EAMBER (non-restraint) = -0.2075 ------------------------------------------------------------------------------ NSTEP = 3974 TIME(PS) = 3.974 TEMP(K) = 369.46 PRESS = 0.0 Etot = 4.3773 EKtot = 2.2026 EPtot = 2.1747 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3822 EAMBER (non-restraint) = -0.2075 ------------------------------------------------------------------------------ NSTEP = 3975 TIME(PS) = 3.975 TEMP(K) = 375.33 PRESS = 0.0 Etot = 4.4091 EKtot = 2.2375 EPtot = 2.1716 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2074 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3789 EAMBER (non-restraint) = -0.2074 ------------------------------------------------------------------------------ NSTEP = 3976 TIME(PS) = 3.976 TEMP(K) = 385.20 PRESS = 0.0 Etot = 4.4648 EKtot = 2.2964 EPtot = 2.1685 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3758 EAMBER (non-restraint) = -0.2073 ------------------------------------------------------------------------------ NSTEP = 3977 TIME(PS) = 3.977 TEMP(K) = 380.38 PRESS = 0.0 Etot = 4.4329 EKtot = 2.2677 EPtot = 2.1652 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3724 EAMBER (non-restraint) = -0.2072 ------------------------------------------------------------------------------ NSTEP = 3978 TIME(PS) = 3.978 TEMP(K) = 379.38 PRESS = 0.0 Etot = 4.4237 EKtot = 2.2617 EPtot = 2.1620 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3691 EAMBER (non-restraint) = -0.2071 ------------------------------------------------------------------------------ NSTEP = 3979 TIME(PS) = 3.979 TEMP(K) = 378.36 PRESS = 0.0 Etot = 4.4144 EKtot = 2.2556 EPtot = 2.1588 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2070 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3658 EAMBER (non-restraint) = -0.2070 ------------------------------------------------------------------------------ NSTEP = 3980 TIME(PS) = 3.980 TEMP(K) = 398.56 PRESS = 0.0 Etot = 4.5319 EKtot = 2.3761 EPtot = 2.1558 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3627 EAMBER (non-restraint) = -0.2069 ------------------------------------------------------------------------------ NSTEP = 3981 TIME(PS) = 3.981 TEMP(K) = 427.98 PRESS = 0.0 Etot = 4.7044 EKtot = 2.5514 EPtot = 2.1530 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3597 EAMBER (non-restraint) = -0.2067 ------------------------------------------------------------------------------ NSTEP = 3982 TIME(PS) = 3.982 TEMP(K) = 434.56 PRESS = 0.0 Etot = 4.7408 EKtot = 2.5907 EPtot = 2.1502 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3568 EAMBER (non-restraint) = -0.2066 ------------------------------------------------------------------------------ NSTEP = 3983 TIME(PS) = 3.983 TEMP(K) = 424.17 PRESS = 0.0 Etot = 4.6762 EKtot = 2.5287 EPtot = 2.1475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2064 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3539 EAMBER (non-restraint) = -0.2064 ------------------------------------------------------------------------------ NSTEP = 3984 TIME(PS) = 3.984 TEMP(K) = 408.02 PRESS = 0.0 Etot = 4.5769 EKtot = 2.4324 EPtot = 2.1444 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2063 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3507 EAMBER (non-restraint) = -0.2063 ------------------------------------------------------------------------------ NSTEP = 3985 TIME(PS) = 3.985 TEMP(K) = 395.65 PRESS = 0.0 Etot = 4.4999 EKtot = 2.3587 EPtot = 2.1412 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3473 EAMBER (non-restraint) = -0.2061 ------------------------------------------------------------------------------ NSTEP = 3986 TIME(PS) = 3.986 TEMP(K) = 413.57 PRESS = 0.0 Etot = 4.6037 EKtot = 2.4655 EPtot = 2.1382 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2060 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3442 EAMBER (non-restraint) = -0.2060 ------------------------------------------------------------------------------ NSTEP = 3987 TIME(PS) = 3.987 TEMP(K) = 435.38 PRESS = 0.0 Etot = 4.7308 EKtot = 2.5956 EPtot = 2.1352 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2058 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3411 EAMBER (non-restraint) = -0.2058 ------------------------------------------------------------------------------ NSTEP = 3988 TIME(PS) = 3.988 TEMP(K) = 433.24 PRESS = 0.0 Etot = 4.7149 EKtot = 2.5828 EPtot = 2.1321 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2057 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3378 EAMBER (non-restraint) = -0.2057 ------------------------------------------------------------------------------ NSTEP = 3989 TIME(PS) = 3.989 TEMP(K) = 427.71 PRESS = 0.0 Etot = 4.6788 EKtot = 2.5498 EPtot = 2.1290 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2055 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3345 EAMBER (non-restraint) = -0.2055 ------------------------------------------------------------------------------ NSTEP = 3990 TIME(PS) = 3.990 TEMP(K) = 423.36 PRESS = 0.0 Etot = 4.6500 EKtot = 2.5239 EPtot = 2.1261 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2054 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3315 EAMBER (non-restraint) = -0.2054 ------------------------------------------------------------------------------ NSTEP = 3991 TIME(PS) = 3.991 TEMP(K) = 425.37 PRESS = 0.0 Etot = 4.6594 EKtot = 2.5358 EPtot = 2.1236 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2052 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3288 EAMBER (non-restraint) = -0.2052 ------------------------------------------------------------------------------ NSTEP = 3992 TIME(PS) = 3.992 TEMP(K) = 429.63 PRESS = 0.0 Etot = 4.6821 EKtot = 2.5613 EPtot = 2.1208 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2050 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3259 EAMBER (non-restraint) = -0.2050 ------------------------------------------------------------------------------ NSTEP = 3993 TIME(PS) = 3.993 TEMP(K) = 427.09 PRESS = 0.0 Etot = 4.6643 EKtot = 2.5461 EPtot = 2.1182 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2049 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3230 EAMBER (non-restraint) = -0.2049 ------------------------------------------------------------------------------ NSTEP = 3994 TIME(PS) = 3.994 TEMP(K) = 424.48 PRESS = 0.0 Etot = 4.6461 EKtot = 2.5306 EPtot = 2.1155 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2046 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3202 EAMBER (non-restraint) = -0.2046 ------------------------------------------------------------------------------ NSTEP = 3995 TIME(PS) = 3.995 TEMP(K) = 407.09 PRESS = 0.0 Etot = 4.5399 EKtot = 2.4269 EPtot = 2.1130 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2045 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3174 EAMBER (non-restraint) = -0.2045 ------------------------------------------------------------------------------ NSTEP = 3996 TIME(PS) = 3.996 TEMP(K) = 381.41 PRESS = 0.0 Etot = 4.3844 EKtot = 2.2738 EPtot = 2.1106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2043 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3148 EAMBER (non-restraint) = -0.2043 ------------------------------------------------------------------------------ NSTEP = 3997 TIME(PS) = 3.997 TEMP(K) = 369.68 PRESS = 0.0 Etot = 4.3120 EKtot = 2.2039 EPtot = 2.1081 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2041 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3122 EAMBER (non-restraint) = -0.2041 ------------------------------------------------------------------------------ NSTEP = 3998 TIME(PS) = 3.998 TEMP(K) = 379.01 PRESS = 0.0 Etot = 4.3651 EKtot = 2.2595 EPtot = 2.1056 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2039 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3096 EAMBER (non-restraint) = -0.2039 ------------------------------------------------------------------------------ NSTEP = 3999 TIME(PS) = 3.999 TEMP(K) = 404.23 PRESS = 0.0 Etot = 4.5127 EKtot = 2.4098 EPtot = 2.1028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2038 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3066 EAMBER (non-restraint) = -0.2038 ------------------------------------------------------------------------------ | RE_POSITION Moving by 0.796878 -1.460382 1.063248 NSTEP = 4000 TIME(PS) = 4.000 TEMP(K) = 415.44 PRESS = 0.0 Etot = 4.5766 EKtot = 2.4767 EPtot = 2.1000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2035 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3035 EAMBER (non-restraint) = -0.2035 ------------------------------------------------------------------------------ NSTEP = 4001 TIME(PS) = 4.001 TEMP(K) = 415.41 PRESS = 0.0 Etot = 3.0077 EKtot = 2.4765 EPtot = 0.5312 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2033 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7345 EAMBER (non-restraint) = -0.2033 ------------------------------------------------------------------------------ NSTEP = 4002 TIME(PS) = 4.002 TEMP(K) = 431.91 PRESS = 0.0 Etot = 3.1037 EKtot = 2.5748 EPtot = 0.5289 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2031 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7320 EAMBER (non-restraint) = -0.2031 ------------------------------------------------------------------------------ NSTEP = 4003 TIME(PS) = 4.003 TEMP(K) = 451.05 PRESS = 0.0 Etot = 3.2154 EKtot = 2.6890 EPtot = 0.5264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2029 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7292 EAMBER (non-restraint) = -0.2029 ------------------------------------------------------------------------------ NSTEP = 4004 TIME(PS) = 4.004 TEMP(K) = 461.84 PRESS = 0.0 Etot = 3.2772 EKtot = 2.7533 EPtot = 0.5239 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2026 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7265 EAMBER (non-restraint) = -0.2026 ------------------------------------------------------------------------------ NSTEP = 4005 TIME(PS) = 4.005 TEMP(K) = 477.83 PRESS = 0.0 Etot = 3.3701 EKtot = 2.8486 EPtot = 0.5214 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2024 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7239 EAMBER (non-restraint) = -0.2024 ------------------------------------------------------------------------------ NSTEP = 4006 TIME(PS) = 4.006 TEMP(K) = 494.31 PRESS = 0.0 Etot = 3.4660 EKtot = 2.9469 EPtot = 0.5191 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2022 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7213 EAMBER (non-restraint) = -0.2022 ------------------------------------------------------------------------------ NSTEP = 4007 TIME(PS) = 4.007 TEMP(K) = 506.16 PRESS = 0.0 Etot = 3.5341 EKtot = 3.0175 EPtot = 0.5166 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2020 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7186 EAMBER (non-restraint) = -0.2020 ------------------------------------------------------------------------------ NSTEP = 4008 TIME(PS) = 4.008 TEMP(K) = 514.59 PRESS = 0.0 Etot = 3.5818 EKtot = 3.0677 EPtot = 0.5141 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2018 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7159 EAMBER (non-restraint) = -0.2018 ------------------------------------------------------------------------------ NSTEP = 4009 TIME(PS) = 4.009 TEMP(K) = 508.99 PRESS = 0.0 Etot = 3.5460 EKtot = 3.0344 EPtot = 0.5116 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2016 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7132 EAMBER (non-restraint) = -0.2016 ------------------------------------------------------------------------------ NSTEP = 4010 TIME(PS) = 4.010 TEMP(K) = 497.82 PRESS = 0.0 Etot = 3.4768 EKtot = 2.9678 EPtot = 0.5090 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2014 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7104 EAMBER (non-restraint) = -0.2014 ------------------------------------------------------------------------------ NSTEP = 4011 TIME(PS) = 4.011 TEMP(K) = 504.39 PRESS = 0.0 Etot = 3.5135 EKtot = 3.0069 EPtot = 0.5066 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2012 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7078 EAMBER (non-restraint) = -0.2012 ------------------------------------------------------------------------------ NSTEP = 4012 TIME(PS) = 4.012 TEMP(K) = 514.85 PRESS = 0.0 Etot = 3.5735 EKtot = 3.0693 EPtot = 0.5042 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2010 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7052 EAMBER (non-restraint) = -0.2010 ------------------------------------------------------------------------------ NSTEP = 4013 TIME(PS) = 4.013 TEMP(K) = 526.00 PRESS = 0.0 Etot = 3.6374 EKtot = 3.1358 EPtot = 0.5016 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2009 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7025 EAMBER (non-restraint) = -0.2009 ------------------------------------------------------------------------------ NSTEP = 4014 TIME(PS) = 4.014 TEMP(K) = 532.28 PRESS = 0.0 Etot = 3.6722 EKtot = 3.1732 EPtot = 0.4990 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2007 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6997 EAMBER (non-restraint) = -0.2007 ------------------------------------------------------------------------------ NSTEP = 4015 TIME(PS) = 4.015 TEMP(K) = 536.06 PRESS = 0.0 Etot = 3.6921 EKtot = 3.1958 EPtot = 0.4963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2006 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6969 EAMBER (non-restraint) = -0.2006 ------------------------------------------------------------------------------ NSTEP = 4016 TIME(PS) = 4.016 TEMP(K) = 530.04 PRESS = 0.0 Etot = 3.6536 EKtot = 3.1599 EPtot = 0.4937 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2004 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6941 EAMBER (non-restraint) = -0.2004 ------------------------------------------------------------------------------ NSTEP = 4017 TIME(PS) = 4.017 TEMP(K) = 513.60 PRESS = 0.0 Etot = 3.5530 EKtot = 3.0619 EPtot = 0.4911 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2003 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6914 EAMBER (non-restraint) = -0.2003 ------------------------------------------------------------------------------ NSTEP = 4018 TIME(PS) = 4.018 TEMP(K) = 512.17 PRESS = 0.0 Etot = 3.5420 EKtot = 3.0533 EPtot = 0.4887 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2002 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6888 EAMBER (non-restraint) = -0.2002 ------------------------------------------------------------------------------ NSTEP = 4019 TIME(PS) = 4.019 TEMP(K) = 505.70 PRESS = 0.0 Etot = 3.5009 EKtot = 3.0148 EPtot = 0.4861 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2001 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6862 EAMBER (non-restraint) = -0.2001 ------------------------------------------------------------------------------ NSTEP = 4020 TIME(PS) = 4.020 TEMP(K) = 493.12 PRESS = 0.0 Etot = 3.4233 EKtot = 2.9398 EPtot = 0.4835 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6835 EAMBER (non-restraint) = -0.2000 ------------------------------------------------------------------------------ NSTEP = 4021 TIME(PS) = 4.021 TEMP(K) = 489.84 PRESS = 0.0 Etot = 3.4011 EKtot = 2.9202 EPtot = 0.4809 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6808 EAMBER (non-restraint) = -0.1999 ------------------------------------------------------------------------------ NSTEP = 4022 TIME(PS) = 4.022 TEMP(K) = 496.89 PRESS = 0.0 Etot = 3.4407 EKtot = 2.9623 EPtot = 0.4785 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6783 EAMBER (non-restraint) = -0.1998 ------------------------------------------------------------------------------ NSTEP = 4023 TIME(PS) = 4.023 TEMP(K) = 503.41 PRESS = 0.0 Etot = 3.4771 EKtot = 3.0011 EPtot = 0.4760 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6757 EAMBER (non-restraint) = -0.1997 ------------------------------------------------------------------------------ NSTEP = 4024 TIME(PS) = 4.024 TEMP(K) = 492.01 PRESS = 0.0 Etot = 3.4067 EKtot = 2.9332 EPtot = 0.4736 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6731 EAMBER (non-restraint) = -0.1996 ------------------------------------------------------------------------------ NSTEP = 4025 TIME(PS) = 4.025 TEMP(K) = 487.79 PRESS = 0.0 Etot = 3.3792 EKtot = 2.9080 EPtot = 0.4712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6707 EAMBER (non-restraint) = -0.1995 ------------------------------------------------------------------------------ NSTEP = 4026 TIME(PS) = 4.026 TEMP(K) = 490.15 PRESS = 0.0 Etot = 3.3908 EKtot = 2.9221 EPtot = 0.4688 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6681 EAMBER (non-restraint) = -0.1993 ------------------------------------------------------------------------------ NSTEP = 4027 TIME(PS) = 4.027 TEMP(K) = 493.06 PRESS = 0.0 Etot = 3.4058 EKtot = 2.9394 EPtot = 0.4664 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6656 EAMBER (non-restraint) = -0.1992 ------------------------------------------------------------------------------ NSTEP = 4028 TIME(PS) = 4.028 TEMP(K) = 503.87 PRESS = 0.0 Etot = 3.4678 EKtot = 3.0038 EPtot = 0.4640 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1991 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6631 EAMBER (non-restraint) = -0.1991 ------------------------------------------------------------------------------ NSTEP = 4029 TIME(PS) = 4.029 TEMP(K) = 508.92 PRESS = 0.0 Etot = 3.4957 EKtot = 3.0339 EPtot = 0.4617 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1990 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6607 EAMBER (non-restraint) = -0.1990 ------------------------------------------------------------------------------ NSTEP = 4030 TIME(PS) = 4.030 TEMP(K) = 506.10 PRESS = 0.0 Etot = 3.4765 EKtot = 3.0172 EPtot = 0.4594 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6583 EAMBER (non-restraint) = -0.1989 ------------------------------------------------------------------------------ NSTEP = 4031 TIME(PS) = 4.031 TEMP(K) = 506.98 PRESS = 0.0 Etot = 3.4792 EKtot = 3.0224 EPtot = 0.4569 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1988 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6557 EAMBER (non-restraint) = -0.1988 ------------------------------------------------------------------------------ NSTEP = 4032 TIME(PS) = 4.032 TEMP(K) = 509.97 PRESS = 0.0 Etot = 3.4946 EKtot = 3.0402 EPtot = 0.4544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6531 EAMBER (non-restraint) = -0.1987 ------------------------------------------------------------------------------ NSTEP = 4033 TIME(PS) = 4.033 TEMP(K) = 502.39 PRESS = 0.0 Etot = 3.4467 EKtot = 2.9950 EPtot = 0.4517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1986 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6503 EAMBER (non-restraint) = -0.1986 ------------------------------------------------------------------------------ NSTEP = 4034 TIME(PS) = 4.034 TEMP(K) = 504.49 PRESS = 0.0 Etot = 3.4567 EKtot = 3.0076 EPtot = 0.4491 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1985 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6476 EAMBER (non-restraint) = -0.1985 ------------------------------------------------------------------------------ NSTEP = 4035 TIME(PS) = 4.035 TEMP(K) = 524.39 PRESS = 0.0 Etot = 3.5729 EKtot = 3.1262 EPtot = 0.4467 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1984 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6451 EAMBER (non-restraint) = -0.1984 ------------------------------------------------------------------------------ NSTEP = 4036 TIME(PS) = 4.036 TEMP(K) = 528.08 PRESS = 0.0 Etot = 3.5927 EKtot = 3.1482 EPtot = 0.4445 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1982 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6428 EAMBER (non-restraint) = -0.1982 ------------------------------------------------------------------------------ NSTEP = 4037 TIME(PS) = 4.037 TEMP(K) = 521.41 PRESS = 0.0 Etot = 3.5508 EKtot = 3.1085 EPtot = 0.4423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1981 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6404 EAMBER (non-restraint) = -0.1981 ------------------------------------------------------------------------------ NSTEP = 4038 TIME(PS) = 4.038 TEMP(K) = 512.63 PRESS = 0.0 Etot = 3.4960 EKtot = 3.0561 EPtot = 0.4400 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1980 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6380 EAMBER (non-restraint) = -0.1980 ------------------------------------------------------------------------------ NSTEP = 4039 TIME(PS) = 4.039 TEMP(K) = 509.32 PRESS = 0.0 Etot = 3.4741 EKtot = 3.0363 EPtot = 0.4378 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6356 EAMBER (non-restraint) = -0.1979 ------------------------------------------------------------------------------ NSTEP = 4040 TIME(PS) = 4.040 TEMP(K) = 507.21 PRESS = 0.0 Etot = 3.4593 EKtot = 3.0238 EPtot = 0.4355 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1977 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6332 EAMBER (non-restraint) = -0.1977 ------------------------------------------------------------------------------ NSTEP = 4041 TIME(PS) = 4.041 TEMP(K) = 508.99 PRESS = 0.0 Etot = 3.4678 EKtot = 3.0344 EPtot = 0.4334 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1976 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6310 EAMBER (non-restraint) = -0.1976 ------------------------------------------------------------------------------ NSTEP = 4042 TIME(PS) = 4.042 TEMP(K) = 508.91 PRESS = 0.0 Etot = 3.4649 EKtot = 3.0339 EPtot = 0.4310 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1975 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6285 EAMBER (non-restraint) = -0.1975 ------------------------------------------------------------------------------ NSTEP = 4043 TIME(PS) = 4.043 TEMP(K) = 511.23 PRESS = 0.0 Etot = 3.4763 EKtot = 3.0477 EPtot = 0.4286 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1974 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6260 EAMBER (non-restraint) = -0.1974 ------------------------------------------------------------------------------ NSTEP = 4044 TIME(PS) = 4.044 TEMP(K) = 524.87 PRESS = 0.0 Etot = 3.5552 EKtot = 3.1291 EPtot = 0.4262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6235 EAMBER (non-restraint) = -0.1973 ------------------------------------------------------------------------------ NSTEP = 4045 TIME(PS) = 4.045 TEMP(K) = 528.09 PRESS = 0.0 Etot = 3.5722 EKtot = 3.1483 EPtot = 0.4239 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6211 EAMBER (non-restraint) = -0.1972 ------------------------------------------------------------------------------ NSTEP = 4046 TIME(PS) = 4.046 TEMP(K) = 531.71 PRESS = 0.0 Etot = 3.5914 EKtot = 3.1699 EPtot = 0.4215 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6186 EAMBER (non-restraint) = -0.1971 ------------------------------------------------------------------------------ NSTEP = 4047 TIME(PS) = 4.047 TEMP(K) = 514.46 PRESS = 0.0 Etot = 3.4861 EKtot = 3.0670 EPtot = 0.4192 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6161 EAMBER (non-restraint) = -0.1969 ------------------------------------------------------------------------------ NSTEP = 4048 TIME(PS) = 4.048 TEMP(K) = 496.29 PRESS = 0.0 Etot = 3.3755 EKtot = 2.9587 EPtot = 0.4168 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6136 EAMBER (non-restraint) = -0.1968 ------------------------------------------------------------------------------ NSTEP = 4049 TIME(PS) = 4.049 TEMP(K) = 482.39 PRESS = 0.0 Etot = 3.2903 EKtot = 2.8758 EPtot = 0.4145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1966 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6111 EAMBER (non-restraint) = -0.1966 ------------------------------------------------------------------------------ NSTEP = 4050 TIME(PS) = 4.050 TEMP(K) = 477.07 PRESS = 0.0 Etot = 3.2562 EKtot = 2.8441 EPtot = 0.4122 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1965 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6086 EAMBER (non-restraint) = -0.1965 ------------------------------------------------------------------------------ NSTEP = 4051 TIME(PS) = 4.051 TEMP(K) = 494.80 PRESS = 0.0 Etot = 3.3597 EKtot = 2.9498 EPtot = 0.4099 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1963 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6062 EAMBER (non-restraint) = -0.1963 ------------------------------------------------------------------------------ NSTEP = 4052 TIME(PS) = 4.052 TEMP(K) = 498.47 PRESS = 0.0 Etot = 3.3792 EKtot = 2.9717 EPtot = 0.4075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1961 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6036 EAMBER (non-restraint) = -0.1961 ------------------------------------------------------------------------------ NSTEP = 4053 TIME(PS) = 4.053 TEMP(K) = 481.51 PRESS = 0.0 Etot = 3.2757 EKtot = 2.8706 EPtot = 0.4052 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1959 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6011 EAMBER (non-restraint) = -0.1959 ------------------------------------------------------------------------------ NSTEP = 4054 TIME(PS) = 4.054 TEMP(K) = 469.22 PRESS = 0.0 Etot = 3.2001 EKtot = 2.7973 EPtot = 0.4028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1957 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5985 EAMBER (non-restraint) = -0.1957 ------------------------------------------------------------------------------ NSTEP = 4055 TIME(PS) = 4.055 TEMP(K) = 463.39 PRESS = 0.0 Etot = 3.1631 EKtot = 2.7626 EPtot = 0.4005 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1955 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5960 EAMBER (non-restraint) = -0.1955 ------------------------------------------------------------------------------ NSTEP = 4056 TIME(PS) = 4.056 TEMP(K) = 456.50 PRESS = 0.0 Etot = 3.1197 EKtot = 2.7215 EPtot = 0.3982 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1953 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5935 EAMBER (non-restraint) = -0.1953 ------------------------------------------------------------------------------ NSTEP = 4057 TIME(PS) = 4.057 TEMP(K) = 462.76 PRESS = 0.0 Etot = 3.1546 EKtot = 2.7588 EPtot = 0.3958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1951 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5909 EAMBER (non-restraint) = -0.1951 ------------------------------------------------------------------------------ NSTEP = 4058 TIME(PS) = 4.058 TEMP(K) = 464.27 PRESS = 0.0 Etot = 3.1610 EKtot = 2.7678 EPtot = 0.3933 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1949 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5882 EAMBER (non-restraint) = -0.1949 ------------------------------------------------------------------------------ NSTEP = 4059 TIME(PS) = 4.059 TEMP(K) = 448.62 PRESS = 0.0 Etot = 3.0652 EKtot = 2.6745 EPtot = 0.3907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1947 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5855 EAMBER (non-restraint) = -0.1947 ------------------------------------------------------------------------------ NSTEP = 4060 TIME(PS) = 4.060 TEMP(K) = 431.78 PRESS = 0.0 Etot = 2.9623 EKtot = 2.5741 EPtot = 0.3882 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1945 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5828 EAMBER (non-restraint) = -0.1945 ------------------------------------------------------------------------------ NSTEP = 4061 TIME(PS) = 4.061 TEMP(K) = 415.83 PRESS = 0.0 Etot = 2.8647 EKtot = 2.4790 EPtot = 0.3857 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1943 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5801 EAMBER (non-restraint) = -0.1943 ------------------------------------------------------------------------------ NSTEP = 4062 TIME(PS) = 4.062 TEMP(K) = 419.90 PRESS = 0.0 Etot = 2.8864 EKtot = 2.5032 EPtot = 0.3832 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1942 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5774 EAMBER (non-restraint) = -0.1942 ------------------------------------------------------------------------------ NSTEP = 4063 TIME(PS) = 4.063 TEMP(K) = 419.62 PRESS = 0.0 Etot = 2.8822 EKtot = 2.5016 EPtot = 0.3807 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1940 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5746 EAMBER (non-restraint) = -0.1940 ------------------------------------------------------------------------------ NSTEP = 4064 TIME(PS) = 4.064 TEMP(K) = 405.00 PRESS = 0.0 Etot = 2.7925 EKtot = 2.4144 EPtot = 0.3781 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1939 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5719 EAMBER (non-restraint) = -0.1939 ------------------------------------------------------------------------------ NSTEP = 4065 TIME(PS) = 4.065 TEMP(K) = 417.79 PRESS = 0.0 Etot = 2.8661 EKtot = 2.4907 EPtot = 0.3755 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1938 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5692 EAMBER (non-restraint) = -0.1938 ------------------------------------------------------------------------------ NSTEP = 4066 TIME(PS) = 4.066 TEMP(K) = 430.61 PRESS = 0.0 Etot = 2.9399 EKtot = 2.5671 EPtot = 0.3728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1936 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5664 EAMBER (non-restraint) = -0.1936 ------------------------------------------------------------------------------ NSTEP = 4067 TIME(PS) = 4.067 TEMP(K) = 421.32 PRESS = 0.0 Etot = 2.8818 EKtot = 2.5117 EPtot = 0.3701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1935 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5636 EAMBER (non-restraint) = -0.1935 ------------------------------------------------------------------------------ NSTEP = 4068 TIME(PS) = 4.068 TEMP(K) = 427.92 PRESS = 0.0 Etot = 2.9184 EKtot = 2.5511 EPtot = 0.3673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1934 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5607 EAMBER (non-restraint) = -0.1934 ------------------------------------------------------------------------------ NSTEP = 4069 TIME(PS) = 4.069 TEMP(K) = 453.27 PRESS = 0.0 Etot = 3.0666 EKtot = 2.7022 EPtot = 0.3644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1933 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5577 EAMBER (non-restraint) = -0.1933 ------------------------------------------------------------------------------ NSTEP = 4070 TIME(PS) = 4.070 TEMP(K) = 458.50 PRESS = 0.0 Etot = 3.0948 EKtot = 2.7334 EPtot = 0.3614 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1932 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5546 EAMBER (non-restraint) = -0.1932 ------------------------------------------------------------------------------ NSTEP = 4071 TIME(PS) = 4.071 TEMP(K) = 450.87 PRESS = 0.0 Etot = 3.0464 EKtot = 2.6879 EPtot = 0.3585 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5516 EAMBER (non-restraint) = -0.1931 ------------------------------------------------------------------------------ NSTEP = 4072 TIME(PS) = 4.072 TEMP(K) = 463.58 PRESS = 0.0 Etot = 3.1193 EKtot = 2.7636 EPtot = 0.3557 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1929 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5486 EAMBER (non-restraint) = -0.1929 ------------------------------------------------------------------------------ NSTEP = 4073 TIME(PS) = 4.073 TEMP(K) = 476.28 PRESS = 0.0 Etot = 3.1922 EKtot = 2.8394 EPtot = 0.3528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1928 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5456 EAMBER (non-restraint) = -0.1928 ------------------------------------------------------------------------------ NSTEP = 4074 TIME(PS) = 4.074 TEMP(K) = 487.39 PRESS = 0.0 Etot = 3.2557 EKtot = 2.9056 EPtot = 0.3501 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1926 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5427 EAMBER (non-restraint) = -0.1926 ------------------------------------------------------------------------------ NSTEP = 4075 TIME(PS) = 4.075 TEMP(K) = 502.58 PRESS = 0.0 Etot = 3.3434 EKtot = 2.9962 EPtot = 0.3472 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1924 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5396 EAMBER (non-restraint) = -0.1924 ------------------------------------------------------------------------------ NSTEP = 4076 TIME(PS) = 4.076 TEMP(K) = 520.79 PRESS = 0.0 Etot = 3.4489 EKtot = 3.1047 EPtot = 0.3442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1923 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5365 EAMBER (non-restraint) = -0.1923 ------------------------------------------------------------------------------ NSTEP = 4077 TIME(PS) = 4.077 TEMP(K) = 554.74 PRESS = 0.0 Etot = 3.6483 EKtot = 3.3071 EPtot = 0.3412 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1921 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5333 EAMBER (non-restraint) = -0.1921 ------------------------------------------------------------------------------ NSTEP = 4078 TIME(PS) = 4.078 TEMP(K) = 580.67 PRESS = 0.0 Etot = 3.7997 EKtot = 3.4617 EPtot = 0.3380 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1919 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5299 EAMBER (non-restraint) = -0.1919 ------------------------------------------------------------------------------ NSTEP = 4079 TIME(PS) = 4.079 TEMP(K) = 596.24 PRESS = 0.0 Etot = 3.8893 EKtot = 3.5545 EPtot = 0.3347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1918 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5265 EAMBER (non-restraint) = -0.1918 ------------------------------------------------------------------------------ NSTEP = 4080 TIME(PS) = 4.080 TEMP(K) = 627.62 PRESS = 0.0 Etot = 4.0731 EKtot = 3.7416 EPtot = 0.3315 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1916 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5231 EAMBER (non-restraint) = -0.1916 ------------------------------------------------------------------------------ NSTEP = 4081 TIME(PS) = 4.081 TEMP(K) = 647.59 PRESS = 0.0 Etot = 4.1886 EKtot = 3.8607 EPtot = 0.3280 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1914 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5194 EAMBER (non-restraint) = -0.1914 ------------------------------------------------------------------------------ NSTEP = 4082 TIME(PS) = 4.082 TEMP(K) = 660.24 PRESS = 0.0 Etot = 4.2607 EKtot = 3.9361 EPtot = 0.3246 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1913 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5158 EAMBER (non-restraint) = -0.1913 ------------------------------------------------------------------------------ NSTEP = 4083 TIME(PS) = 4.083 TEMP(K) = 666.06 PRESS = 0.0 Etot = 4.2919 EKtot = 3.9708 EPtot = 0.3212 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1911 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5122 EAMBER (non-restraint) = -0.1911 ------------------------------------------------------------------------------ NSTEP = 4084 TIME(PS) = 4.084 TEMP(K) = 677.41 PRESS = 0.0 Etot = 4.3562 EKtot = 4.0384 EPtot = 0.3177 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1909 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5087 EAMBER (non-restraint) = -0.1909 ------------------------------------------------------------------------------ NSTEP = 4085 TIME(PS) = 4.085 TEMP(K) = 696.41 PRESS = 0.0 Etot = 4.4659 EKtot = 4.1517 EPtot = 0.3142 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1908 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5050 EAMBER (non-restraint) = -0.1908 ------------------------------------------------------------------------------ NSTEP = 4086 TIME(PS) = 4.086 TEMP(K) = 689.87 PRESS = 0.0 Etot = 4.4234 EKtot = 4.1127 EPtot = 0.3107 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1906 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5013 EAMBER (non-restraint) = -0.1906 ------------------------------------------------------------------------------ NSTEP = 4087 TIME(PS) = 4.087 TEMP(K) = 694.07 PRESS = 0.0 Etot = 4.4449 EKtot = 4.1378 EPtot = 0.3071 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1904 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4976 EAMBER (non-restraint) = -0.1904 ------------------------------------------------------------------------------ NSTEP = 4088 TIME(PS) = 4.088 TEMP(K) = 693.25 PRESS = 0.0 Etot = 4.4365 EKtot = 4.1328 EPtot = 0.3036 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1903 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4939 EAMBER (non-restraint) = -0.1903 ------------------------------------------------------------------------------ NSTEP = 4089 TIME(PS) = 4.089 TEMP(K) = 686.34 PRESS = 0.0 Etot = 4.3919 EKtot = 4.0917 EPtot = 0.3002 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1901 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4903 EAMBER (non-restraint) = -0.1901 ------------------------------------------------------------------------------ NSTEP = 4090 TIME(PS) = 4.090 TEMP(K) = 684.00 PRESS = 0.0 Etot = 4.3746 EKtot = 4.0777 EPtot = 0.2969 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1899 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4869 EAMBER (non-restraint) = -0.1899 ------------------------------------------------------------------------------ NSTEP = 4091 TIME(PS) = 4.091 TEMP(K) = 691.16 PRESS = 0.0 Etot = 4.4140 EKtot = 4.1204 EPtot = 0.2936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1898 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4833 EAMBER (non-restraint) = -0.1898 ------------------------------------------------------------------------------ NSTEP = 4092 TIME(PS) = 4.092 TEMP(K) = 687.05 PRESS = 0.0 Etot = 4.3859 EKtot = 4.0959 EPtot = 0.2901 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1896 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4797 EAMBER (non-restraint) = -0.1896 ------------------------------------------------------------------------------ NSTEP = 4093 TIME(PS) = 4.093 TEMP(K) = 679.07 PRESS = 0.0 Etot = 4.3350 EKtot = 4.0483 EPtot = 0.2867 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1895 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4762 EAMBER (non-restraint) = -0.1895 ------------------------------------------------------------------------------ NSTEP = 4094 TIME(PS) = 4.094 TEMP(K) = 676.73 PRESS = 0.0 Etot = 4.3177 EKtot = 4.0343 EPtot = 0.2834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1894 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4727 EAMBER (non-restraint) = -0.1894 ------------------------------------------------------------------------------ NSTEP = 4095 TIME(PS) = 4.095 TEMP(K) = 679.71 PRESS = 0.0 Etot = 4.3323 EKtot = 4.0522 EPtot = 0.2801 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1892 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4694 EAMBER (non-restraint) = -0.1892 ------------------------------------------------------------------------------ NSTEP = 4096 TIME(PS) = 4.096 TEMP(K) = 688.39 PRESS = 0.0 Etot = 4.3807 EKtot = 4.1039 EPtot = 0.2768 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1891 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4659 EAMBER (non-restraint) = -0.1891 ------------------------------------------------------------------------------ NSTEP = 4097 TIME(PS) = 4.097 TEMP(K) = 687.83 PRESS = 0.0 Etot = 4.3741 EKtot = 4.1005 EPtot = 0.2736 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1889 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4625 EAMBER (non-restraint) = -0.1889 ------------------------------------------------------------------------------ NSTEP = 4098 TIME(PS) = 4.098 TEMP(K) = 699.14 PRESS = 0.0 Etot = 4.4384 EKtot = 4.1680 EPtot = 0.2704 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1887 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4592 EAMBER (non-restraint) = -0.1887 ------------------------------------------------------------------------------ NSTEP = 4099 TIME(PS) = 4.099 TEMP(K) = 709.05 PRESS = 0.0 Etot = 4.4944 EKtot = 4.2271 EPtot = 0.2673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1886 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4559 EAMBER (non-restraint) = -0.1886 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 4.100 TEMP(K) = 690.71 PRESS = 0.0 Etot = 4.3818 EKtot = 4.1177 EPtot = 0.2642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1884 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4526 EAMBER (non-restraint) = -0.1884 ------------------------------------------------------------------------------ NSTEP = 4101 TIME(PS) = 4.101 TEMP(K) = 670.03 PRESS = 0.0 Etot = 4.2555 EKtot = 3.9944 EPtot = 0.2611 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1883 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4494 EAMBER (non-restraint) = -0.1883 ------------------------------------------------------------------------------ NSTEP = 4102 TIME(PS) = 4.102 TEMP(K) = 655.73 PRESS = 0.0 Etot = 4.1674 EKtot = 3.9092 EPtot = 0.2582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1881 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4463 EAMBER (non-restraint) = -0.1881 ------------------------------------------------------------------------------ NSTEP = 4103 TIME(PS) = 4.103 TEMP(K) = 642.98 PRESS = 0.0 Etot = 4.0886 EKtot = 3.8332 EPtot = 0.2554 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1880 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4434 EAMBER (non-restraint) = -0.1880 ------------------------------------------------------------------------------ NSTEP = 4104 TIME(PS) = 4.104 TEMP(K) = 642.74 PRESS = 0.0 Etot = 4.0844 EKtot = 3.8317 EPtot = 0.2527 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1878 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4406 EAMBER (non-restraint) = -0.1878 ------------------------------------------------------------------------------ NSTEP = 4105 TIME(PS) = 4.105 TEMP(K) = 635.11 PRESS = 0.0 Etot = 4.0363 EKtot = 3.7863 EPtot = 0.2500 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1877 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4377 EAMBER (non-restraint) = -0.1877 ------------------------------------------------------------------------------ NSTEP = 4106 TIME(PS) = 4.106 TEMP(K) = 626.06 PRESS = 0.0 Etot = 3.9797 EKtot = 3.7323 EPtot = 0.2474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1875 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4349 EAMBER (non-restraint) = -0.1875 ------------------------------------------------------------------------------ NSTEP = 4107 TIME(PS) = 4.107 TEMP(K) = 611.02 PRESS = 0.0 Etot = 3.8874 EKtot = 3.6426 EPtot = 0.2448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1873 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4321 EAMBER (non-restraint) = -0.1873 ------------------------------------------------------------------------------ NSTEP = 4108 TIME(PS) = 4.108 TEMP(K) = 598.97 PRESS = 0.0 Etot = 3.8130 EKtot = 3.5708 EPtot = 0.2422 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1871 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4293 EAMBER (non-restraint) = -0.1871 ------------------------------------------------------------------------------ NSTEP = 4109 TIME(PS) = 4.109 TEMP(K) = 623.61 PRESS = 0.0 Etot = 3.9573 EKtot = 3.7177 EPtot = 0.2396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1869 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4265 EAMBER (non-restraint) = -0.1869 ------------------------------------------------------------------------------ NSTEP = 4110 TIME(PS) = 4.110 TEMP(K) = 639.10 PRESS = 0.0 Etot = 4.0470 EKtot = 3.8101 EPtot = 0.2370 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1867 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4237 EAMBER (non-restraint) = -0.1867 ------------------------------------------------------------------------------ NSTEP = 4111 TIME(PS) = 4.111 TEMP(K) = 624.09 PRESS = 0.0 Etot = 3.9549 EKtot = 3.7206 EPtot = 0.2343 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1865 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4209 EAMBER (non-restraint) = -0.1865 ------------------------------------------------------------------------------ NSTEP = 4112 TIME(PS) = 4.112 TEMP(K) = 611.10 PRESS = 0.0 Etot = 3.8749 EKtot = 3.6431 EPtot = 0.2318 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1863 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4181 EAMBER (non-restraint) = -0.1863 ------------------------------------------------------------------------------ NSTEP = 4113 TIME(PS) = 4.113 TEMP(K) = 601.65 PRESS = 0.0 Etot = 3.8160 EKtot = 3.5868 EPtot = 0.2292 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1861 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4153 EAMBER (non-restraint) = -0.1861 ------------------------------------------------------------------------------ NSTEP = 4114 TIME(PS) = 4.114 TEMP(K) = 608.18 PRESS = 0.0 Etot = 3.8525 EKtot = 3.6257 EPtot = 0.2268 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1859 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4127 EAMBER (non-restraint) = -0.1859 ------------------------------------------------------------------------------ NSTEP = 4115 TIME(PS) = 4.115 TEMP(K) = 625.08 PRESS = 0.0 Etot = 3.9507 EKtot = 3.7265 EPtot = 0.2242 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1857 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4099 EAMBER (non-restraint) = -0.1857 ------------------------------------------------------------------------------ NSTEP = 4116 TIME(PS) = 4.116 TEMP(K) = 625.99 PRESS = 0.0 Etot = 3.9536 EKtot = 3.7319 EPtot = 0.2217 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1855 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4072 EAMBER (non-restraint) = -0.1855 ------------------------------------------------------------------------------ NSTEP = 4117 TIME(PS) = 4.117 TEMP(K) = 624.75 PRESS = 0.0 Etot = 3.9438 EKtot = 3.7245 EPtot = 0.2193 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1853 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4046 EAMBER (non-restraint) = -0.1853 ------------------------------------------------------------------------------ NSTEP = 4118 TIME(PS) = 4.118 TEMP(K) = 636.04 PRESS = 0.0 Etot = 4.0087 EKtot = 3.7918 EPtot = 0.2169 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1851 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4019 EAMBER (non-restraint) = -0.1851 ------------------------------------------------------------------------------ NSTEP = 4119 TIME(PS) = 4.119 TEMP(K) = 639.91 PRESS = 0.0 Etot = 4.0294 EKtot = 3.8149 EPtot = 0.2145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1848 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3993 EAMBER (non-restraint) = -0.1848 ------------------------------------------------------------------------------ NSTEP = 4120 TIME(PS) = 4.120 TEMP(K) = 624.04 PRESS = 0.0 Etot = 3.9325 EKtot = 3.7202 EPtot = 0.2122 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1846 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3969 EAMBER (non-restraint) = -0.1846 ------------------------------------------------------------------------------ NSTEP = 4121 TIME(PS) = 4.121 TEMP(K) = 616.20 PRESS = 0.0 Etot = 3.8836 EKtot = 3.6735 EPtot = 0.2101 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1844 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3945 EAMBER (non-restraint) = -0.1844 ------------------------------------------------------------------------------ NSTEP = 4122 TIME(PS) = 4.122 TEMP(K) = 629.66 PRESS = 0.0 Etot = 3.9616 EKtot = 3.7538 EPtot = 0.2078 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1842 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3920 EAMBER (non-restraint) = -0.1842 ------------------------------------------------------------------------------ NSTEP = 4123 TIME(PS) = 4.123 TEMP(K) = 623.53 PRESS = 0.0 Etot = 3.9227 EKtot = 3.7172 EPtot = 0.2055 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1840 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3894 EAMBER (non-restraint) = -0.1840 ------------------------------------------------------------------------------ NSTEP = 4124 TIME(PS) = 4.124 TEMP(K) = 598.94 PRESS = 0.0 Etot = 3.7738 EKtot = 3.5706 EPtot = 0.2031 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1838 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3869 EAMBER (non-restraint) = -0.1838 ------------------------------------------------------------------------------ NSTEP = 4125 TIME(PS) = 4.125 TEMP(K) = 581.92 PRESS = 0.0 Etot = 3.6701 EKtot = 3.4692 EPtot = 0.2009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1836 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3845 EAMBER (non-restraint) = -0.1836 ------------------------------------------------------------------------------ NSTEP = 4126 TIME(PS) = 4.126 TEMP(K) = 576.44 PRESS = 0.0 Etot = 3.6353 EKtot = 3.4365 EPtot = 0.1987 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1834 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3821 EAMBER (non-restraint) = -0.1834 ------------------------------------------------------------------------------ NSTEP = 4127 TIME(PS) = 4.127 TEMP(K) = 583.53 PRESS = 0.0 Etot = 3.6753 EKtot = 3.4787 EPtot = 0.1965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1832 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3798 EAMBER (non-restraint) = -0.1832 ------------------------------------------------------------------------------ NSTEP = 4128 TIME(PS) = 4.128 TEMP(K) = 575.84 PRESS = 0.0 Etot = 3.6272 EKtot = 3.4329 EPtot = 0.1943 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1831 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3774 EAMBER (non-restraint) = -0.1831 ------------------------------------------------------------------------------ NSTEP = 4129 TIME(PS) = 4.129 TEMP(K) = 563.68 PRESS = 0.0 Etot = 3.5525 EKtot = 3.3604 EPtot = 0.1921 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1830 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3751 EAMBER (non-restraint) = -0.1830 ------------------------------------------------------------------------------ NSTEP = 4130 TIME(PS) = 4.130 TEMP(K) = 549.22 PRESS = 0.0 Etot = 3.4640 EKtot = 3.2742 EPtot = 0.1898 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1828 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3726 EAMBER (non-restraint) = -0.1828 ------------------------------------------------------------------------------ NSTEP = 4131 TIME(PS) = 4.131 TEMP(K) = 525.84 PRESS = 0.0 Etot = 3.3224 EKtot = 3.1348 EPtot = 0.1876 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1827 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3702 EAMBER (non-restraint) = -0.1827 ------------------------------------------------------------------------------ NSTEP = 4132 TIME(PS) = 4.132 TEMP(K) = 521.87 PRESS = 0.0 Etot = 3.2965 EKtot = 3.1112 EPtot = 0.1853 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1826 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3679 EAMBER (non-restraint) = -0.1826 ------------------------------------------------------------------------------ NSTEP = 4133 TIME(PS) = 4.133 TEMP(K) = 533.19 PRESS = 0.0 Etot = 3.3618 EKtot = 3.1786 EPtot = 0.1831 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1825 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3656 EAMBER (non-restraint) = -0.1825 ------------------------------------------------------------------------------ NSTEP = 4134 TIME(PS) = 4.134 TEMP(K) = 540.25 PRESS = 0.0 Etot = 3.4017 EKtot = 3.2207 EPtot = 0.1810 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1823 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3633 EAMBER (non-restraint) = -0.1823 ------------------------------------------------------------------------------ NSTEP = 4135 TIME(PS) = 4.135 TEMP(K) = 528.08 PRESS = 0.0 Etot = 3.3270 EKtot = 3.1482 EPtot = 0.1789 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1822 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3611 EAMBER (non-restraint) = -0.1822 ------------------------------------------------------------------------------ NSTEP = 4136 TIME(PS) = 4.136 TEMP(K) = 520.09 PRESS = 0.0 Etot = 3.2773 EKtot = 3.1006 EPtot = 0.1767 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1821 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3588 EAMBER (non-restraint) = -0.1821 ------------------------------------------------------------------------------ NSTEP = 4137 TIME(PS) = 4.137 TEMP(K) = 521.56 PRESS = 0.0 Etot = 3.2840 EKtot = 3.1093 EPtot = 0.1747 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1819 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3566 EAMBER (non-restraint) = -0.1819 ------------------------------------------------------------------------------ NSTEP = 4138 TIME(PS) = 4.138 TEMP(K) = 510.13 PRESS = 0.0 Etot = 3.2137 EKtot = 3.0412 EPtot = 0.1725 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1818 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3544 EAMBER (non-restraint) = -0.1818 ------------------------------------------------------------------------------ NSTEP = 4139 TIME(PS) = 4.139 TEMP(K) = 494.54 PRESS = 0.0 Etot = 3.1187 EKtot = 2.9482 EPtot = 0.1705 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1817 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3522 EAMBER (non-restraint) = -0.1817 ------------------------------------------------------------------------------ NSTEP = 4140 TIME(PS) = 4.140 TEMP(K) = 503.72 PRESS = 0.0 Etot = 3.1714 EKtot = 3.0029 EPtot = 0.1685 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3500 EAMBER (non-restraint) = -0.1816 ------------------------------------------------------------------------------ NSTEP = 4141 TIME(PS) = 4.141 TEMP(K) = 516.21 PRESS = 0.0 Etot = 3.2438 EKtot = 3.0774 EPtot = 0.1664 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3478 EAMBER (non-restraint) = -0.1814 ------------------------------------------------------------------------------ NSTEP = 4142 TIME(PS) = 4.142 TEMP(K) = 514.97 PRESS = 0.0 Etot = 3.2344 EKtot = 3.0700 EPtot = 0.1643 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1813 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3456 EAMBER (non-restraint) = -0.1813 ------------------------------------------------------------------------------ NSTEP = 4143 TIME(PS) = 4.143 TEMP(K) = 516.36 PRESS = 0.0 Etot = 3.2406 EKtot = 3.0783 EPtot = 0.1622 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3434 EAMBER (non-restraint) = -0.1812 ------------------------------------------------------------------------------ NSTEP = 4144 TIME(PS) = 4.144 TEMP(K) = 498.90 PRESS = 0.0 Etot = 3.1345 EKtot = 2.9743 EPtot = 0.1602 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3412 EAMBER (non-restraint) = -0.1810 ------------------------------------------------------------------------------ NSTEP = 4145 TIME(PS) = 4.145 TEMP(K) = 469.17 PRESS = 0.0 Etot = 2.9553 EKtot = 2.7970 EPtot = 0.1583 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3392 EAMBER (non-restraint) = -0.1809 ------------------------------------------------------------------------------ NSTEP = 4146 TIME(PS) = 4.146 TEMP(K) = 470.62 PRESS = 0.0 Etot = 2.9622 EKtot = 2.8057 EPtot = 0.1565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1808 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3373 EAMBER (non-restraint) = -0.1808 ------------------------------------------------------------------------------ NSTEP = 4147 TIME(PS) = 4.147 TEMP(K) = 493.05 PRESS = 0.0 Etot = 3.0940 EKtot = 2.9393 EPtot = 0.1547 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1806 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3353 EAMBER (non-restraint) = -0.1806 ------------------------------------------------------------------------------ NSTEP = 4148 TIME(PS) = 4.148 TEMP(K) = 511.29 PRESS = 0.0 Etot = 3.2009 EKtot = 3.0481 EPtot = 0.1528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1805 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3333 EAMBER (non-restraint) = -0.1805 ------------------------------------------------------------------------------ NSTEP = 4149 TIME(PS) = 4.149 TEMP(K) = 536.46 PRESS = 0.0 Etot = 3.3492 EKtot = 3.1982 EPtot = 0.1510 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1804 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3314 EAMBER (non-restraint) = -0.1804 ------------------------------------------------------------------------------ NSTEP = 4150 TIME(PS) = 4.150 TEMP(K) = 558.46 PRESS = 0.0 Etot = 3.4785 EKtot = 3.3293 EPtot = 0.1492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1802 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3294 EAMBER (non-restraint) = -0.1802 ------------------------------------------------------------------------------ NSTEP = 4151 TIME(PS) = 4.151 TEMP(K) = 572.15 PRESS = 0.0 Etot = 3.5582 EKtot = 3.4109 EPtot = 0.1473 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1801 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3274 EAMBER (non-restraint) = -0.1801 ------------------------------------------------------------------------------ NSTEP = 4152 TIME(PS) = 4.152 TEMP(K) = 576.91 PRESS = 0.0 Etot = 3.5847 EKtot = 3.4393 EPtot = 0.1454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1799 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3253 EAMBER (non-restraint) = -0.1799 ------------------------------------------------------------------------------ NSTEP = 4153 TIME(PS) = 4.153 TEMP(K) = 575.48 PRESS = 0.0 Etot = 3.5743 EKtot = 3.4308 EPtot = 0.1436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1797 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3233 EAMBER (non-restraint) = -0.1797 ------------------------------------------------------------------------------ NSTEP = 4154 TIME(PS) = 4.154 TEMP(K) = 583.52 PRESS = 0.0 Etot = 3.6205 EKtot = 3.4787 EPtot = 0.1418 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3214 EAMBER (non-restraint) = -0.1796 ------------------------------------------------------------------------------ NSTEP = 4155 TIME(PS) = 4.155 TEMP(K) = 603.55 PRESS = 0.0 Etot = 3.7381 EKtot = 3.5981 EPtot = 0.1400 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3194 EAMBER (non-restraint) = -0.1794 ------------------------------------------------------------------------------ NSTEP = 4156 TIME(PS) = 4.156 TEMP(K) = 612.01 PRESS = 0.0 Etot = 3.7869 EKtot = 3.6486 EPtot = 0.1383 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3175 EAMBER (non-restraint) = -0.1792 ------------------------------------------------------------------------------ NSTEP = 4157 TIME(PS) = 4.157 TEMP(K) = 614.01 PRESS = 0.0 Etot = 3.7970 EKtot = 3.6604 EPtot = 0.1366 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3156 EAMBER (non-restraint) = -0.1790 ------------------------------------------------------------------------------ NSTEP = 4158 TIME(PS) = 4.158 TEMP(K) = 616.91 PRESS = 0.0 Etot = 3.8126 EKtot = 3.6777 EPtot = 0.1349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1789 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3137 EAMBER (non-restraint) = -0.1789 ------------------------------------------------------------------------------ NSTEP = 4159 TIME(PS) = 4.159 TEMP(K) = 605.28 PRESS = 0.0 Etot = 3.7417 EKtot = 3.6084 EPtot = 0.1333 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1787 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3120 EAMBER (non-restraint) = -0.1787 ------------------------------------------------------------------------------ NSTEP = 4160 TIME(PS) = 4.160 TEMP(K) = 593.32 PRESS = 0.0 Etot = 3.6688 EKtot = 3.5371 EPtot = 0.1317 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1785 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3102 EAMBER (non-restraint) = -0.1785 ------------------------------------------------------------------------------ NSTEP = 4161 TIME(PS) = 4.161 TEMP(K) = 583.86 PRESS = 0.0 Etot = 3.6109 EKtot = 3.4807 EPtot = 0.1302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1783 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3085 EAMBER (non-restraint) = -0.1783 ------------------------------------------------------------------------------ NSTEP = 4162 TIME(PS) = 4.162 TEMP(K) = 574.53 PRESS = 0.0 Etot = 3.5538 EKtot = 3.4251 EPtot = 0.1287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1781 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3068 EAMBER (non-restraint) = -0.1781 ------------------------------------------------------------------------------ NSTEP = 4163 TIME(PS) = 4.163 TEMP(K) = 567.82 PRESS = 0.0 Etot = 3.5125 EKtot = 3.3851 EPtot = 0.1274 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1779 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3053 EAMBER (non-restraint) = -0.1779 ------------------------------------------------------------------------------ NSTEP = 4164 TIME(PS) = 4.164 TEMP(K) = 557.18 PRESS = 0.0 Etot = 3.4479 EKtot = 3.3217 EPtot = 0.1262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1777 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3039 EAMBER (non-restraint) = -0.1777 ------------------------------------------------------------------------------ NSTEP = 4165 TIME(PS) = 4.165 TEMP(K) = 554.92 PRESS = 0.0 Etot = 3.4333 EKtot = 3.3082 EPtot = 0.1251 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1774 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3025 EAMBER (non-restraint) = -0.1774 ------------------------------------------------------------------------------ NSTEP = 4166 TIME(PS) = 4.166 TEMP(K) = 553.68 PRESS = 0.0 Etot = 3.4249 EKtot = 3.3008 EPtot = 0.1241 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1772 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3012 EAMBER (non-restraint) = -0.1772 ------------------------------------------------------------------------------ NSTEP = 4167 TIME(PS) = 4.167 TEMP(K) = 545.98 PRESS = 0.0 Etot = 3.3780 EKtot = 3.2549 EPtot = 0.1231 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1769 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3000 EAMBER (non-restraint) = -0.1769 ------------------------------------------------------------------------------ NSTEP = 4168 TIME(PS) = 4.168 TEMP(K) = 553.43 PRESS = 0.0 Etot = 3.4215 EKtot = 3.2993 EPtot = 0.1221 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1767 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2988 EAMBER (non-restraint) = -0.1767 ------------------------------------------------------------------------------ NSTEP = 4169 TIME(PS) = 4.169 TEMP(K) = 555.09 PRESS = 0.0 Etot = 3.4304 EKtot = 3.3092 EPtot = 0.1212 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1764 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2976 EAMBER (non-restraint) = -0.1764 ------------------------------------------------------------------------------ NSTEP = 4170 TIME(PS) = 4.170 TEMP(K) = 550.86 PRESS = 0.0 Etot = 3.4042 EKtot = 3.2840 EPtot = 0.1203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1762 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2964 EAMBER (non-restraint) = -0.1762 ------------------------------------------------------------------------------ NSTEP = 4171 TIME(PS) = 4.171 TEMP(K) = 552.18 PRESS = 0.0 Etot = 3.4112 EKtot = 3.2919 EPtot = 0.1193 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1759 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2952 EAMBER (non-restraint) = -0.1759 ------------------------------------------------------------------------------ NSTEP = 4172 TIME(PS) = 4.172 TEMP(K) = 552.29 PRESS = 0.0 Etot = 3.4108 EKtot = 3.2925 EPtot = 0.1183 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1757 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2939 EAMBER (non-restraint) = -0.1757 ------------------------------------------------------------------------------ NSTEP = 4173 TIME(PS) = 4.173 TEMP(K) = 559.22 PRESS = 0.0 Etot = 3.4512 EKtot = 3.3338 EPtot = 0.1174 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2928 EAMBER (non-restraint) = -0.1754 ------------------------------------------------------------------------------ NSTEP = 4174 TIME(PS) = 4.174 TEMP(K) = 554.72 PRESS = 0.0 Etot = 3.4234 EKtot = 3.3070 EPtot = 0.1164 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1752 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2916 EAMBER (non-restraint) = -0.1752 ------------------------------------------------------------------------------ NSTEP = 4175 TIME(PS) = 4.175 TEMP(K) = 537.18 PRESS = 0.0 Etot = 3.3179 EKtot = 3.2024 EPtot = 0.1155 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1749 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2904 EAMBER (non-restraint) = -0.1749 ------------------------------------------------------------------------------ NSTEP = 4176 TIME(PS) = 4.176 TEMP(K) = 529.32 PRESS = 0.0 Etot = 3.2702 EKtot = 3.1556 EPtot = 0.1146 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1747 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2893 EAMBER (non-restraint) = -0.1747 ------------------------------------------------------------------------------ NSTEP = 4177 TIME(PS) = 4.177 TEMP(K) = 543.12 PRESS = 0.0 Etot = 3.3515 EKtot = 3.2378 EPtot = 0.1137 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1745 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2882 EAMBER (non-restraint) = -0.1745 ------------------------------------------------------------------------------ NSTEP = 4178 TIME(PS) = 4.178 TEMP(K) = 553.00 PRESS = 0.0 Etot = 3.4093 EKtot = 3.2967 EPtot = 0.1126 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2869 EAMBER (non-restraint) = -0.1743 ------------------------------------------------------------------------------ NSTEP = 4179 TIME(PS) = 4.179 TEMP(K) = 553.44 PRESS = 0.0 Etot = 3.4109 EKtot = 3.2994 EPtot = 0.1115 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1741 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2856 EAMBER (non-restraint) = -0.1741 ------------------------------------------------------------------------------ NSTEP = 4180 TIME(PS) = 4.180 TEMP(K) = 554.15 PRESS = 0.0 Etot = 3.4142 EKtot = 3.3036 EPtot = 0.1105 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1739 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2844 EAMBER (non-restraint) = -0.1739 ------------------------------------------------------------------------------ NSTEP = 4181 TIME(PS) = 4.181 TEMP(K) = 555.94 PRESS = 0.0 Etot = 3.4239 EKtot = 3.3143 EPtot = 0.1096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1736 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2832 EAMBER (non-restraint) = -0.1736 ------------------------------------------------------------------------------ NSTEP = 4182 TIME(PS) = 4.182 TEMP(K) = 585.88 PRESS = 0.0 Etot = 3.6014 EKtot = 3.4928 EPtot = 0.1086 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1734 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2821 EAMBER (non-restraint) = -0.1734 ------------------------------------------------------------------------------ NSTEP = 4183 TIME(PS) = 4.183 TEMP(K) = 615.60 PRESS = 0.0 Etot = 3.7776 EKtot = 3.6700 EPtot = 0.1076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1732 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2808 EAMBER (non-restraint) = -0.1732 ------------------------------------------------------------------------------ NSTEP = 4184 TIME(PS) = 4.184 TEMP(K) = 630.73 PRESS = 0.0 Etot = 3.8667 EKtot = 3.7601 EPtot = 0.1066 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1729 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2795 EAMBER (non-restraint) = -0.1729 ------------------------------------------------------------------------------ NSTEP = 4185 TIME(PS) = 4.185 TEMP(K) = 637.09 PRESS = 0.0 Etot = 3.9037 EKtot = 3.7980 EPtot = 0.1057 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2784 EAMBER (non-restraint) = -0.1727 ------------------------------------------------------------------------------ NSTEP = 4186 TIME(PS) = 4.186 TEMP(K) = 631.69 PRESS = 0.0 Etot = 3.8707 EKtot = 3.7659 EPtot = 0.1049 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1724 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2773 EAMBER (non-restraint) = -0.1724 ------------------------------------------------------------------------------ NSTEP = 4187 TIME(PS) = 4.187 TEMP(K) = 622.51 PRESS = 0.0 Etot = 3.8152 EKtot = 3.7111 EPtot = 0.1041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1721 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2762 EAMBER (non-restraint) = -0.1721 ------------------------------------------------------------------------------ NSTEP = 4188 TIME(PS) = 4.188 TEMP(K) = 615.46 PRESS = 0.0 Etot = 3.7724 EKtot = 3.6691 EPtot = 0.1033 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2752 EAMBER (non-restraint) = -0.1719 ------------------------------------------------------------------------------ NSTEP = 4189 TIME(PS) = 4.189 TEMP(K) = 626.92 PRESS = 0.0 Etot = 3.8400 EKtot = 3.7375 EPtot = 0.1025 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2741 EAMBER (non-restraint) = -0.1716 ------------------------------------------------------------------------------ NSTEP = 4190 TIME(PS) = 4.190 TEMP(K) = 635.31 PRESS = 0.0 Etot = 3.8892 EKtot = 3.7874 EPtot = 0.1017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2730 EAMBER (non-restraint) = -0.1713 ------------------------------------------------------------------------------ NSTEP = 4191 TIME(PS) = 4.191 TEMP(K) = 642.06 PRESS = 0.0 Etot = 3.9287 EKtot = 3.8277 EPtot = 0.1010 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1710 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2720 EAMBER (non-restraint) = -0.1710 ------------------------------------------------------------------------------ NSTEP = 4192 TIME(PS) = 4.192 TEMP(K) = 641.48 PRESS = 0.0 Etot = 3.9244 EKtot = 3.8242 EPtot = 0.1002 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2709 EAMBER (non-restraint) = -0.1707 ------------------------------------------------------------------------------ NSTEP = 4193 TIME(PS) = 4.193 TEMP(K) = 627.35 PRESS = 0.0 Etot = 3.8395 EKtot = 3.7400 EPtot = 0.0995 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2699 EAMBER (non-restraint) = -0.1704 ------------------------------------------------------------------------------ NSTEP = 4194 TIME(PS) = 4.194 TEMP(K) = 639.29 PRESS = 0.0 Etot = 3.9100 EKtot = 3.8112 EPtot = 0.0988 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1701 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2689 EAMBER (non-restraint) = -0.1701 ------------------------------------------------------------------------------ NSTEP = 4195 TIME(PS) = 4.195 TEMP(K) = 655.07 PRESS = 0.0 Etot = 4.0032 EKtot = 3.9052 EPtot = 0.0980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1698 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2678 EAMBER (non-restraint) = -0.1698 ------------------------------------------------------------------------------ NSTEP = 4196 TIME(PS) = 4.196 TEMP(K) = 669.04 PRESS = 0.0 Etot = 4.0857 EKtot = 3.9885 EPtot = 0.0971 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2666 EAMBER (non-restraint) = -0.1695 ------------------------------------------------------------------------------ NSTEP = 4197 TIME(PS) = 4.197 TEMP(K) = 686.06 PRESS = 0.0 Etot = 4.1863 EKtot = 4.0900 EPtot = 0.0963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1692 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2656 EAMBER (non-restraint) = -0.1692 ------------------------------------------------------------------------------ NSTEP = 4198 TIME(PS) = 4.198 TEMP(K) = 695.88 PRESS = 0.0 Etot = 4.2442 EKtot = 4.1486 EPtot = 0.0956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1689 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2645 EAMBER (non-restraint) = -0.1689 ------------------------------------------------------------------------------ NSTEP = 4199 TIME(PS) = 4.199 TEMP(K) = 682.33 PRESS = 0.0 Etot = 4.1625 EKtot = 4.0677 EPtot = 0.0948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1686 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2634 EAMBER (non-restraint) = -0.1686 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) = 667.00 PRESS = 0.0 Etot = 4.0703 EKtot = 3.9764 EPtot = 0.0939 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1683 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2622 EAMBER (non-restraint) = -0.1683 ------------------------------------------------------------------------------ NSTEP = 4201 TIME(PS) = 4.201 TEMP(K) = 679.29 PRESS = 0.0 Etot = 4.1426 EKtot = 4.0497 EPtot = 0.0930 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1680 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2610 EAMBER (non-restraint) = -0.1680 ------------------------------------------------------------------------------ NSTEP = 4202 TIME(PS) = 4.202 TEMP(K) = 686.99 PRESS = 0.0 Etot = 4.1876 EKtot = 4.0955 EPtot = 0.0921 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1678 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2599 EAMBER (non-restraint) = -0.1678 ------------------------------------------------------------------------------ NSTEP = 4203 TIME(PS) = 4.203 TEMP(K) = 692.77 PRESS = 0.0 Etot = 4.2212 EKtot = 4.1300 EPtot = 0.0912 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1675 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2587 EAMBER (non-restraint) = -0.1675 ------------------------------------------------------------------------------ NSTEP = 4204 TIME(PS) = 4.204 TEMP(K) = 702.12 PRESS = 0.0 Etot = 4.2761 EKtot = 4.1857 EPtot = 0.0904 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1672 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2576 EAMBER (non-restraint) = -0.1672 ------------------------------------------------------------------------------ NSTEP = 4205 TIME(PS) = 4.205 TEMP(K) = 711.17 PRESS = 0.0 Etot = 4.3292 EKtot = 4.2397 EPtot = 0.0895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1669 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2564 EAMBER (non-restraint) = -0.1669 ------------------------------------------------------------------------------ NSTEP = 4206 TIME(PS) = 4.206 TEMP(K) = 718.73 PRESS = 0.0 Etot = 4.3734 EKtot = 4.2847 EPtot = 0.0886 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1667 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2553 EAMBER (non-restraint) = -0.1667 ------------------------------------------------------------------------------ NSTEP = 4207 TIME(PS) = 4.207 TEMP(K) = 722.22 PRESS = 0.0 Etot = 4.3934 EKtot = 4.3056 EPtot = 0.0878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1664 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2542 EAMBER (non-restraint) = -0.1664 ------------------------------------------------------------------------------ NSTEP = 4208 TIME(PS) = 4.208 TEMP(K) = 700.05 PRESS = 0.0 Etot = 4.2604 EKtot = 4.1734 EPtot = 0.0870 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1661 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2531 EAMBER (non-restraint) = -0.1661 ------------------------------------------------------------------------------ NSTEP = 4209 TIME(PS) = 4.209 TEMP(K) = 693.80 PRESS = 0.0 Etot = 4.2223 EKtot = 4.1362 EPtot = 0.0862 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2520 EAMBER (non-restraint) = -0.1658 ------------------------------------------------------------------------------ NSTEP = 4210 TIME(PS) = 4.210 TEMP(K) = 715.33 PRESS = 0.0 Etot = 4.3499 EKtot = 4.2645 EPtot = 0.0854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1655 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2509 EAMBER (non-restraint) = -0.1655 ------------------------------------------------------------------------------ NSTEP = 4211 TIME(PS) = 4.211 TEMP(K) = 746.34 PRESS = 0.0 Etot = 4.5339 EKtot = 4.4493 EPtot = 0.0845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1653 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2498 EAMBER (non-restraint) = -0.1653 ------------------------------------------------------------------------------ NSTEP = 4212 TIME(PS) = 4.212 TEMP(K) = 776.94 PRESS = 0.0 Etot = 4.7153 EKtot = 4.6318 EPtot = 0.0836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1650 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2485 EAMBER (non-restraint) = -0.1650 ------------------------------------------------------------------------------ NSTEP = 4213 TIME(PS) = 4.213 TEMP(K) = 775.93 PRESS = 0.0 Etot = 4.7083 EKtot = 4.6258 EPtot = 0.0826 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1647 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2472 EAMBER (non-restraint) = -0.1647 ------------------------------------------------------------------------------ NSTEP = 4214 TIME(PS) = 4.214 TEMP(K) = 769.66 PRESS = 0.0 Etot = 4.6701 EKtot = 4.5884 EPtot = 0.0817 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1644 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2460 EAMBER (non-restraint) = -0.1644 ------------------------------------------------------------------------------ NSTEP = 4215 TIME(PS) = 4.215 TEMP(K) = 796.89 PRESS = 0.0 Etot = 4.8313 EKtot = 4.7507 EPtot = 0.0806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1641 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2447 EAMBER (non-restraint) = -0.1641 ------------------------------------------------------------------------------ NSTEP = 4216 TIME(PS) = 4.216 TEMP(K) = 864.36 PRESS = 0.0 Etot = 5.2324 EKtot = 5.1529 EPtot = 0.0795 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1638 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2433 EAMBER (non-restraint) = -0.1638 ------------------------------------------------------------------------------ NSTEP = 4217 TIME(PS) = 4.217 TEMP(K) = 929.01 PRESS = 0.0 Etot = 5.6167 EKtot = 5.5383 EPtot = 0.0783 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1635 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2419 EAMBER (non-restraint) = -0.1635 ------------------------------------------------------------------------------ NSTEP = 4218 TIME(PS) = 4.218 TEMP(K) = 940.76 PRESS = 0.0 Etot = 5.6857 EKtot = 5.6084 EPtot = 0.0773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1632 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2405 EAMBER (non-restraint) = -0.1632 ------------------------------------------------------------------------------ NSTEP = 4219 TIME(PS) = 4.219 TEMP(K) = 911.51 PRESS = 0.0 Etot = 5.5102 EKtot = 5.4340 EPtot = 0.0762 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1629 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2391 EAMBER (non-restraint) = -0.1629 ------------------------------------------------------------------------------ NSTEP = 4220 TIME(PS) = 4.220 TEMP(K) = 876.32 PRESS = 0.0 Etot = 5.2993 EKtot = 5.2243 EPtot = 0.0751 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1627 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2378 EAMBER (non-restraint) = -0.1627 ------------------------------------------------------------------------------ NSTEP = 4221 TIME(PS) = 4.221 TEMP(K) = 854.43 PRESS = 0.0 Etot = 5.1678 EKtot = 5.0937 EPtot = 0.0741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1624 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2365 EAMBER (non-restraint) = -0.1624 ------------------------------------------------------------------------------ NSTEP = 4222 TIME(PS) = 4.222 TEMP(K) = 830.97 PRESS = 0.0 Etot = 5.0270 EKtot = 4.9539 EPtot = 0.0731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1621 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2352 EAMBER (non-restraint) = -0.1621 ------------------------------------------------------------------------------ NSTEP = 4223 TIME(PS) = 4.223 TEMP(K) = 786.91 PRESS = 0.0 Etot = 4.7633 EKtot = 4.6912 EPtot = 0.0721 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1619 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2340 EAMBER (non-restraint) = -0.1619 ------------------------------------------------------------------------------ NSTEP = 4224 TIME(PS) = 4.224 TEMP(K) = 765.24 PRESS = 0.0 Etot = 4.6332 EKtot = 4.5620 EPtot = 0.0711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1616 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2328 EAMBER (non-restraint) = -0.1616 ------------------------------------------------------------------------------ NSTEP = 4225 TIME(PS) = 4.225 TEMP(K) = 748.05 PRESS = 0.0 Etot = 4.5297 EKtot = 4.4596 EPtot = 0.0701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1614 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2315 EAMBER (non-restraint) = -0.1614 ------------------------------------------------------------------------------ NSTEP = 4226 TIME(PS) = 4.226 TEMP(K) = 727.11 PRESS = 0.0 Etot = 4.4037 EKtot = 4.3347 EPtot = 0.0690 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1611 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2301 EAMBER (non-restraint) = -0.1611 ------------------------------------------------------------------------------ NSTEP = 4227 TIME(PS) = 4.227 TEMP(K) = 738.52 PRESS = 0.0 Etot = 4.4706 EKtot = 4.4027 EPtot = 0.0679 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1609 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2288 EAMBER (non-restraint) = -0.1609 ------------------------------------------------------------------------------ NSTEP = 4228 TIME(PS) = 4.228 TEMP(K) = 733.88 PRESS = 0.0 Etot = 4.4419 EKtot = 4.3751 EPtot = 0.0668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1606 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2274 EAMBER (non-restraint) = -0.1606 ------------------------------------------------------------------------------ NSTEP = 4229 TIME(PS) = 4.229 TEMP(K) = 725.37 PRESS = 0.0 Etot = 4.3901 EKtot = 4.3243 EPtot = 0.0658 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1604 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2261 EAMBER (non-restraint) = -0.1604 ------------------------------------------------------------------------------ NSTEP = 4230 TIME(PS) = 4.230 TEMP(K) = 732.49 PRESS = 0.0 Etot = 4.4316 EKtot = 4.3668 EPtot = 0.0648 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1601 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2249 EAMBER (non-restraint) = -0.1601 ------------------------------------------------------------------------------ NSTEP = 4231 TIME(PS) = 4.231 TEMP(K) = 717.37 PRESS = 0.0 Etot = 4.3405 EKtot = 4.2766 EPtot = 0.0638 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1598 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2236 EAMBER (non-restraint) = -0.1598 ------------------------------------------------------------------------------ NSTEP = 4232 TIME(PS) = 4.232 TEMP(K) = 677.61 PRESS = 0.0 Etot = 4.1025 EKtot = 4.0396 EPtot = 0.0629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1595 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2224 EAMBER (non-restraint) = -0.1595 ------------------------------------------------------------------------------ NSTEP = 4233 TIME(PS) = 4.233 TEMP(K) = 649.29 PRESS = 0.0 Etot = 3.9328 EKtot = 3.8708 EPtot = 0.0620 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1592 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2212 EAMBER (non-restraint) = -0.1592 ------------------------------------------------------------------------------ NSTEP = 4234 TIME(PS) = 4.234 TEMP(K) = 660.52 PRESS = 0.0 Etot = 3.9988 EKtot = 3.9377 EPtot = 0.0611 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1589 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2200 EAMBER (non-restraint) = -0.1589 ------------------------------------------------------------------------------ NSTEP = 4235 TIME(PS) = 4.235 TEMP(K) = 670.67 PRESS = 0.0 Etot = 4.0584 EKtot = 3.9983 EPtot = 0.0602 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1586 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2188 EAMBER (non-restraint) = -0.1586 ------------------------------------------------------------------------------ NSTEP = 4236 TIME(PS) = 4.236 TEMP(K) = 649.66 PRESS = 0.0 Etot = 3.9322 EKtot = 3.8730 EPtot = 0.0592 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1583 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2175 EAMBER (non-restraint) = -0.1583 ------------------------------------------------------------------------------ NSTEP = 4237 TIME(PS) = 4.237 TEMP(K) = 628.60 PRESS = 0.0 Etot = 3.8059 EKtot = 3.7474 EPtot = 0.0584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1580 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2164 EAMBER (non-restraint) = -0.1580 ------------------------------------------------------------------------------ NSTEP = 4238 TIME(PS) = 4.238 TEMP(K) = 635.07 PRESS = 0.0 Etot = 3.8436 EKtot = 3.7860 EPtot = 0.0576 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1577 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2153 EAMBER (non-restraint) = -0.1577 ------------------------------------------------------------------------------ NSTEP = 4239 TIME(PS) = 4.239 TEMP(K) = 635.32 PRESS = 0.0 Etot = 3.8443 EKtot = 3.7875 EPtot = 0.0568 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2141 EAMBER (non-restraint) = -0.1573 ------------------------------------------------------------------------------ NSTEP = 4240 TIME(PS) = 4.240 TEMP(K) = 627.02 PRESS = 0.0 Etot = 3.7940 EKtot = 3.7380 EPtot = 0.0560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1570 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2130 EAMBER (non-restraint) = -0.1570 ------------------------------------------------------------------------------ NSTEP = 4241 TIME(PS) = 4.241 TEMP(K) = 629.62 PRESS = 0.0 Etot = 3.8087 EKtot = 3.7536 EPtot = 0.0552 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1567 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2118 EAMBER (non-restraint) = -0.1567 ------------------------------------------------------------------------------ NSTEP = 4242 TIME(PS) = 4.242 TEMP(K) = 652.54 PRESS = 0.0 Etot = 3.9445 EKtot = 3.8901 EPtot = 0.0543 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1563 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2107 EAMBER (non-restraint) = -0.1563 ------------------------------------------------------------------------------ NSTEP = 4243 TIME(PS) = 4.243 TEMP(K) = 678.30 PRESS = 0.0 Etot = 4.0973 EKtot = 4.0437 EPtot = 0.0536 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1560 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2095 EAMBER (non-restraint) = -0.1560 ------------------------------------------------------------------------------ NSTEP = 4244 TIME(PS) = 4.244 TEMP(K) = 691.60 PRESS = 0.0 Etot = 4.1758 EKtot = 4.1230 EPtot = 0.0528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1556 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2084 EAMBER (non-restraint) = -0.1556 ------------------------------------------------------------------------------ NSTEP = 4245 TIME(PS) = 4.245 TEMP(K) = 696.98 PRESS = 0.0 Etot = 4.2071 EKtot = 4.1551 EPtot = 0.0520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1552 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2072 EAMBER (non-restraint) = -0.1552 ------------------------------------------------------------------------------ NSTEP = 4246 TIME(PS) = 4.246 TEMP(K) = 696.80 PRESS = 0.0 Etot = 4.2052 EKtot = 4.1540 EPtot = 0.0512 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1549 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2060 EAMBER (non-restraint) = -0.1549 ------------------------------------------------------------------------------ NSTEP = 4247 TIME(PS) = 4.247 TEMP(K) = 699.70 PRESS = 0.0 Etot = 4.2217 EKtot = 4.1713 EPtot = 0.0504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1545 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2049 EAMBER (non-restraint) = -0.1545 ------------------------------------------------------------------------------ NSTEP = 4248 TIME(PS) = 4.248 TEMP(K) = 696.32 PRESS = 0.0 Etot = 4.2007 EKtot = 4.1512 EPtot = 0.0496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1541 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2037 EAMBER (non-restraint) = -0.1541 ------------------------------------------------------------------------------ NSTEP = 4249 TIME(PS) = 4.249 TEMP(K) = 687.13 PRESS = 0.0 Etot = 4.1451 EKtot = 4.0964 EPtot = 0.0487 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1538 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2025 EAMBER (non-restraint) = -0.1538 ------------------------------------------------------------------------------ NSTEP = 4250 TIME(PS) = 4.250 TEMP(K) = 679.04 PRESS = 0.0 Etot = 4.0959 EKtot = 4.0481 EPtot = 0.0477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1535 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2012 EAMBER (non-restraint) = -0.1535 ------------------------------------------------------------------------------ NSTEP = 4251 TIME(PS) = 4.251 TEMP(K) = 693.46 PRESS = 0.0 Etot = 4.1809 EKtot = 4.1341 EPtot = 0.0468 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1531 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1999 EAMBER (non-restraint) = -0.1531 ------------------------------------------------------------------------------ NSTEP = 4252 TIME(PS) = 4.252 TEMP(K) = 710.06 PRESS = 0.0 Etot = 4.2788 EKtot = 4.2331 EPtot = 0.0458 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1528 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1986 EAMBER (non-restraint) = -0.1528 ------------------------------------------------------------------------------ NSTEP = 4253 TIME(PS) = 4.253 TEMP(K) = 702.60 PRESS = 0.0 Etot = 4.2334 EKtot = 4.1886 EPtot = 0.0448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1525 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1973 EAMBER (non-restraint) = -0.1525 ------------------------------------------------------------------------------ NSTEP = 4254 TIME(PS) = 4.254 TEMP(K) = 695.12 PRESS = 0.0 Etot = 4.1879 EKtot = 4.1440 EPtot = 0.0439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1522 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1961 EAMBER (non-restraint) = -0.1522 ------------------------------------------------------------------------------ NSTEP = 4255 TIME(PS) = 4.255 TEMP(K) = 702.92 PRESS = 0.0 Etot = 4.2333 EKtot = 4.1905 EPtot = 0.0429 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1519 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1948 EAMBER (non-restraint) = -0.1519 ------------------------------------------------------------------------------ NSTEP = 4256 TIME(PS) = 4.256 TEMP(K) = 711.04 PRESS = 0.0 Etot = 4.2807 EKtot = 4.2389 EPtot = 0.0418 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1516 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1934 EAMBER (non-restraint) = -0.1516 ------------------------------------------------------------------------------ NSTEP = 4257 TIME(PS) = 4.257 TEMP(K) = 703.09 PRESS = 0.0 Etot = 4.2323 EKtot = 4.1915 EPtot = 0.0408 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1513 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1920 EAMBER (non-restraint) = -0.1513 ------------------------------------------------------------------------------ NSTEP = 4258 TIME(PS) = 4.258 TEMP(K) = 691.98 PRESS = 0.0 Etot = 4.1650 EKtot = 4.1253 EPtot = 0.0397 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1510 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1907 EAMBER (non-restraint) = -0.1510 ------------------------------------------------------------------------------ NSTEP = 4259 TIME(PS) = 4.259 TEMP(K) = 683.23 PRESS = 0.0 Etot = 4.1119 EKtot = 4.0731 EPtot = 0.0387 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1507 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1894 EAMBER (non-restraint) = -0.1507 ------------------------------------------------------------------------------ NSTEP = 4260 TIME(PS) = 4.260 TEMP(K) = 686.47 PRESS = 0.0 Etot = 4.1302 EKtot = 4.0924 EPtot = 0.0377 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1504 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1881 EAMBER (non-restraint) = -0.1504 ------------------------------------------------------------------------------ NSTEP = 4261 TIME(PS) = 4.261 TEMP(K) = 698.07 PRESS = 0.0 Etot = 4.1983 EKtot = 4.1616 EPtot = 0.0367 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1501 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1867 EAMBER (non-restraint) = -0.1501 ------------------------------------------------------------------------------ NSTEP = 4262 TIME(PS) = 4.262 TEMP(K) = 701.95 PRESS = 0.0 Etot = 4.2203 EKtot = 4.1847 EPtot = 0.0356 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1498 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1854 EAMBER (non-restraint) = -0.1498 ------------------------------------------------------------------------------ NSTEP = 4263 TIME(PS) = 4.263 TEMP(K) = 695.40 PRESS = 0.0 Etot = 4.1802 EKtot = 4.1457 EPtot = 0.0345 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1495 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1840 EAMBER (non-restraint) = -0.1495 ------------------------------------------------------------------------------ NSTEP = 4264 TIME(PS) = 4.264 TEMP(K) = 695.31 PRESS = 0.0 Etot = 4.1785 EKtot = 4.1451 EPtot = 0.0334 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1825 EAMBER (non-restraint) = -0.1492 ------------------------------------------------------------------------------ NSTEP = 4265 TIME(PS) = 4.265 TEMP(K) = 685.68 PRESS = 0.0 Etot = 4.1199 EKtot = 4.0877 EPtot = 0.0322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1489 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1811 EAMBER (non-restraint) = -0.1489 ------------------------------------------------------------------------------ NSTEP = 4266 TIME(PS) = 4.266 TEMP(K) = 655.36 PRESS = 0.0 Etot = 3.9381 EKtot = 3.9070 EPtot = 0.0311 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1797 EAMBER (non-restraint) = -0.1486 ------------------------------------------------------------------------------ NSTEP = 4267 TIME(PS) = 4.267 TEMP(K) = 624.29 PRESS = 0.0 Etot = 3.7519 EKtot = 3.7218 EPtot = 0.0301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1483 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1784 EAMBER (non-restraint) = -0.1483 ------------------------------------------------------------------------------ NSTEP = 4268 TIME(PS) = 4.268 TEMP(K) = 604.59 PRESS = 0.0 Etot = 3.6334 EKtot = 3.6043 EPtot = 0.0291 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1771 EAMBER (non-restraint) = -0.1480 ------------------------------------------------------------------------------ NSTEP = 4269 TIME(PS) = 4.269 TEMP(K) = 587.97 PRESS = 0.0 Etot = 3.5333 EKtot = 3.5052 EPtot = 0.0281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1758 EAMBER (non-restraint) = -0.1478 ------------------------------------------------------------------------------ NSTEP = 4270 TIME(PS) = 4.270 TEMP(K) = 565.18 PRESS = 0.0 Etot = 3.3965 EKtot = 3.3694 EPtot = 0.0271 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1746 EAMBER (non-restraint) = -0.1475 ------------------------------------------------------------------------------ NSTEP = 4271 TIME(PS) = 4.271 TEMP(K) = 563.10 PRESS = 0.0 Etot = 3.3831 EKtot = 3.3569 EPtot = 0.0262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1473 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1734 EAMBER (non-restraint) = -0.1473 ------------------------------------------------------------------------------ NSTEP = 4272 TIME(PS) = 4.272 TEMP(K) = 580.26 PRESS = 0.0 Etot = 3.4845 EKtot = 3.4592 EPtot = 0.0253 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1470 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1723 EAMBER (non-restraint) = -0.1470 ------------------------------------------------------------------------------ NSTEP = 4273 TIME(PS) = 4.273 TEMP(K) = 595.28 PRESS = 0.0 Etot = 3.5732 EKtot = 3.5488 EPtot = 0.0244 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1467 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1711 EAMBER (non-restraint) = -0.1467 ------------------------------------------------------------------------------ NSTEP = 4274 TIME(PS) = 4.274 TEMP(K) = 591.57 PRESS = 0.0 Etot = 3.5502 EKtot = 3.5267 EPtot = 0.0235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1465 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1700 EAMBER (non-restraint) = -0.1465 ------------------------------------------------------------------------------ NSTEP = 4275 TIME(PS) = 4.275 TEMP(K) = 574.60 PRESS = 0.0 Etot = 3.4482 EKtot = 3.4255 EPtot = 0.0227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1462 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1689 EAMBER (non-restraint) = -0.1462 ------------------------------------------------------------------------------ NSTEP = 4276 TIME(PS) = 4.276 TEMP(K) = 548.43 PRESS = 0.0 Etot = 3.2914 EKtot = 3.2695 EPtot = 0.0219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1459 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1678 EAMBER (non-restraint) = -0.1459 ------------------------------------------------------------------------------ NSTEP = 4277 TIME(PS) = 4.277 TEMP(K) = 528.84 PRESS = 0.0 Etot = 3.1739 EKtot = 3.1527 EPtot = 0.0211 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1457 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1668 EAMBER (non-restraint) = -0.1457 ------------------------------------------------------------------------------ NSTEP = 4278 TIME(PS) = 4.278 TEMP(K) = 521.68 PRESS = 0.0 Etot = 3.1304 EKtot = 3.1101 EPtot = 0.0203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1454 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1657 EAMBER (non-restraint) = -0.1454 ------------------------------------------------------------------------------ NSTEP = 4279 TIME(PS) = 4.279 TEMP(K) = 509.40 PRESS = 0.0 Etot = 3.0563 EKtot = 3.0368 EPtot = 0.0195 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1647 EAMBER (non-restraint) = -0.1452 ------------------------------------------------------------------------------ NSTEP = 4280 TIME(PS) = 4.280 TEMP(K) = 493.73 PRESS = 0.0 Etot = 2.9621 EKtot = 2.9434 EPtot = 0.0187 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1449 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1637 EAMBER (non-restraint) = -0.1449 ------------------------------------------------------------------------------ NSTEP = 4281 TIME(PS) = 4.281 TEMP(K) = 474.66 PRESS = 0.0 Etot = 2.8477 EKtot = 2.8297 EPtot = 0.0180 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1447 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1627 EAMBER (non-restraint) = -0.1447 ------------------------------------------------------------------------------ NSTEP = 4282 TIME(PS) = 4.282 TEMP(K) = 463.07 PRESS = 0.0 Etot = 2.7779 EKtot = 2.7607 EPtot = 0.0172 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1445 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1617 EAMBER (non-restraint) = -0.1445 ------------------------------------------------------------------------------ NSTEP = 4283 TIME(PS) = 4.283 TEMP(K) = 465.39 PRESS = 0.0 Etot = 2.7909 EKtot = 2.7745 EPtot = 0.0164 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1607 EAMBER (non-restraint) = -0.1443 ------------------------------------------------------------------------------ NSTEP = 4284 TIME(PS) = 4.284 TEMP(K) = 475.63 PRESS = 0.0 Etot = 2.8511 EKtot = 2.8355 EPtot = 0.0156 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1441 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1596 EAMBER (non-restraint) = -0.1441 ------------------------------------------------------------------------------ NSTEP = 4285 TIME(PS) = 4.285 TEMP(K) = 479.45 PRESS = 0.0 Etot = 2.8729 EKtot = 2.8583 EPtot = 0.0146 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1585 EAMBER (non-restraint) = -0.1439 ------------------------------------------------------------------------------ NSTEP = 4286 TIME(PS) = 4.286 TEMP(K) = 476.50 PRESS = 0.0 Etot = 2.8545 EKtot = 2.8407 EPtot = 0.0138 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1437 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1575 EAMBER (non-restraint) = -0.1437 ------------------------------------------------------------------------------ NSTEP = 4287 TIME(PS) = 4.287 TEMP(K) = 476.62 PRESS = 0.0 Etot = 2.8543 EKtot = 2.8414 EPtot = 0.0129 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1435 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1564 EAMBER (non-restraint) = -0.1435 ------------------------------------------------------------------------------ NSTEP = 4288 TIME(PS) = 4.288 TEMP(K) = 473.53 PRESS = 0.0 Etot = 2.8350 EKtot = 2.8230 EPtot = 0.0120 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1433 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1552 EAMBER (non-restraint) = -0.1433 ------------------------------------------------------------------------------ NSTEP = 4289 TIME(PS) = 4.289 TEMP(K) = 455.52 PRESS = 0.0 Etot = 2.7266 EKtot = 2.7156 EPtot = 0.0110 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1541 EAMBER (non-restraint) = -0.1431 ------------------------------------------------------------------------------ NSTEP = 4290 TIME(PS) = 4.290 TEMP(K) = 441.59 PRESS = 0.0 Etot = 2.6427 EKtot = 2.6326 EPtot = 0.0101 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1429 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1530 EAMBER (non-restraint) = -0.1429 ------------------------------------------------------------------------------ NSTEP = 4291 TIME(PS) = 4.291 TEMP(K) = 450.84 PRESS = 0.0 Etot = 2.6970 EKtot = 2.6877 EPtot = 0.0093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1427 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1520 EAMBER (non-restraint) = -0.1427 ------------------------------------------------------------------------------ NSTEP = 4292 TIME(PS) = 4.292 TEMP(K) = 443.04 PRESS = 0.0 Etot = 2.6497 EKtot = 2.6412 EPtot = 0.0085 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1425 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1509 EAMBER (non-restraint) = -0.1425 ------------------------------------------------------------------------------ NSTEP = 4293 TIME(PS) = 4.293 TEMP(K) = 421.43 PRESS = 0.0 Etot = 2.5201 EKtot = 2.5124 EPtot = 0.0077 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1500 EAMBER (non-restraint) = -0.1422 ------------------------------------------------------------------------------ NSTEP = 4294 TIME(PS) = 4.294 TEMP(K) = 420.00 PRESS = 0.0 Etot = 2.5108 EKtot = 2.5038 EPtot = 0.0070 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1420 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1490 EAMBER (non-restraint) = -0.1420 ------------------------------------------------------------------------------ NSTEP = 4295 TIME(PS) = 4.295 TEMP(K) = 430.07 PRESS = 0.0 Etot = 2.5701 EKtot = 2.5639 EPtot = 0.0062 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1418 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1480 EAMBER (non-restraint) = -0.1418 ------------------------------------------------------------------------------ NSTEP = 4296 TIME(PS) = 4.296 TEMP(K) = 430.78 PRESS = 0.0 Etot = 2.5734 EKtot = 2.5681 EPtot = 0.0053 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1416 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1469 EAMBER (non-restraint) = -0.1416 ------------------------------------------------------------------------------ NSTEP = 4297 TIME(PS) = 4.297 TEMP(K) = 416.76 PRESS = 0.0 Etot = 2.4891 EKtot = 2.4846 EPtot = 0.0045 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1414 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1459 EAMBER (non-restraint) = -0.1414 ------------------------------------------------------------------------------ NSTEP = 4298 TIME(PS) = 4.298 TEMP(K) = 420.67 PRESS = 0.0 Etot = 2.5116 EKtot = 2.5079 EPtot = 0.0037 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1449 EAMBER (non-restraint) = -0.1412 ------------------------------------------------------------------------------ NSTEP = 4299 TIME(PS) = 4.299 TEMP(K) = 426.42 PRESS = 0.0 Etot = 2.5451 EKtot = 2.5422 EPtot = 0.0029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1410 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1439 EAMBER (non-restraint) = -0.1410 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 4.300 TEMP(K) = 420.17 PRESS = 0.0 Etot = 2.5069 EKtot = 2.5049 EPtot = 0.0021 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1408 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1428 EAMBER (non-restraint) = -0.1408 ------------------------------------------------------------------------------ NSTEP = 4301 TIME(PS) = 4.301 TEMP(K) = 434.53 PRESS = 0.0 Etot = 2.5918 EKtot = 2.5905 EPtot = 0.0013 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1405 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1418 EAMBER (non-restraint) = -0.1405 ------------------------------------------------------------------------------ NSTEP = 4302 TIME(PS) = 4.302 TEMP(K) = 448.10 PRESS = 0.0 Etot = 2.6719 EKtot = 2.6714 EPtot = 0.0005 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1408 EAMBER (non-restraint) = -0.1403 ------------------------------------------------------------------------------ NSTEP = 4303 TIME(PS) = 4.303 TEMP(K) = 446.22 PRESS = 0.0 Etot = 2.6599 EKtot = 2.6602 EPtot = -0.0003 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1398 EAMBER (non-restraint) = -0.1401 ------------------------------------------------------------------------------ NSTEP = 4304 TIME(PS) = 4.304 TEMP(K) = 447.97 PRESS = 0.0 Etot = 2.6695 EKtot = 2.6706 EPtot = -0.0011 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1387 EAMBER (non-restraint) = -0.1399 ------------------------------------------------------------------------------ NSTEP = 4305 TIME(PS) = 4.305 TEMP(K) = 454.68 PRESS = 0.0 Etot = 2.7086 EKtot = 2.7106 EPtot = -0.0020 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1376 EAMBER (non-restraint) = -0.1396 ------------------------------------------------------------------------------ NSTEP = 4306 TIME(PS) = 4.306 TEMP(K) = 449.64 PRESS = 0.0 Etot = 2.6777 EKtot = 2.6805 EPtot = -0.0028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1366 EAMBER (non-restraint) = -0.1394 ------------------------------------------------------------------------------ NSTEP = 4307 TIME(PS) = 4.307 TEMP(K) = 441.65 PRESS = 0.0 Etot = 2.6294 EKtot = 2.6329 EPtot = -0.0035 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1356 EAMBER (non-restraint) = -0.1391 ------------------------------------------------------------------------------ NSTEP = 4308 TIME(PS) = 4.308 TEMP(K) = 453.85 PRESS = 0.0 Etot = 2.7013 EKtot = 2.7056 EPtot = -0.0043 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1389 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1346 EAMBER (non-restraint) = -0.1389 ------------------------------------------------------------------------------ NSTEP = 4309 TIME(PS) = 4.309 TEMP(K) = 462.24 PRESS = 0.0 Etot = 2.7506 EKtot = 2.7557 EPtot = -0.0050 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1387 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1337 EAMBER (non-restraint) = -0.1387 ------------------------------------------------------------------------------ NSTEP = 4310 TIME(PS) = 4.310 TEMP(K) = 475.71 PRESS = 0.0 Etot = 2.8302 EKtot = 2.8360 EPtot = -0.0058 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1385 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1327 EAMBER (non-restraint) = -0.1385 ------------------------------------------------------------------------------ NSTEP = 4311 TIME(PS) = 4.311 TEMP(K) = 491.85 PRESS = 0.0 Etot = 2.9255 EKtot = 2.9322 EPtot = -0.0067 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1383 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1316 EAMBER (non-restraint) = -0.1383 ------------------------------------------------------------------------------ NSTEP = 4312 TIME(PS) = 4.312 TEMP(K) = 486.63 PRESS = 0.0 Etot = 2.8936 EKtot = 2.9011 EPtot = -0.0075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1306 EAMBER (non-restraint) = -0.1381 ------------------------------------------------------------------------------ NSTEP = 4313 TIME(PS) = 4.313 TEMP(K) = 483.70 PRESS = 0.0 Etot = 2.8753 EKtot = 2.8836 EPtot = -0.0084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1379 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1295 EAMBER (non-restraint) = -0.1379 ------------------------------------------------------------------------------ NSTEP = 4314 TIME(PS) = 4.314 TEMP(K) = 474.64 PRESS = 0.0 Etot = 2.8204 EKtot = 2.8296 EPtot = -0.0092 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1285 EAMBER (non-restraint) = -0.1377 ------------------------------------------------------------------------------ NSTEP = 4315 TIME(PS) = 4.315 TEMP(K) = 462.55 PRESS = 0.0 Etot = 2.7475 EKtot = 2.7575 EPtot = -0.0100 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1275 EAMBER (non-restraint) = -0.1375 ------------------------------------------------------------------------------ NSTEP = 4316 TIME(PS) = 4.316 TEMP(K) = 456.77 PRESS = 0.0 Etot = 2.7122 EKtot = 2.7230 EPtot = -0.0108 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1265 EAMBER (non-restraint) = -0.1373 ------------------------------------------------------------------------------ NSTEP = 4317 TIME(PS) = 4.317 TEMP(K) = 450.77 PRESS = 0.0 Etot = 2.6756 EKtot = 2.6873 EPtot = -0.0117 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1255 EAMBER (non-restraint) = -0.1371 ------------------------------------------------------------------------------ NSTEP = 4318 TIME(PS) = 4.318 TEMP(K) = 450.63 PRESS = 0.0 Etot = 2.6740 EKtot = 2.6865 EPtot = -0.0124 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1245 EAMBER (non-restraint) = -0.1369 ------------------------------------------------------------------------------ NSTEP = 4319 TIME(PS) = 4.319 TEMP(K) = 444.30 PRESS = 0.0 Etot = 2.6356 EKtot = 2.6487 EPtot = -0.0132 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1236 EAMBER (non-restraint) = -0.1367 ------------------------------------------------------------------------------ NSTEP = 4320 TIME(PS) = 4.320 TEMP(K) = 446.91 PRESS = 0.0 Etot = 2.6504 EKtot = 2.6643 EPtot = -0.0139 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1365 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1226 EAMBER (non-restraint) = -0.1365 ------------------------------------------------------------------------------ NSTEP = 4321 TIME(PS) = 4.321 TEMP(K) = 451.30 PRESS = 0.0 Etot = 2.6758 EKtot = 2.6905 EPtot = -0.0147 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1363 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1216 EAMBER (non-restraint) = -0.1363 ------------------------------------------------------------------------------ NSTEP = 4322 TIME(PS) = 4.322 TEMP(K) = 450.91 PRESS = 0.0 Etot = 2.6727 EKtot = 2.6881 EPtot = -0.0154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1207 EAMBER (non-restraint) = -0.1361 ------------------------------------------------------------------------------ NSTEP = 4323 TIME(PS) = 4.323 TEMP(K) = 450.15 PRESS = 0.0 Etot = 2.6675 EKtot = 2.6836 EPtot = -0.0161 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1198 EAMBER (non-restraint) = -0.1359 ------------------------------------------------------------------------------ NSTEP = 4324 TIME(PS) = 4.324 TEMP(K) = 455.27 PRESS = 0.0 Etot = 2.6972 EKtot = 2.7141 EPtot = -0.0169 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1188 EAMBER (non-restraint) = -0.1357 ------------------------------------------------------------------------------ NSTEP = 4325 TIME(PS) = 4.325 TEMP(K) = 463.03 PRESS = 0.0 Etot = 2.7426 EKtot = 2.7604 EPtot = -0.0178 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1178 EAMBER (non-restraint) = -0.1355 ------------------------------------------------------------------------------ NSTEP = 4326 TIME(PS) = 4.326 TEMP(K) = 457.15 PRESS = 0.0 Etot = 2.7067 EKtot = 2.7253 EPtot = -0.0186 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1167 EAMBER (non-restraint) = -0.1353 ------------------------------------------------------------------------------ NSTEP = 4327 TIME(PS) = 4.327 TEMP(K) = 464.27 PRESS = 0.0 Etot = 2.7483 EKtot = 2.7678 EPtot = -0.0195 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1157 EAMBER (non-restraint) = -0.1352 ------------------------------------------------------------------------------ NSTEP = 4328 TIME(PS) = 4.328 TEMP(K) = 476.60 PRESS = 0.0 Etot = 2.8210 EKtot = 2.8413 EPtot = -0.0203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1147 EAMBER (non-restraint) = -0.1350 ------------------------------------------------------------------------------ NSTEP = 4329 TIME(PS) = 4.329 TEMP(K) = 480.13 PRESS = 0.0 Etot = 2.8412 EKtot = 2.8623 EPtot = -0.0212 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1136 EAMBER (non-restraint) = -0.1348 ------------------------------------------------------------------------------ NSTEP = 4330 TIME(PS) = 4.330 TEMP(K) = 478.14 PRESS = 0.0 Etot = 2.8284 EKtot = 2.8505 EPtot = -0.0221 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1346 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1125 EAMBER (non-restraint) = -0.1346 ------------------------------------------------------------------------------ NSTEP = 4331 TIME(PS) = 4.331 TEMP(K) = 475.17 PRESS = 0.0 Etot = 2.8099 EKtot = 2.8328 EPtot = -0.0229 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1115 EAMBER (non-restraint) = -0.1344 ------------------------------------------------------------------------------ NSTEP = 4332 TIME(PS) = 4.332 TEMP(K) = 478.69 PRESS = 0.0 Etot = 2.8299 EKtot = 2.8537 EPtot = -0.0238 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1104 EAMBER (non-restraint) = -0.1342 ------------------------------------------------------------------------------ NSTEP = 4333 TIME(PS) = 4.333 TEMP(K) = 480.80 PRESS = 0.0 Etot = 2.8416 EKtot = 2.8663 EPtot = -0.0247 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1093 EAMBER (non-restraint) = -0.1341 ------------------------------------------------------------------------------ NSTEP = 4334 TIME(PS) = 4.334 TEMP(K) = 462.32 PRESS = 0.0 Etot = 2.7305 EKtot = 2.7561 EPtot = -0.0256 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1083 EAMBER (non-restraint) = -0.1339 ------------------------------------------------------------------------------ NSTEP = 4335 TIME(PS) = 4.335 TEMP(K) = 443.22 PRESS = 0.0 Etot = 2.6158 EKtot = 2.6423 EPtot = -0.0265 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1073 EAMBER (non-restraint) = -0.1337 ------------------------------------------------------------------------------ NSTEP = 4336 TIME(PS) = 4.336 TEMP(K) = 447.19 PRESS = 0.0 Etot = 2.6387 EKtot = 2.6660 EPtot = -0.0273 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1336 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1063 EAMBER (non-restraint) = -0.1336 ------------------------------------------------------------------------------ NSTEP = 4337 TIME(PS) = 4.337 TEMP(K) = 433.78 PRESS = 0.0 Etot = 2.5579 EKtot = 2.5860 EPtot = -0.0281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1335 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1054 EAMBER (non-restraint) = -0.1335 ------------------------------------------------------------------------------ NSTEP = 4338 TIME(PS) = 4.338 TEMP(K) = 414.04 PRESS = 0.0 Etot = 2.4395 EKtot = 2.4683 EPtot = -0.0288 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1333 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1045 EAMBER (non-restraint) = -0.1333 ------------------------------------------------------------------------------ NSTEP = 4339 TIME(PS) = 4.339 TEMP(K) = 424.58 PRESS = 0.0 Etot = 2.5017 EKtot = 2.5312 EPtot = -0.0295 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1332 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1037 EAMBER (non-restraint) = -0.1332 ------------------------------------------------------------------------------ NSTEP = 4340 TIME(PS) = 4.340 TEMP(K) = 445.47 PRESS = 0.0 Etot = 2.6256 EKtot = 2.6557 EPtot = -0.0302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1331 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1029 EAMBER (non-restraint) = -0.1331 ------------------------------------------------------------------------------ NSTEP = 4341 TIME(PS) = 4.341 TEMP(K) = 453.47 PRESS = 0.0 Etot = 2.6725 EKtot = 2.7034 EPtot = -0.0309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1329 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1021 EAMBER (non-restraint) = -0.1329 ------------------------------------------------------------------------------ NSTEP = 4342 TIME(PS) = 4.342 TEMP(K) = 445.30 PRESS = 0.0 Etot = 2.6231 EKtot = 2.6547 EPtot = -0.0315 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1328 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1013 EAMBER (non-restraint) = -0.1328 ------------------------------------------------------------------------------ NSTEP = 4343 TIME(PS) = 4.343 TEMP(K) = 424.91 PRESS = 0.0 Etot = 2.5009 EKtot = 2.5331 EPtot = -0.0322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1327 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1005 EAMBER (non-restraint) = -0.1327 ------------------------------------------------------------------------------ NSTEP = 4344 TIME(PS) = 4.344 TEMP(K) = 414.83 PRESS = 0.0 Etot = 2.4403 EKtot = 2.4730 EPtot = -0.0328 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1326 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0998 EAMBER (non-restraint) = -0.1326 ------------------------------------------------------------------------------ NSTEP = 4345 TIME(PS) = 4.345 TEMP(K) = 425.58 PRESS = 0.0 Etot = 2.5038 EKtot = 2.5371 EPtot = -0.0333 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1325 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0992 EAMBER (non-restraint) = -0.1325 ------------------------------------------------------------------------------ NSTEP = 4346 TIME(PS) = 4.346 TEMP(K) = 423.57 PRESS = 0.0 Etot = 2.4912 EKtot = 2.5251 EPtot = -0.0339 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1324 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0985 EAMBER (non-restraint) = -0.1324 ------------------------------------------------------------------------------ NSTEP = 4347 TIME(PS) = 4.347 TEMP(K) = 401.60 PRESS = 0.0 Etot = 2.3598 EKtot = 2.3941 EPtot = -0.0344 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1322 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0979 EAMBER (non-restraint) = -0.1322 ------------------------------------------------------------------------------ NSTEP = 4348 TIME(PS) = 4.348 TEMP(K) = 385.81 PRESS = 0.0 Etot = 2.2652 EKtot = 2.3000 EPtot = -0.0348 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1321 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0973 EAMBER (non-restraint) = -0.1321 ------------------------------------------------------------------------------ NSTEP = 4349 TIME(PS) = 4.349 TEMP(K) = 386.51 PRESS = 0.0 Etot = 2.2689 EKtot = 2.3042 EPtot = -0.0353 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1320 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0967 EAMBER (non-restraint) = -0.1320 ------------------------------------------------------------------------------ NSTEP = 4350 TIME(PS) = 4.350 TEMP(K) = 389.27 PRESS = 0.0 Etot = 2.2849 EKtot = 2.3206 EPtot = -0.0357 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1319 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0962 EAMBER (non-restraint) = -0.1319 ------------------------------------------------------------------------------ NSTEP = 4351 TIME(PS) = 4.351 TEMP(K) = 405.66 PRESS = 0.0 Etot = 2.3823 EKtot = 2.4184 EPtot = -0.0361 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1317 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0956 EAMBER (non-restraint) = -0.1317 ------------------------------------------------------------------------------ NSTEP = 4352 TIME(PS) = 4.352 TEMP(K) = 402.20 PRESS = 0.0 Etot = 2.3612 EKtot = 2.3977 EPtot = -0.0365 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0951 EAMBER (non-restraint) = -0.1316 ------------------------------------------------------------------------------ NSTEP = 4353 TIME(PS) = 4.353 TEMP(K) = 389.21 PRESS = 0.0 Etot = 2.2835 EKtot = 2.3203 EPtot = -0.0368 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1315 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0947 EAMBER (non-restraint) = -0.1315 ------------------------------------------------------------------------------ NSTEP = 4354 TIME(PS) = 4.354 TEMP(K) = 401.56 PRESS = 0.0 Etot = 2.3568 EKtot = 2.3939 EPtot = -0.0371 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1313 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0942 EAMBER (non-restraint) = -0.1313 ------------------------------------------------------------------------------ NSTEP = 4355 TIME(PS) = 4.355 TEMP(K) = 399.21 PRESS = 0.0 Etot = 2.3425 EKtot = 2.3799 EPtot = -0.0375 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1312 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0938 EAMBER (non-restraint) = -0.1312 ------------------------------------------------------------------------------ NSTEP = 4356 TIME(PS) = 4.356 TEMP(K) = 400.28 PRESS = 0.0 Etot = 2.3485 EKtot = 2.3863 EPtot = -0.0378 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1311 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0933 EAMBER (non-restraint) = -0.1311 ------------------------------------------------------------------------------ NSTEP = 4357 TIME(PS) = 4.357 TEMP(K) = 399.78 PRESS = 0.0 Etot = 2.3452 EKtot = 2.3833 EPtot = -0.0381 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1310 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0929 EAMBER (non-restraint) = -0.1310 ------------------------------------------------------------------------------ NSTEP = 4358 TIME(PS) = 4.358 TEMP(K) = 392.22 PRESS = 0.0 Etot = 2.2998 EKtot = 2.3382 EPtot = -0.0385 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1309 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0925 EAMBER (non-restraint) = -0.1309 ------------------------------------------------------------------------------ NSTEP = 4359 TIME(PS) = 4.359 TEMP(K) = 395.42 PRESS = 0.0 Etot = 2.3185 EKtot = 2.3573 EPtot = -0.0388 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1308 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0920 EAMBER (non-restraint) = -0.1308 ------------------------------------------------------------------------------ NSTEP = 4360 TIME(PS) = 4.360 TEMP(K) = 412.95 PRESS = 0.0 Etot = 2.4227 EKtot = 2.4618 EPtot = -0.0392 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1308 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0916 EAMBER (non-restraint) = -0.1308 ------------------------------------------------------------------------------ NSTEP = 4361 TIME(PS) = 4.361 TEMP(K) = 437.13 PRESS = 0.0 Etot = 2.5665 EKtot = 2.6060 EPtot = -0.0395 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0912 EAMBER (non-restraint) = -0.1307 ------------------------------------------------------------------------------ NSTEP = 4362 TIME(PS) = 4.362 TEMP(K) = 457.82 PRESS = 0.0 Etot = 2.6895 EKtot = 2.7293 EPtot = -0.0398 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1306 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0908 EAMBER (non-restraint) = -0.1306 ------------------------------------------------------------------------------ NSTEP = 4363 TIME(PS) = 4.363 TEMP(K) = 474.75 PRESS = 0.0 Etot = 2.7901 EKtot = 2.8303 EPtot = -0.0402 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1305 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0903 EAMBER (non-restraint) = -0.1305 ------------------------------------------------------------------------------ NSTEP = 4364 TIME(PS) = 4.364 TEMP(K) = 475.73 PRESS = 0.0 Etot = 2.7955 EKtot = 2.8361 EPtot = -0.0405 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1304 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0899 EAMBER (non-restraint) = -0.1304 ------------------------------------------------------------------------------ NSTEP = 4365 TIME(PS) = 4.365 TEMP(K) = 455.67 PRESS = 0.0 Etot = 2.6757 EKtot = 2.7165 EPtot = -0.0409 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1303 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0895 EAMBER (non-restraint) = -0.1303 ------------------------------------------------------------------------------ NSTEP = 4366 TIME(PS) = 4.366 TEMP(K) = 453.20 PRESS = 0.0 Etot = 2.6606 EKtot = 2.7018 EPtot = -0.0411 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1303 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0891 EAMBER (non-restraint) = -0.1303 ------------------------------------------------------------------------------ NSTEP = 4367 TIME(PS) = 4.367 TEMP(K) = 468.64 PRESS = 0.0 Etot = 2.7524 EKtot = 2.7938 EPtot = -0.0414 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1302 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0887 EAMBER (non-restraint) = -0.1302 ------------------------------------------------------------------------------ NSTEP = 4368 TIME(PS) = 4.368 TEMP(K) = 484.92 PRESS = 0.0 Etot = 2.8492 EKtot = 2.8909 EPtot = -0.0417 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1301 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0884 EAMBER (non-restraint) = -0.1301 ------------------------------------------------------------------------------ NSTEP = 4369 TIME(PS) = 4.369 TEMP(K) = 486.54 PRESS = 0.0 Etot = 2.8586 EKtot = 2.9005 EPtot = -0.0419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0880 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4370 TIME(PS) = 4.370 TEMP(K) = 492.52 PRESS = 0.0 Etot = 2.8940 EKtot = 2.9362 EPtot = -0.0422 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0877 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4371 TIME(PS) = 4.371 TEMP(K) = 527.80 PRESS = 0.0 Etot = 3.1041 EKtot = 3.1465 EPtot = -0.0424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0873 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4372 TIME(PS) = 4.372 TEMP(K) = 542.76 PRESS = 0.0 Etot = 3.1930 EKtot = 3.2357 EPtot = -0.0427 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0869 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4373 TIME(PS) = 4.373 TEMP(K) = 560.86 PRESS = 0.0 Etot = 3.3006 EKtot = 3.3436 EPtot = -0.0430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0865 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4374 TIME(PS) = 4.374 TEMP(K) = 600.11 PRESS = 0.0 Etot = 3.5343 EKtot = 3.5776 EPtot = -0.0433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0862 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4375 TIME(PS) = 4.375 TEMP(K) = 608.10 PRESS = 0.0 Etot = 3.5816 EKtot = 3.6252 EPtot = -0.0437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1294 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0857 EAMBER (non-restraint) = -0.1294 ------------------------------------------------------------------------------ NSTEP = 4376 TIME(PS) = 4.376 TEMP(K) = 604.62 PRESS = 0.0 Etot = 3.5604 EKtot = 3.6045 EPtot = -0.0441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1293 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0853 EAMBER (non-restraint) = -0.1293 ------------------------------------------------------------------------------ NSTEP = 4377 TIME(PS) = 4.377 TEMP(K) = 611.97 PRESS = 0.0 Etot = 3.6039 EKtot = 3.6483 EPtot = -0.0444 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1293 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0848 EAMBER (non-restraint) = -0.1293 ------------------------------------------------------------------------------ NSTEP = 4378 TIME(PS) = 4.378 TEMP(K) = 620.03 PRESS = 0.0 Etot = 3.6515 EKtot = 3.6964 EPtot = -0.0449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0844 EAMBER (non-restraint) = -0.1292 ------------------------------------------------------------------------------ NSTEP = 4379 TIME(PS) = 4.379 TEMP(K) = 635.79 PRESS = 0.0 Etot = 3.7450 EKtot = 3.7903 EPtot = -0.0453 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0839 EAMBER (non-restraint) = -0.1292 ------------------------------------------------------------------------------ NSTEP = 4380 TIME(PS) = 4.380 TEMP(K) = 647.45 PRESS = 0.0 Etot = 3.8141 EKtot = 3.8598 EPtot = -0.0457 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0834 EAMBER (non-restraint) = -0.1291 ------------------------------------------------------------------------------ NSTEP = 4381 TIME(PS) = 4.381 TEMP(K) = 651.66 PRESS = 0.0 Etot = 3.8388 EKtot = 3.8849 EPtot = -0.0461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0829 EAMBER (non-restraint) = -0.1290 ------------------------------------------------------------------------------ NSTEP = 4382 TIME(PS) = 4.382 TEMP(K) = 639.23 PRESS = 0.0 Etot = 3.7643 EKtot = 3.8108 EPtot = -0.0465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0825 EAMBER (non-restraint) = -0.1290 ------------------------------------------------------------------------------ NSTEP = 4383 TIME(PS) = 4.383 TEMP(K) = 641.50 PRESS = 0.0 Etot = 3.7775 EKtot = 3.8244 EPtot = -0.0468 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0821 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4384 TIME(PS) = 4.384 TEMP(K) = 632.67 PRESS = 0.0 Etot = 3.7246 EKtot = 3.7717 EPtot = -0.0471 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0817 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4385 TIME(PS) = 4.385 TEMP(K) = 603.70 PRESS = 0.0 Etot = 3.5516 EKtot = 3.5990 EPtot = -0.0474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0814 EAMBER (non-restraint) = -0.1288 ------------------------------------------------------------------------------ NSTEP = 4386 TIME(PS) = 4.386 TEMP(K) = 609.13 PRESS = 0.0 Etot = 3.5837 EKtot = 3.6314 EPtot = -0.0477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0811 EAMBER (non-restraint) = -0.1288 ------------------------------------------------------------------------------ NSTEP = 4387 TIME(PS) = 4.387 TEMP(K) = 631.60 PRESS = 0.0 Etot = 3.7174 EKtot = 3.7653 EPtot = -0.0479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1287 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0808 EAMBER (non-restraint) = -0.1287 ------------------------------------------------------------------------------ NSTEP = 4388 TIME(PS) = 4.388 TEMP(K) = 647.19 PRESS = 0.0 Etot = 3.8101 EKtot = 3.8582 EPtot = -0.0482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0805 EAMBER (non-restraint) = -0.1286 ------------------------------------------------------------------------------ NSTEP = 4389 TIME(PS) = 4.389 TEMP(K) = 653.90 PRESS = 0.0 Etot = 3.8499 EKtot = 3.8983 EPtot = -0.0484 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0802 EAMBER (non-restraint) = -0.1286 ------------------------------------------------------------------------------ NSTEP = 4390 TIME(PS) = 4.390 TEMP(K) = 664.17 PRESS = 0.0 Etot = 3.9109 EKtot = 3.9595 EPtot = -0.0486 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0799 EAMBER (non-restraint) = -0.1285 ------------------------------------------------------------------------------ NSTEP = 4391 TIME(PS) = 4.391 TEMP(K) = 664.96 PRESS = 0.0 Etot = 3.9154 EKtot = 3.9642 EPtot = -0.0488 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0796 EAMBER (non-restraint) = -0.1284 ------------------------------------------------------------------------------ NSTEP = 4392 TIME(PS) = 4.392 TEMP(K) = 646.73 PRESS = 0.0 Etot = 3.8064 EKtot = 3.8555 EPtot = -0.0491 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0793 EAMBER (non-restraint) = -0.1284 ------------------------------------------------------------------------------ NSTEP = 4393 TIME(PS) = 4.393 TEMP(K) = 625.98 PRESS = 0.0 Etot = 3.6824 EKtot = 3.7318 EPtot = -0.0494 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1283 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0790 EAMBER (non-restraint) = -0.1283 ------------------------------------------------------------------------------ NSTEP = 4394 TIME(PS) = 4.394 TEMP(K) = 604.16 PRESS = 0.0 Etot = 3.5521 EKtot = 3.6017 EPtot = -0.0496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1283 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0787 EAMBER (non-restraint) = -0.1283 ------------------------------------------------------------------------------ NSTEP = 4395 TIME(PS) = 4.395 TEMP(K) = 584.92 PRESS = 0.0 Etot = 3.4371 EKtot = 3.4870 EPtot = -0.0499 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0783 EAMBER (non-restraint) = -0.1282 ------------------------------------------------------------------------------ NSTEP = 4396 TIME(PS) = 4.396 TEMP(K) = 571.86 PRESS = 0.0 Etot = 3.3590 EKtot = 3.4092 EPtot = -0.0501 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0781 EAMBER (non-restraint) = -0.1282 ------------------------------------------------------------------------------ NSTEP = 4397 TIME(PS) = 4.397 TEMP(K) = 558.73 PRESS = 0.0 Etot = 3.2805 EKtot = 3.3309 EPtot = -0.0504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0778 EAMBER (non-restraint) = -0.1282 ------------------------------------------------------------------------------ NSTEP = 4398 TIME(PS) = 4.398 TEMP(K) = 541.65 PRESS = 0.0 Etot = 3.1784 EKtot = 3.2291 EPtot = -0.0507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0775 EAMBER (non-restraint) = -0.1281 ------------------------------------------------------------------------------ NSTEP = 4399 TIME(PS) = 4.399 TEMP(K) = 512.94 PRESS = 0.0 Etot = 3.0070 EKtot = 3.0580 EPtot = -0.0509 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0772 EAMBER (non-restraint) = -0.1281 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) = 500.79 PRESS = 0.0 Etot = 2.9343 EKtot = 2.9855 EPtot = -0.0512 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0769 EAMBER (non-restraint) = -0.1281 ------------------------------------------------------------------------------ NSTEP = 4401 TIME(PS) = 4.401 TEMP(K) = 495.21 PRESS = 0.0 Etot = 2.9008 EKtot = 2.9522 EPtot = -0.0514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0766 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 4402 TIME(PS) = 4.402 TEMP(K) = 483.01 PRESS = 0.0 Etot = 2.8279 EKtot = 2.8795 EPtot = -0.0516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0764 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 4403 TIME(PS) = 4.403 TEMP(K) = 500.02 PRESS = 0.0 Etot = 2.9292 EKtot = 2.9809 EPtot = -0.0517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0763 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 4404 TIME(PS) = 4.404 TEMP(K) = 520.47 PRESS = 0.0 Etot = 3.0509 EKtot = 3.1028 EPtot = -0.0519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0761 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 4405 TIME(PS) = 4.405 TEMP(K) = 514.75 PRESS = 0.0 Etot = 3.0167 EKtot = 3.0687 EPtot = -0.0520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0759 EAMBER (non-restraint) = -0.1279 ------------------------------------------------------------------------------ NSTEP = 4406 TIME(PS) = 4.406 TEMP(K) = 501.12 PRESS = 0.0 Etot = 2.9353 EKtot = 2.9875 EPtot = -0.0522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0757 EAMBER (non-restraint) = -0.1279 ------------------------------------------------------------------------------ NSTEP = 4407 TIME(PS) = 4.407 TEMP(K) = 494.76 PRESS = 0.0 Etot = 2.8973 EKtot = 2.9496 EPtot = -0.0523 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0756 EAMBER (non-restraint) = -0.1279 ------------------------------------------------------------------------------ NSTEP = 4408 TIME(PS) = 4.408 TEMP(K) = 500.70 PRESS = 0.0 Etot = 2.9326 EKtot = 2.9850 EPtot = -0.0524 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0754 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4409 TIME(PS) = 4.409 TEMP(K) = 497.26 PRESS = 0.0 Etot = 2.9120 EKtot = 2.9645 EPtot = -0.0525 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0753 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4410 TIME(PS) = 4.410 TEMP(K) = 464.05 PRESS = 0.0 Etot = 2.7139 EKtot = 2.7665 EPtot = -0.0526 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0752 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4411 TIME(PS) = 4.411 TEMP(K) = 448.36 PRESS = 0.0 Etot = 2.6204 EKtot = 2.6729 EPtot = -0.0526 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0752 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4412 TIME(PS) = 4.412 TEMP(K) = 453.12 PRESS = 0.0 Etot = 2.6487 EKtot = 2.7013 EPtot = -0.0526 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0752 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4413 TIME(PS) = 4.413 TEMP(K) = 468.15 PRESS = 0.0 Etot = 2.7384 EKtot = 2.7909 EPtot = -0.0525 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0752 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4414 TIME(PS) = 4.414 TEMP(K) = 483.94 PRESS = 0.0 Etot = 2.8326 EKtot = 2.8850 EPtot = -0.0525 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0753 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4415 TIME(PS) = 4.415 TEMP(K) = 481.86 PRESS = 0.0 Etot = 2.8203 EKtot = 2.8726 EPtot = -0.0524 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0753 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4416 TIME(PS) = 4.416 TEMP(K) = 469.23 PRESS = 0.0 Etot = 2.7452 EKtot = 2.7974 EPtot = -0.0522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0755 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4417 TIME(PS) = 4.417 TEMP(K) = 456.79 PRESS = 0.0 Etot = 2.6711 EKtot = 2.7232 EPtot = -0.0520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0756 EAMBER (non-restraint) = -0.1276 ------------------------------------------------------------------------------ NSTEP = 4418 TIME(PS) = 4.418 TEMP(K) = 447.61 PRESS = 0.0 Etot = 2.6167 EKtot = 2.6685 EPtot = -0.0518 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0758 EAMBER (non-restraint) = -0.1276 ------------------------------------------------------------------------------ NSTEP = 4419 TIME(PS) = 4.419 TEMP(K) = 426.05 PRESS = 0.0 Etot = 2.4884 EKtot = 2.5399 EPtot = -0.0515 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0760 EAMBER (non-restraint) = -0.1276 ------------------------------------------------------------------------------ NSTEP = 4420 TIME(PS) = 4.420 TEMP(K) = 394.90 PRESS = 0.0 Etot = 2.3029 EKtot = 2.3543 EPtot = -0.0513 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0762 EAMBER (non-restraint) = -0.1275 ------------------------------------------------------------------------------ NSTEP = 4421 TIME(PS) = 4.421 TEMP(K) = 383.21 PRESS = 0.0 Etot = 2.2333 EKtot = 2.2845 EPtot = -0.0512 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0763 EAMBER (non-restraint) = -0.1275 ------------------------------------------------------------------------------ NSTEP = 4422 TIME(PS) = 4.422 TEMP(K) = 384.32 PRESS = 0.0 Etot = 2.2401 EKtot = 2.2912 EPtot = -0.0511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0764 EAMBER (non-restraint) = -0.1275 ------------------------------------------------------------------------------ NSTEP = 4423 TIME(PS) = 4.423 TEMP(K) = 379.55 PRESS = 0.0 Etot = 2.2117 EKtot = 2.2627 EPtot = -0.0510 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0765 EAMBER (non-restraint) = -0.1275 ------------------------------------------------------------------------------ NSTEP = 4424 TIME(PS) = 4.424 TEMP(K) = 385.08 PRESS = 0.0 Etot = 2.2448 EKtot = 2.2957 EPtot = -0.0509 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0766 EAMBER (non-restraint) = -0.1275 ------------------------------------------------------------------------------ NSTEP = 4425 TIME(PS) = 4.425 TEMP(K) = 388.03 PRESS = 0.0 Etot = 2.2626 EKtot = 2.3133 EPtot = -0.0507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0768 EAMBER (non-restraint) = -0.1275 ------------------------------------------------------------------------------ NSTEP = 4426 TIME(PS) = 4.426 TEMP(K) = 389.22 PRESS = 0.0 Etot = 2.2698 EKtot = 2.3204 EPtot = -0.0506 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0769 EAMBER (non-restraint) = -0.1274 ------------------------------------------------------------------------------ NSTEP = 4427 TIME(PS) = 4.427 TEMP(K) = 409.46 PRESS = 0.0 Etot = 2.3906 EKtot = 2.4410 EPtot = -0.0504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0770 EAMBER (non-restraint) = -0.1274 ------------------------------------------------------------------------------ NSTEP = 4428 TIME(PS) = 4.428 TEMP(K) = 441.24 PRESS = 0.0 Etot = 2.5802 EKtot = 2.6305 EPtot = -0.0503 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0771 EAMBER (non-restraint) = -0.1274 ------------------------------------------------------------------------------ NSTEP = 4429 TIME(PS) = 4.429 TEMP(K) = 468.69 PRESS = 0.0 Etot = 2.7440 EKtot = 2.7941 EPtot = -0.0501 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0772 EAMBER (non-restraint) = -0.1274 ------------------------------------------------------------------------------ NSTEP = 4430 TIME(PS) = 4.430 TEMP(K) = 469.66 PRESS = 0.0 Etot = 2.7499 EKtot = 2.7999 EPtot = -0.0500 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0773 EAMBER (non-restraint) = -0.1273 ------------------------------------------------------------------------------ NSTEP = 4431 TIME(PS) = 4.431 TEMP(K) = 463.91 PRESS = 0.0 Etot = 2.7158 EKtot = 2.7657 EPtot = -0.0499 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0774 EAMBER (non-restraint) = -0.1273 ------------------------------------------------------------------------------ NSTEP = 4432 TIME(PS) = 4.432 TEMP(K) = 462.01 PRESS = 0.0 Etot = 2.7045 EKtot = 2.7543 EPtot = -0.0498 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0775 EAMBER (non-restraint) = -0.1273 ------------------------------------------------------------------------------ NSTEP = 4433 TIME(PS) = 4.433 TEMP(K) = 439.94 PRESS = 0.0 Etot = 2.5732 EKtot = 2.6228 EPtot = -0.0496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0777 EAMBER (non-restraint) = -0.1273 ------------------------------------------------------------------------------ NSTEP = 4434 TIME(PS) = 4.434 TEMP(K) = 418.10 PRESS = 0.0 Etot = 2.4431 EKtot = 2.4925 EPtot = -0.0494 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0779 EAMBER (non-restraint) = -0.1273 ------------------------------------------------------------------------------ NSTEP = 4435 TIME(PS) = 4.435 TEMP(K) = 407.06 PRESS = 0.0 Etot = 2.3775 EKtot = 2.4267 EPtot = -0.0492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0781 EAMBER (non-restraint) = -0.1273 ------------------------------------------------------------------------------ NSTEP = 4436 TIME(PS) = 4.436 TEMP(K) = 420.14 PRESS = 0.0 Etot = 2.4557 EKtot = 2.5047 EPtot = -0.0490 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0783 EAMBER (non-restraint) = -0.1273 ------------------------------------------------------------------------------ NSTEP = 4437 TIME(PS) = 4.437 TEMP(K) = 446.61 PRESS = 0.0 Etot = 2.6137 EKtot = 2.6625 EPtot = -0.0488 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0785 EAMBER (non-restraint) = -0.1274 ------------------------------------------------------------------------------ NSTEP = 4438 TIME(PS) = 4.438 TEMP(K) = 455.90 PRESS = 0.0 Etot = 2.6693 EKtot = 2.7179 EPtot = -0.0486 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0788 EAMBER (non-restraint) = -0.1274 ------------------------------------------------------------------------------ NSTEP = 4439 TIME(PS) = 4.439 TEMP(K) = 459.16 PRESS = 0.0 Etot = 2.6890 EKtot = 2.7373 EPtot = -0.0483 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0791 EAMBER (non-restraint) = -0.1274 ------------------------------------------------------------------------------ NSTEP = 4440 TIME(PS) = 4.440 TEMP(K) = 452.79 PRESS = 0.0 Etot = 2.6512 EKtot = 2.6993 EPtot = -0.0481 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0794 EAMBER (non-restraint) = -0.1275 ------------------------------------------------------------------------------ NSTEP = 4441 TIME(PS) = 4.441 TEMP(K) = 443.18 PRESS = 0.0 Etot = 2.5942 EKtot = 2.6420 EPtot = -0.0478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0797 EAMBER (non-restraint) = -0.1275 ------------------------------------------------------------------------------ NSTEP = 4442 TIME(PS) = 4.442 TEMP(K) = 442.34 PRESS = 0.0 Etot = 2.5896 EKtot = 2.6371 EPtot = -0.0475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0801 EAMBER (non-restraint) = -0.1276 ------------------------------------------------------------------------------ NSTEP = 4443 TIME(PS) = 4.443 TEMP(K) = 439.48 PRESS = 0.0 Etot = 2.5728 EKtot = 2.6200 EPtot = -0.0472 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0804 EAMBER (non-restraint) = -0.1276 ------------------------------------------------------------------------------ NSTEP = 4444 TIME(PS) = 4.444 TEMP(K) = 444.59 PRESS = 0.0 Etot = 2.6036 EKtot = 2.6504 EPtot = -0.0469 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0808 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4445 TIME(PS) = 4.445 TEMP(K) = 445.78 PRESS = 0.0 Etot = 2.6111 EKtot = 2.6575 EPtot = -0.0464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0812 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4446 TIME(PS) = 4.446 TEMP(K) = 457.10 PRESS = 0.0 Etot = 2.6790 EKtot = 2.7250 EPtot = -0.0460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0817 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4447 TIME(PS) = 4.447 TEMP(K) = 470.18 PRESS = 0.0 Etot = 2.7574 EKtot = 2.8030 EPtot = -0.0456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0822 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4448 TIME(PS) = 4.448 TEMP(K) = 455.65 PRESS = 0.0 Etot = 2.6713 EKtot = 2.7164 EPtot = -0.0451 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0828 EAMBER (non-restraint) = -0.1279 ------------------------------------------------------------------------------ NSTEP = 4449 TIME(PS) = 4.449 TEMP(K) = 450.64 PRESS = 0.0 Etot = 2.6419 EKtot = 2.6865 EPtot = -0.0446 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0833 EAMBER (non-restraint) = -0.1279 ------------------------------------------------------------------------------ NSTEP = 4450 TIME(PS) = 4.450 TEMP(K) = 455.39 PRESS = 0.0 Etot = 2.6708 EKtot = 2.7149 EPtot = -0.0441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0839 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 4451 TIME(PS) = 4.451 TEMP(K) = 463.10 PRESS = 0.0 Etot = 2.7173 EKtot = 2.7608 EPtot = -0.0435 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0845 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 4452 TIME(PS) = 4.452 TEMP(K) = 474.67 PRESS = 0.0 Etot = 2.7868 EKtot = 2.8298 EPtot = -0.0430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0851 EAMBER (non-restraint) = -0.1281 ------------------------------------------------------------------------------ NSTEP = 4453 TIME(PS) = 4.453 TEMP(K) = 470.67 PRESS = 0.0 Etot = 2.7635 EKtot = 2.8059 EPtot = -0.0424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0857 EAMBER (non-restraint) = -0.1281 ------------------------------------------------------------------------------ NSTEP = 4454 TIME(PS) = 4.454 TEMP(K) = 452.76 PRESS = 0.0 Etot = 2.6573 EKtot = 2.6992 EPtot = -0.0419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0863 EAMBER (non-restraint) = -0.1282 ------------------------------------------------------------------------------ NSTEP = 4455 TIME(PS) = 4.455 TEMP(K) = 454.64 PRESS = 0.0 Etot = 2.6691 EKtot = 2.7104 EPtot = -0.0413 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0870 EAMBER (non-restraint) = -0.1282 ------------------------------------------------------------------------------ NSTEP = 4456 TIME(PS) = 4.456 TEMP(K) = 458.78 PRESS = 0.0 Etot = 2.6943 EKtot = 2.7350 EPtot = -0.0407 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1283 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0876 EAMBER (non-restraint) = -0.1283 ------------------------------------------------------------------------------ NSTEP = 4457 TIME(PS) = 4.457 TEMP(K) = 455.50 PRESS = 0.0 Etot = 2.6754 EKtot = 2.7155 EPtot = -0.0401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0882 EAMBER (non-restraint) = -0.1284 ------------------------------------------------------------------------------ NSTEP = 4458 TIME(PS) = 4.458 TEMP(K) = 475.76 PRESS = 0.0 Etot = 2.7967 EKtot = 2.8363 EPtot = -0.0396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0888 EAMBER (non-restraint) = -0.1284 ------------------------------------------------------------------------------ NSTEP = 4459 TIME(PS) = 4.459 TEMP(K) = 489.30 PRESS = 0.0 Etot = 2.8780 EKtot = 2.9170 EPtot = -0.0390 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0894 EAMBER (non-restraint) = -0.1284 ------------------------------------------------------------------------------ NSTEP = 4460 TIME(PS) = 4.460 TEMP(K) = 495.69 PRESS = 0.0 Etot = 2.9166 EKtot = 2.9551 EPtot = -0.0385 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0900 EAMBER (non-restraint) = -0.1285 ------------------------------------------------------------------------------ NSTEP = 4461 TIME(PS) = 4.461 TEMP(K) = 505.64 PRESS = 0.0 Etot = 2.9765 EKtot = 3.0144 EPtot = -0.0379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0906 EAMBER (non-restraint) = -0.1285 ------------------------------------------------------------------------------ NSTEP = 4462 TIME(PS) = 4.462 TEMP(K) = 503.06 PRESS = 0.0 Etot = 2.9617 EKtot = 2.9990 EPtot = -0.0373 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0912 EAMBER (non-restraint) = -0.1285 ------------------------------------------------------------------------------ NSTEP = 4463 TIME(PS) = 4.463 TEMP(K) = 510.69 PRESS = 0.0 Etot = 3.0078 EKtot = 3.0445 EPtot = -0.0368 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0918 EAMBER (non-restraint) = -0.1285 ------------------------------------------------------------------------------ NSTEP = 4464 TIME(PS) = 4.464 TEMP(K) = 508.88 PRESS = 0.0 Etot = 2.9976 EKtot = 3.0337 EPtot = -0.0362 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0924 EAMBER (non-restraint) = -0.1286 ------------------------------------------------------------------------------ NSTEP = 4465 TIME(PS) = 4.465 TEMP(K) = 495.65 PRESS = 0.0 Etot = 2.9193 EKtot = 2.9549 EPtot = -0.0355 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0931 EAMBER (non-restraint) = -0.1286 ------------------------------------------------------------------------------ NSTEP = 4466 TIME(PS) = 4.466 TEMP(K) = 485.15 PRESS = 0.0 Etot = 2.8574 EKtot = 2.8923 EPtot = -0.0349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1287 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0937 EAMBER (non-restraint) = -0.1287 ------------------------------------------------------------------------------ NSTEP = 4467 TIME(PS) = 4.467 TEMP(K) = 476.87 PRESS = 0.0 Etot = 2.8086 EKtot = 2.8429 EPtot = -0.0343 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1287 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0944 EAMBER (non-restraint) = -0.1287 ------------------------------------------------------------------------------ NSTEP = 4468 TIME(PS) = 4.468 TEMP(K) = 484.56 PRESS = 0.0 Etot = 2.8550 EKtot = 2.8887 EPtot = -0.0337 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1287 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0950 EAMBER (non-restraint) = -0.1287 ------------------------------------------------------------------------------ NSTEP = 4469 TIME(PS) = 4.469 TEMP(K) = 488.34 PRESS = 0.0 Etot = 2.8783 EKtot = 2.9113 EPtot = -0.0330 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0957 EAMBER (non-restraint) = -0.1288 ------------------------------------------------------------------------------ NSTEP = 4470 TIME(PS) = 4.470 TEMP(K) = 483.89 PRESS = 0.0 Etot = 2.8524 EKtot = 2.8847 EPtot = -0.0324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0964 EAMBER (non-restraint) = -0.1288 ------------------------------------------------------------------------------ NSTEP = 4471 TIME(PS) = 4.471 TEMP(K) = 476.31 PRESS = 0.0 Etot = 2.8078 EKtot = 2.8396 EPtot = -0.0318 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0971 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4472 TIME(PS) = 4.472 TEMP(K) = 471.82 PRESS = 0.0 Etot = 2.7816 EKtot = 2.8128 EPtot = -0.0312 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0977 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4473 TIME(PS) = 4.473 TEMP(K) = 458.38 PRESS = 0.0 Etot = 2.7021 EKtot = 2.7327 EPtot = -0.0306 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0984 EAMBER (non-restraint) = -0.1290 ------------------------------------------------------------------------------ NSTEP = 4474 TIME(PS) = 4.474 TEMP(K) = 449.91 PRESS = 0.0 Etot = 2.6521 EKtot = 2.6821 EPtot = -0.0300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0990 EAMBER (non-restraint) = -0.1290 ------------------------------------------------------------------------------ NSTEP = 4475 TIME(PS) = 4.475 TEMP(K) = 457.00 PRESS = 0.0 Etot = 2.6950 EKtot = 2.7244 EPtot = -0.0294 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0997 EAMBER (non-restraint) = -0.1291 ------------------------------------------------------------------------------ NSTEP = 4476 TIME(PS) = 4.476 TEMP(K) = 457.59 PRESS = 0.0 Etot = 2.6992 EKtot = 2.7280 EPtot = -0.0288 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1004 EAMBER (non-restraint) = -0.1291 ------------------------------------------------------------------------------ NSTEP = 4477 TIME(PS) = 4.477 TEMP(K) = 465.58 PRESS = 0.0 Etot = 2.7475 EKtot = 2.7756 EPtot = -0.0281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1011 EAMBER (non-restraint) = -0.1292 ------------------------------------------------------------------------------ NSTEP = 4478 TIME(PS) = 4.478 TEMP(K) = 473.42 PRESS = 0.0 Etot = 2.7950 EKtot = 2.8223 EPtot = -0.0274 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1019 EAMBER (non-restraint) = -0.1292 ------------------------------------------------------------------------------ NSTEP = 4479 TIME(PS) = 4.479 TEMP(K) = 475.99 PRESS = 0.0 Etot = 2.8110 EKtot = 2.8376 EPtot = -0.0267 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1293 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1026 EAMBER (non-restraint) = -0.1293 ------------------------------------------------------------------------------ NSTEP = 4480 TIME(PS) = 4.480 TEMP(K) = 478.68 PRESS = 0.0 Etot = 2.8278 EKtot = 2.8537 EPtot = -0.0259 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1293 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1034 EAMBER (non-restraint) = -0.1293 ------------------------------------------------------------------------------ NSTEP = 4481 TIME(PS) = 4.481 TEMP(K) = 466.84 PRESS = 0.0 Etot = 2.7581 EKtot = 2.7831 EPtot = -0.0250 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1294 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1043 EAMBER (non-restraint) = -0.1294 ------------------------------------------------------------------------------ NSTEP = 4482 TIME(PS) = 4.482 TEMP(K) = 446.71 PRESS = 0.0 Etot = 2.6389 EKtot = 2.6631 EPtot = -0.0241 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1294 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1053 EAMBER (non-restraint) = -0.1294 ------------------------------------------------------------------------------ NSTEP = 4483 TIME(PS) = 4.483 TEMP(K) = 432.97 PRESS = 0.0 Etot = 2.5580 EKtot = 2.5812 EPtot = -0.0233 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1062 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4484 TIME(PS) = 4.484 TEMP(K) = 406.65 PRESS = 0.0 Etot = 2.4019 EKtot = 2.4243 EPtot = -0.0224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1072 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4485 TIME(PS) = 4.485 TEMP(K) = 377.91 PRESS = 0.0 Etot = 2.2314 EKtot = 2.2529 EPtot = -0.0215 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1081 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4486 TIME(PS) = 4.486 TEMP(K) = 347.71 PRESS = 0.0 Etot = 2.0522 EKtot = 2.0729 EPtot = -0.0207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1090 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4487 TIME(PS) = 4.487 TEMP(K) = 309.84 PRESS = 0.0 Etot = 1.8272 EKtot = 1.8471 EPtot = -0.0199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1098 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4488 TIME(PS) = 4.488 TEMP(K) = 298.80 PRESS = 0.0 Etot = 1.7621 EKtot = 1.7813 EPtot = -0.0192 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1105 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4489 TIME(PS) = 4.489 TEMP(K) = 312.43 PRESS = 0.0 Etot = 1.8441 EKtot = 1.8626 EPtot = -0.0185 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1112 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4490 TIME(PS) = 4.490 TEMP(K) = 346.01 PRESS = 0.0 Etot = 2.0450 EKtot = 2.0628 EPtot = -0.0178 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1120 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4491 TIME(PS) = 4.491 TEMP(K) = 379.77 PRESS = 0.0 Etot = 2.2470 EKtot = 2.2640 EPtot = -0.0170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1128 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4492 TIME(PS) = 4.492 TEMP(K) = 389.50 PRESS = 0.0 Etot = 2.3059 EKtot = 2.3220 EPtot = -0.0162 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1137 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4493 TIME(PS) = 4.493 TEMP(K) = 392.56 PRESS = 0.0 Etot = 2.3249 EKtot = 2.3403 EPtot = -0.0153 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1145 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4494 TIME(PS) = 4.494 TEMP(K) = 389.57 PRESS = 0.0 Etot = 2.3079 EKtot = 2.3225 EPtot = -0.0146 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1153 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4495 TIME(PS) = 4.495 TEMP(K) = 381.60 PRESS = 0.0 Etot = 2.2611 EKtot = 2.2750 EPtot = -0.0138 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1161 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4496 TIME(PS) = 4.496 TEMP(K) = 385.05 PRESS = 0.0 Etot = 2.2825 EKtot = 2.2955 EPtot = -0.0130 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1169 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4497 TIME(PS) = 4.497 TEMP(K) = 394.72 PRESS = 0.0 Etot = 2.3409 EKtot = 2.3531 EPtot = -0.0122 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1176 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4498 TIME(PS) = 4.498 TEMP(K) = 396.08 PRESS = 0.0 Etot = 2.3499 EKtot = 2.3613 EPtot = -0.0114 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1185 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4499 TIME(PS) = 4.499 TEMP(K) = 386.10 PRESS = 0.0 Etot = 2.2911 EKtot = 2.3018 EPtot = -0.0106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1192 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 4.500 TEMP(K) = 378.46 PRESS = 0.0 Etot = 2.2464 EKtot = 2.2562 EPtot = -0.0098 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1201 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4501 TIME(PS) = 4.501 TEMP(K) = 393.45 PRESS = 0.0 Etot = 2.3365 EKtot = 2.3456 EPtot = -0.0091 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1208 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4502 TIME(PS) = 4.502 TEMP(K) = 403.96 PRESS = 0.0 Etot = 2.4000 EKtot = 2.4083 EPtot = -0.0082 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1216 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4503 TIME(PS) = 4.503 TEMP(K) = 399.05 PRESS = 0.0 Etot = 2.3716 EKtot = 2.3790 EPtot = -0.0074 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1225 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4504 TIME(PS) = 4.504 TEMP(K) = 393.87 PRESS = 0.0 Etot = 2.3416 EKtot = 2.3481 EPtot = -0.0065 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1234 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4505 TIME(PS) = 4.505 TEMP(K) = 400.92 PRESS = 0.0 Etot = 2.3845 EKtot = 2.3901 EPtot = -0.0057 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1242 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4506 TIME(PS) = 4.506 TEMP(K) = 422.28 PRESS = 0.0 Etot = 2.5127 EKtot = 2.5175 EPtot = -0.0048 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1251 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4507 TIME(PS) = 4.507 TEMP(K) = 439.00 PRESS = 0.0 Etot = 2.6133 EKtot = 2.6172 EPtot = -0.0039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1260 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4508 TIME(PS) = 4.508 TEMP(K) = 453.80 PRESS = 0.0 Etot = 2.7025 EKtot = 2.7053 EPtot = -0.0029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1269 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4509 TIME(PS) = 4.509 TEMP(K) = 454.17 PRESS = 0.0 Etot = 2.7056 EKtot = 2.7075 EPtot = -0.0019 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1279 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4510 TIME(PS) = 4.510 TEMP(K) = 460.66 PRESS = 0.0 Etot = 2.7453 EKtot = 2.7462 EPtot = -0.0009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1289 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4511 TIME(PS) = 4.511 TEMP(K) = 470.63 PRESS = 0.0 Etot = 2.8058 EKtot = 2.8057 EPtot = 0.0001 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1299 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4512 TIME(PS) = 4.512 TEMP(K) = 454.20 PRESS = 0.0 Etot = 2.7089 EKtot = 2.7078 EPtot = 0.0011 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1309 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4513 TIME(PS) = 4.513 TEMP(K) = 446.05 PRESS = 0.0 Etot = 2.6613 EKtot = 2.6592 EPtot = 0.0021 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1318 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4514 TIME(PS) = 4.514 TEMP(K) = 447.67 PRESS = 0.0 Etot = 2.6719 EKtot = 2.6688 EPtot = 0.0031 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1328 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4515 TIME(PS) = 4.515 TEMP(K) = 445.77 PRESS = 0.0 Etot = 2.6616 EKtot = 2.6575 EPtot = 0.0041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1338 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4516 TIME(PS) = 4.516 TEMP(K) = 446.41 PRESS = 0.0 Etot = 2.6664 EKtot = 2.6613 EPtot = 0.0051 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1348 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4517 TIME(PS) = 4.517 TEMP(K) = 452.59 PRESS = 0.0 Etot = 2.7043 EKtot = 2.6982 EPtot = 0.0062 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1358 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4518 TIME(PS) = 4.518 TEMP(K) = 442.45 PRESS = 0.0 Etot = 2.6449 EKtot = 2.6377 EPtot = 0.0073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1369 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4519 TIME(PS) = 4.519 TEMP(K) = 421.64 PRESS = 0.0 Etot = 2.5220 EKtot = 2.5136 EPtot = 0.0084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1380 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4520 TIME(PS) = 4.520 TEMP(K) = 423.20 PRESS = 0.0 Etot = 2.5324 EKtot = 2.5230 EPtot = 0.0095 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1391 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4521 TIME(PS) = 4.521 TEMP(K) = 434.72 PRESS = 0.0 Etot = 2.6022 EKtot = 2.5916 EPtot = 0.0106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1402 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4522 TIME(PS) = 4.522 TEMP(K) = 447.56 PRESS = 0.0 Etot = 2.6799 EKtot = 2.6681 EPtot = 0.0117 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1414 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4523 TIME(PS) = 4.523 TEMP(K) = 466.90 PRESS = 0.0 Etot = 2.7964 EKtot = 2.7835 EPtot = 0.0129 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1425 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4524 TIME(PS) = 4.524 TEMP(K) = 492.41 PRESS = 0.0 Etot = 2.9497 EKtot = 2.9355 EPtot = 0.0142 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1438 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4525 TIME(PS) = 4.525 TEMP(K) = 503.66 PRESS = 0.0 Etot = 3.0180 EKtot = 3.0026 EPtot = 0.0154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1450 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4526 TIME(PS) = 4.526 TEMP(K) = 488.38 PRESS = 0.0 Etot = 2.9282 EKtot = 2.9115 EPtot = 0.0167 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1463 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4527 TIME(PS) = 4.527 TEMP(K) = 487.05 PRESS = 0.0 Etot = 2.9215 EKtot = 2.9036 EPtot = 0.0179 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1475 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4528 TIME(PS) = 4.528 TEMP(K) = 516.72 PRESS = 0.0 Etot = 3.0997 EKtot = 3.0805 EPtot = 0.0192 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1488 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4529 TIME(PS) = 4.529 TEMP(K) = 545.66 PRESS = 0.0 Etot = 3.2735 EKtot = 3.2530 EPtot = 0.0205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1501 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4530 TIME(PS) = 4.530 TEMP(K) = 571.93 PRESS = 0.0 Etot = 3.4316 EKtot = 3.4096 EPtot = 0.0220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1515 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4531 TIME(PS) = 4.531 TEMP(K) = 586.31 PRESS = 0.0 Etot = 3.5187 EKtot = 3.4953 EPtot = 0.0234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1529 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4532 TIME(PS) = 4.532 TEMP(K) = 579.87 PRESS = 0.0 Etot = 3.4818 EKtot = 3.4569 EPtot = 0.0249 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1544 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4533 TIME(PS) = 4.533 TEMP(K) = 561.30 PRESS = 0.0 Etot = 3.3726 EKtot = 3.3462 EPtot = 0.0264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1558 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4534 TIME(PS) = 4.534 TEMP(K) = 538.09 PRESS = 0.0 Etot = 3.2357 EKtot = 3.2079 EPtot = 0.0279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1573 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4535 TIME(PS) = 4.535 TEMP(K) = 533.22 PRESS = 0.0 Etot = 3.2081 EKtot = 3.1788 EPtot = 0.0293 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1587 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4536 TIME(PS) = 4.536 TEMP(K) = 532.16 PRESS = 0.0 Etot = 3.2032 EKtot = 3.1725 EPtot = 0.0308 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1602 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4537 TIME(PS) = 4.537 TEMP(K) = 522.05 PRESS = 0.0 Etot = 3.1445 EKtot = 3.1123 EPtot = 0.0322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1617 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4538 TIME(PS) = 4.538 TEMP(K) = 503.71 PRESS = 0.0 Etot = 3.0366 EKtot = 3.0029 EPtot = 0.0337 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1632 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4539 TIME(PS) = 4.539 TEMP(K) = 506.17 PRESS = 0.0 Etot = 3.0527 EKtot = 3.0176 EPtot = 0.0352 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1647 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4540 TIME(PS) = 4.540 TEMP(K) = 527.56 PRESS = 0.0 Etot = 3.1819 EKtot = 3.1451 EPtot = 0.0368 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1663 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4541 TIME(PS) = 4.541 TEMP(K) = 533.10 PRESS = 0.0 Etot = 3.2165 EKtot = 3.1781 EPtot = 0.0384 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1679 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4542 TIME(PS) = 4.542 TEMP(K) = 529.94 PRESS = 0.0 Etot = 3.1994 EKtot = 3.1593 EPtot = 0.0401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1697 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4543 TIME(PS) = 4.543 TEMP(K) = 539.38 PRESS = 0.0 Etot = 3.2574 EKtot = 3.2156 EPtot = 0.0419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1715 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4544 TIME(PS) = 4.544 TEMP(K) = 561.90 PRESS = 0.0 Etot = 3.3935 EKtot = 3.3498 EPtot = 0.0437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1733 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4545 TIME(PS) = 4.545 TEMP(K) = 574.16 PRESS = 0.0 Etot = 3.4685 EKtot = 3.4229 EPtot = 0.0456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1753 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4546 TIME(PS) = 4.546 TEMP(K) = 583.36 PRESS = 0.0 Etot = 3.5253 EKtot = 3.4778 EPtot = 0.0476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1773 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4547 TIME(PS) = 4.547 TEMP(K) = 618.56 PRESS = 0.0 Etot = 3.7371 EKtot = 3.6876 EPtot = 0.0495 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1793 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4548 TIME(PS) = 4.548 TEMP(K) = 653.92 PRESS = 0.0 Etot = 3.9500 EKtot = 3.8984 EPtot = 0.0516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1814 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4549 TIME(PS) = 4.549 TEMP(K) = 666.20 PRESS = 0.0 Etot = 4.0254 EKtot = 3.9716 EPtot = 0.0538 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1836 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4550 TIME(PS) = 4.550 TEMP(K) = 683.73 PRESS = 0.0 Etot = 4.1321 EKtot = 4.0761 EPtot = 0.0560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1858 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4551 TIME(PS) = 4.551 TEMP(K) = 719.79 PRESS = 0.0 Etot = 4.3494 EKtot = 4.2911 EPtot = 0.0584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1882 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4552 TIME(PS) = 4.552 TEMP(K) = 748.04 PRESS = 0.0 Etot = 4.5203 EKtot = 4.4595 EPtot = 0.0607 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1906 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4553 TIME(PS) = 4.553 TEMP(K) = 767.75 PRESS = 0.0 Etot = 4.6402 EKtot = 4.5770 EPtot = 0.0632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1930 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4554 TIME(PS) = 4.554 TEMP(K) = 779.85 PRESS = 0.0 Etot = 4.7148 EKtot = 4.6492 EPtot = 0.0657 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1955 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4555 TIME(PS) = 4.555 TEMP(K) = 794.53 PRESS = 0.0 Etot = 4.8049 EKtot = 4.7367 EPtot = 0.0682 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1981 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4556 TIME(PS) = 4.556 TEMP(K) = 803.14 PRESS = 0.0 Etot = 4.8588 EKtot = 4.7880 EPtot = 0.0709 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2007 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4557 TIME(PS) = 4.557 TEMP(K) = 802.01 PRESS = 0.0 Etot = 4.8548 EKtot = 4.7812 EPtot = 0.0735 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2034 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4558 TIME(PS) = 4.558 TEMP(K) = 808.45 PRESS = 0.0 Etot = 4.8958 EKtot = 4.8196 EPtot = 0.0762 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2060 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4559 TIME(PS) = 4.559 TEMP(K) = 814.02 PRESS = 0.0 Etot = 4.9317 EKtot = 4.8528 EPtot = 0.0788 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2087 EAMBER (non-restraint) = -0.1299 ------------------------------------------------------------------------------ NSTEP = 4560 TIME(PS) = 4.560 TEMP(K) = 825.82 PRESS = 0.0 Etot = 5.0047 EKtot = 4.9232 EPtot = 0.0815 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2113 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4561 TIME(PS) = 4.561 TEMP(K) = 825.02 PRESS = 0.0 Etot = 5.0026 EKtot = 4.9184 EPtot = 0.0842 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2140 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4562 TIME(PS) = 4.562 TEMP(K) = 828.18 PRESS = 0.0 Etot = 5.0241 EKtot = 4.9372 EPtot = 0.0869 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2167 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 4563 TIME(PS) = 4.563 TEMP(K) = 837.41 PRESS = 0.0 Etot = 5.0820 EKtot = 4.9923 EPtot = 0.0897 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2194 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4564 TIME(PS) = 4.564 TEMP(K) = 822.23 PRESS = 0.0 Etot = 4.9942 EKtot = 4.9018 EPtot = 0.0925 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2221 EAMBER (non-restraint) = -0.1297 ------------------------------------------------------------------------------ NSTEP = 4565 TIME(PS) = 4.565 TEMP(K) = 795.34 PRESS = 0.0 Etot = 4.8366 EKtot = 4.7415 EPtot = 0.0952 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2248 EAMBER (non-restraint) = -0.1296 ------------------------------------------------------------------------------ NSTEP = 4566 TIME(PS) = 4.566 TEMP(K) = 788.42 PRESS = 0.0 Etot = 4.7981 EKtot = 4.7002 EPtot = 0.0978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2274 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4567 TIME(PS) = 4.567 TEMP(K) = 813.60 PRESS = 0.0 Etot = 4.9508 EKtot = 4.8503 EPtot = 0.1005 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2299 EAMBER (non-restraint) = -0.1295 ------------------------------------------------------------------------------ NSTEP = 4568 TIME(PS) = 4.568 TEMP(K) = 841.43 PRESS = 0.0 Etot = 5.1194 EKtot = 5.0162 EPtot = 0.1031 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1294 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2325 EAMBER (non-restraint) = -0.1294 ------------------------------------------------------------------------------ NSTEP = 4569 TIME(PS) = 4.569 TEMP(K) = 840.67 PRESS = 0.0 Etot = 5.1176 EKtot = 5.0117 EPtot = 0.1059 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1293 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2352 EAMBER (non-restraint) = -0.1293 ------------------------------------------------------------------------------ NSTEP = 4570 TIME(PS) = 4.570 TEMP(K) = 829.71 PRESS = 0.0 Etot = 5.0549 EKtot = 4.9464 EPtot = 0.1086 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2378 EAMBER (non-restraint) = -0.1292 ------------------------------------------------------------------------------ NSTEP = 4571 TIME(PS) = 4.571 TEMP(K) = 841.86 PRESS = 0.0 Etot = 5.1301 EKtot = 5.0188 EPtot = 0.1113 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2404 EAMBER (non-restraint) = -0.1292 ------------------------------------------------------------------------------ NSTEP = 4572 TIME(PS) = 4.572 TEMP(K) = 838.88 PRESS = 0.0 Etot = 5.1151 EKtot = 5.0010 EPtot = 0.1141 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2432 EAMBER (non-restraint) = -0.1291 ------------------------------------------------------------------------------ NSTEP = 4573 TIME(PS) = 4.573 TEMP(K) = 822.81 PRESS = 0.0 Etot = 5.0222 EKtot = 4.9053 EPtot = 0.1169 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2460 EAMBER (non-restraint) = -0.1291 ------------------------------------------------------------------------------ NSTEP = 4574 TIME(PS) = 4.574 TEMP(K) = 836.28 PRESS = 0.0 Etot = 5.1053 EKtot = 4.9855 EPtot = 0.1197 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2488 EAMBER (non-restraint) = -0.1290 ------------------------------------------------------------------------------ NSTEP = 4575 TIME(PS) = 4.575 TEMP(K) = 844.85 PRESS = 0.0 Etot = 5.1593 EKtot = 5.0367 EPtot = 0.1227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2517 EAMBER (non-restraint) = -0.1290 ------------------------------------------------------------------------------ NSTEP = 4576 TIME(PS) = 4.576 TEMP(K) = 851.08 PRESS = 0.0 Etot = 5.1993 EKtot = 5.0738 EPtot = 0.1256 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2546 EAMBER (non-restraint) = -0.1290 ------------------------------------------------------------------------------ NSTEP = 4577 TIME(PS) = 4.577 TEMP(K) = 866.45 PRESS = 0.0 Etot = 5.2940 EKtot = 5.1654 EPtot = 0.1286 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2575 EAMBER (non-restraint) = -0.1290 ------------------------------------------------------------------------------ NSTEP = 4578 TIME(PS) = 4.578 TEMP(K) = 864.02 PRESS = 0.0 Etot = 5.2825 EKtot = 5.1509 EPtot = 0.1316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2605 EAMBER (non-restraint) = -0.1290 ------------------------------------------------------------------------------ NSTEP = 4579 TIME(PS) = 4.579 TEMP(K) = 861.15 PRESS = 0.0 Etot = 5.2684 EKtot = 5.1338 EPtot = 0.1346 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2635 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4580 TIME(PS) = 4.580 TEMP(K) = 869.96 PRESS = 0.0 Etot = 5.3239 EKtot = 5.1863 EPtot = 0.1376 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2665 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4581 TIME(PS) = 4.581 TEMP(K) = 850.32 PRESS = 0.0 Etot = 5.2098 EKtot = 5.0692 EPtot = 0.1406 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2695 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4582 TIME(PS) = 4.582 TEMP(K) = 837.22 PRESS = 0.0 Etot = 5.1346 EKtot = 4.9911 EPtot = 0.1435 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2724 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4583 TIME(PS) = 4.583 TEMP(K) = 853.05 PRESS = 0.0 Etot = 5.2321 EKtot = 5.0855 EPtot = 0.1465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2754 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4584 TIME(PS) = 4.584 TEMP(K) = 856.98 PRESS = 0.0 Etot = 5.2585 EKtot = 5.1089 EPtot = 0.1496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2785 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4585 TIME(PS) = 4.585 TEMP(K) = 869.26 PRESS = 0.0 Etot = 5.3349 EKtot = 5.1822 EPtot = 0.1527 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2816 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4586 TIME(PS) = 4.586 TEMP(K) = 901.33 PRESS = 0.0 Etot = 5.5291 EKtot = 5.3733 EPtot = 0.1558 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2847 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4587 TIME(PS) = 4.587 TEMP(K) = 935.50 PRESS = 0.0 Etot = 5.7361 EKtot = 5.5771 EPtot = 0.1590 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2880 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4588 TIME(PS) = 4.588 TEMP(K) = 965.58 PRESS = 0.0 Etot = 5.9188 EKtot = 5.7564 EPtot = 0.1624 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2913 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4589 TIME(PS) = 4.589 TEMP(K) = 961.80 PRESS = 0.0 Etot = 5.8996 EKtot = 5.7339 EPtot = 0.1658 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2947 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4590 TIME(PS) = 4.590 TEMP(K) = 926.67 PRESS = 0.0 Etot = 5.6935 EKtot = 5.5244 EPtot = 0.1691 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2980 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4591 TIME(PS) = 4.591 TEMP(K) = 900.08 PRESS = 0.0 Etot = 5.5383 EKtot = 5.3659 EPtot = 0.1724 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3013 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4592 TIME(PS) = 4.592 TEMP(K) = 907.33 PRESS = 0.0 Etot = 5.5848 EKtot = 5.4091 EPtot = 0.1757 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3046 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4593 TIME(PS) = 4.593 TEMP(K) = 920.07 PRESS = 0.0 Etot = 5.6642 EKtot = 5.4851 EPtot = 0.1791 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3080 EAMBER (non-restraint) = -0.1289 ------------------------------------------------------------------------------ NSTEP = 4594 TIME(PS) = 4.594 TEMP(K) = 928.61 PRESS = 0.0 Etot = 5.7185 EKtot = 5.5360 EPtot = 0.1825 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3114 EAMBER (non-restraint) = -0.1288 ------------------------------------------------------------------------------ NSTEP = 4595 TIME(PS) = 4.595 TEMP(K) = 936.05 PRESS = 0.0 Etot = 5.7663 EKtot = 5.5804 EPtot = 0.1860 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3148 EAMBER (non-restraint) = -0.1288 ------------------------------------------------------------------------------ NSTEP = 4596 TIME(PS) = 4.596 TEMP(K) = 960.90 PRESS = 0.0 Etot = 5.9179 EKtot = 5.7285 EPtot = 0.1895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3183 EAMBER (non-restraint) = -0.1288 ------------------------------------------------------------------------------ NSTEP = 4597 TIME(PS) = 4.597 TEMP(K) = 987.93 PRESS = 0.0 Etot = 6.0827 EKtot = 5.8896 EPtot = 0.1931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3219 EAMBER (non-restraint) = -0.1288 ------------------------------------------------------------------------------ NSTEP = 4598 TIME(PS) = 4.598 TEMP(K) = 974.58 PRESS = 0.0 Etot = 6.0067 EKtot = 5.8100 EPtot = 0.1967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1287 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3254 EAMBER (non-restraint) = -0.1287 ------------------------------------------------------------------------------ NSTEP = 4599 TIME(PS) = 4.599 TEMP(K) = 981.78 PRESS = 0.0 Etot = 6.0532 EKtot = 5.8530 EPtot = 0.2002 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1287 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3289 EAMBER (non-restraint) = -0.1287 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 4.600 TEMP(K) = 992.76 PRESS = 0.0 Etot = 6.1223 EKtot = 5.9184 EPtot = 0.2039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3325 EAMBER (non-restraint) = -0.1286 ------------------------------------------------------------------------------ NSTEP = 4601 TIME(PS) = 4.601 TEMP(K) = 981.84 PRESS = 0.0 Etot = 6.0608 EKtot = 5.8533 EPtot = 0.2075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3360 EAMBER (non-restraint) = -0.1286 ------------------------------------------------------------------------------ NSTEP = 4602 TIME(PS) = 4.602 TEMP(K) = 977.63 PRESS = 0.0 Etot = 6.0393 EKtot = 5.8282 EPtot = 0.2111 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3396 EAMBER (non-restraint) = -0.1285 ------------------------------------------------------------------------------ NSTEP = 4603 TIME(PS) = 4.603 TEMP(K) = 976.13 PRESS = 0.0 Etot = 6.0342 EKtot = 5.8193 EPtot = 0.2149 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3433 EAMBER (non-restraint) = -0.1285 ------------------------------------------------------------------------------ NSTEP = 4604 TIME(PS) = 4.604 TEMP(K) = 952.04 PRESS = 0.0 Etot = 5.8944 EKtot = 5.6756 EPtot = 0.2187 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3471 EAMBER (non-restraint) = -0.1284 ------------------------------------------------------------------------------ NSTEP = 4605 TIME(PS) = 4.605 TEMP(K) = 934.71 PRESS = 0.0 Etot = 5.7948 EKtot = 5.5723 EPtot = 0.2224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1283 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3508 EAMBER (non-restraint) = -0.1283 ------------------------------------------------------------------------------ NSTEP = 4606 TIME(PS) = 4.606 TEMP(K) = 965.34 PRESS = 0.0 Etot = 5.9811 EKtot = 5.7549 EPtot = 0.2262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1283 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3545 EAMBER (non-restraint) = -0.1283 ------------------------------------------------------------------------------ NSTEP = 4607 TIME(PS) = 4.607 TEMP(K) = 987.94 PRESS = 0.0 Etot = 6.1197 EKtot = 5.8897 EPtot = 0.2300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3583 EAMBER (non-restraint) = -0.1282 ------------------------------------------------------------------------------ NSTEP = 4608 TIME(PS) = 4.608 TEMP(K) = 987.90 PRESS = 0.0 Etot = 6.1233 EKtot = 5.8894 EPtot = 0.2339 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3621 EAMBER (non-restraint) = -0.1282 ------------------------------------------------------------------------------ NSTEP = 4609 TIME(PS) = 4.609 TEMP(K) = 1018.63 PRESS = 0.0 Etot = 6.3104 EKtot = 6.0727 EPtot = 0.2377 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3659 EAMBER (non-restraint) = -0.1281 ------------------------------------------------------------------------------ NSTEP = 4610 TIME(PS) = 4.610 TEMP(K) = 1028.01 PRESS = 0.0 Etot = 6.3703 EKtot = 6.1285 EPtot = 0.2417 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3698 EAMBER (non-restraint) = -0.1281 ------------------------------------------------------------------------------ NSTEP = 4611 TIME(PS) = 4.611 TEMP(K) = 1002.49 PRESS = 0.0 Etot = 6.2221 EKtot = 5.9764 EPtot = 0.2457 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3737 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 4612 TIME(PS) = 4.612 TEMP(K) = 990.49 PRESS = 0.0 Etot = 6.1546 EKtot = 5.9049 EPtot = 0.2497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3777 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 4613 TIME(PS) = 4.613 TEMP(K) = 1007.29 PRESS = 0.0 Etot = 6.2588 EKtot = 6.0050 EPtot = 0.2538 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3818 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 4614 TIME(PS) = 4.614 TEMP(K) = 1035.41 PRESS = 0.0 Etot = 6.4307 EKtot = 6.1727 EPtot = 0.2580 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3860 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 4615 TIME(PS) = 4.615 TEMP(K) = 1052.79 PRESS = 0.0 Etot = 6.5386 EKtot = 6.2763 EPtot = 0.2623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3903 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 4616 TIME(PS) = 4.616 TEMP(K) = 1051.88 PRESS = 0.0 Etot = 6.5376 EKtot = 6.2709 EPtot = 0.2667 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3947 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 4617 TIME(PS) = 4.617 TEMP(K) = 1044.25 PRESS = 0.0 Etot = 6.4965 EKtot = 6.2254 EPtot = 0.2712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3991 EAMBER (non-restraint) = -0.1280 ------------------------------------------------------------------------------ NSTEP = 4618 TIME(PS) = 4.618 TEMP(K) = 1049.83 PRESS = 0.0 Etot = 6.5342 EKtot = 6.2586 EPtot = 0.2756 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4035 EAMBER (non-restraint) = -0.1279 ------------------------------------------------------------------------------ NSTEP = 4619 TIME(PS) = 4.619 TEMP(K) = 1039.56 PRESS = 0.0 Etot = 6.4774 EKtot = 6.1974 EPtot = 0.2800 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4079 EAMBER (non-restraint) = -0.1279 ------------------------------------------------------------------------------ NSTEP = 4620 TIME(PS) = 4.620 TEMP(K) = 1065.41 PRESS = 0.0 Etot = 6.6360 EKtot = 6.3515 EPtot = 0.2845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4123 EAMBER (non-restraint) = -0.1279 ------------------------------------------------------------------------------ NSTEP = 4621 TIME(PS) = 4.621 TEMP(K) = 1121.25 PRESS = 0.0 Etot = 6.9737 EKtot = 6.6844 EPtot = 0.2892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4171 EAMBER (non-restraint) = -0.1279 ------------------------------------------------------------------------------ NSTEP = 4622 TIME(PS) = 4.622 TEMP(K) = 1139.44 PRESS = 0.0 Etot = 7.0869 EKtot = 6.7928 EPtot = 0.2941 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4219 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4623 TIME(PS) = 4.623 TEMP(K) = 1150.70 PRESS = 0.0 Etot = 7.1590 EKtot = 6.8600 EPtot = 0.2991 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4269 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4624 TIME(PS) = 4.624 TEMP(K) = 1181.79 PRESS = 0.0 Etot = 7.3495 EKtot = 7.0453 EPtot = 0.3041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4319 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4625 TIME(PS) = 4.625 TEMP(K) = 1208.59 PRESS = 0.0 Etot = 7.5144 EKtot = 7.2051 EPtot = 0.3093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4371 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4626 TIME(PS) = 4.626 TEMP(K) = 1200.51 PRESS = 0.0 Etot = 7.4714 EKtot = 7.1569 EPtot = 0.3145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4423 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4627 TIME(PS) = 4.627 TEMP(K) = 1204.52 PRESS = 0.0 Etot = 7.5006 EKtot = 7.1809 EPtot = 0.3197 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4475 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4628 TIME(PS) = 4.628 TEMP(K) = 1216.46 PRESS = 0.0 Etot = 7.5770 EKtot = 7.2520 EPtot = 0.3250 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4528 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4629 TIME(PS) = 4.629 TEMP(K) = 1209.12 PRESS = 0.0 Etot = 7.5385 EKtot = 7.2082 EPtot = 0.3303 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4580 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4630 TIME(PS) = 4.630 TEMP(K) = 1203.20 PRESS = 0.0 Etot = 7.5085 EKtot = 7.1730 EPtot = 0.3355 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4633 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4631 TIME(PS) = 4.631 TEMP(K) = 1196.89 PRESS = 0.0 Etot = 7.4761 EKtot = 7.1353 EPtot = 0.3408 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4685 EAMBER (non-restraint) = -0.1278 ------------------------------------------------------------------------------ NSTEP = 4632 TIME(PS) = 4.632 TEMP(K) = 1187.78 PRESS = 0.0 Etot = 7.4271 EKtot = 7.0810 EPtot = 0.3460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4738 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4633 TIME(PS) = 4.633 TEMP(K) = 1189.30 PRESS = 0.0 Etot = 7.4415 EKtot = 7.0901 EPtot = 0.3514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4791 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4634 TIME(PS) = 4.634 TEMP(K) = 1173.09 PRESS = 0.0 Etot = 7.3503 EKtot = 6.9935 EPtot = 0.3568 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4846 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4635 TIME(PS) = 4.635 TEMP(K) = 1155.11 PRESS = 0.0 Etot = 7.2484 EKtot = 6.8863 EPtot = 0.3621 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4898 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4636 TIME(PS) = 4.636 TEMP(K) = 1182.97 PRESS = 0.0 Etot = 7.4198 EKtot = 7.0524 EPtot = 0.3674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4951 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4637 TIME(PS) = 4.637 TEMP(K) = 1208.28 PRESS = 0.0 Etot = 7.5761 EKtot = 7.2033 EPtot = 0.3729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5006 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4638 TIME(PS) = 4.638 TEMP(K) = 1228.10 PRESS = 0.0 Etot = 7.6998 EKtot = 7.3214 EPtot = 0.3784 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5062 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4639 TIME(PS) = 4.639 TEMP(K) = 1241.88 PRESS = 0.0 Etot = 7.7876 EKtot = 7.4035 EPtot = 0.3841 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5118 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4640 TIME(PS) = 4.640 TEMP(K) = 1231.18 PRESS = 0.0 Etot = 7.7295 EKtot = 7.3398 EPtot = 0.3897 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5175 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4641 TIME(PS) = 4.641 TEMP(K) = 1227.62 PRESS = 0.0 Etot = 7.7140 EKtot = 7.3186 EPtot = 0.3955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5232 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4642 TIME(PS) = 4.642 TEMP(K) = 1203.34 PRESS = 0.0 Etot = 7.5750 EKtot = 7.1738 EPtot = 0.4012 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5289 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4643 TIME(PS) = 4.643 TEMP(K) = 1190.18 PRESS = 0.0 Etot = 7.5022 EKtot = 7.0953 EPtot = 0.4069 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5346 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4644 TIME(PS) = 4.644 TEMP(K) = 1205.50 PRESS = 0.0 Etot = 7.5994 EKtot = 7.1867 EPtot = 0.4127 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5404 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4645 TIME(PS) = 4.645 TEMP(K) = 1211.32 PRESS = 0.0 Etot = 7.6399 EKtot = 7.2214 EPtot = 0.4185 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5462 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4646 TIME(PS) = 4.646 TEMP(K) = 1230.65 PRESS = 0.0 Etot = 7.7611 EKtot = 7.3366 EPtot = 0.4244 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5521 EAMBER (non-restraint) = -0.1277 ------------------------------------------------------------------------------ NSTEP = 4647 TIME(PS) = 4.647 TEMP(K) = 1251.54 PRESS = 0.0 Etot = 7.8916 EKtot = 7.4611 EPtot = 0.4304 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5581 EAMBER (non-restraint) = -0.1276 ------------------------------------------------------------------------------ NSTEP = 4648 TIME(PS) = 4.648 TEMP(K) = 1263.81 PRESS = 0.0 Etot = 7.9708 EKtot = 7.5343 EPtot = 0.4364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5641 EAMBER (non-restraint) = -0.1276 ------------------------------------------------------------------------------ NSTEP = 4649 TIME(PS) = 4.649 TEMP(K) = 1257.27 PRESS = 0.0 Etot = 7.9378 EKtot = 7.4953 EPtot = 0.4425 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5701 EAMBER (non-restraint) = -0.1276 ------------------------------------------------------------------------------ NSTEP = 4650 TIME(PS) = 4.650 TEMP(K) = 1244.41 PRESS = 0.0 Etot = 7.8673 EKtot = 7.4186 EPtot = 0.4486 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5762 EAMBER (non-restraint) = -0.1276 ------------------------------------------------------------------------------ NSTEP = 4651 TIME(PS) = 4.651 TEMP(K) = 1254.11 PRESS = 0.0 Etot = 7.9312 EKtot = 7.4765 EPtot = 0.4547 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5822 EAMBER (non-restraint) = -0.1275 ------------------------------------------------------------------------------ NSTEP = 4652 TIME(PS) = 4.652 TEMP(K) = 1276.15 PRESS = 0.0 Etot = 8.0687 EKtot = 7.6078 EPtot = 0.4609 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5884 EAMBER (non-restraint) = -0.1275 ------------------------------------------------------------------------------ NSTEP = 4653 TIME(PS) = 4.653 TEMP(K) = 1279.71 PRESS = 0.0 Etot = 8.0961 EKtot = 7.6291 EPtot = 0.4671 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5945 EAMBER (non-restraint) = -0.1275 ------------------------------------------------------------------------------ NSTEP = 4654 TIME(PS) = 4.654 TEMP(K) = 1241.32 PRESS = 0.0 Etot = 7.8735 EKtot = 7.4002 EPtot = 0.4732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6006 EAMBER (non-restraint) = -0.1274 ------------------------------------------------------------------------------ NSTEP = 4655 TIME(PS) = 4.655 TEMP(K) = 1213.77 PRESS = 0.0 Etot = 7.7152 EKtot = 7.2360 EPtot = 0.4793 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6066 EAMBER (non-restraint) = -0.1273 ------------------------------------------------------------------------------ NSTEP = 4656 TIME(PS) = 4.656 TEMP(K) = 1231.31 PRESS = 0.0 Etot = 7.8259 EKtot = 7.3406 EPtot = 0.4853 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6126 EAMBER (non-restraint) = -0.1273 ------------------------------------------------------------------------------ NSTEP = 4657 TIME(PS) = 4.657 TEMP(K) = 1267.96 PRESS = 0.0 Etot = 8.0505 EKtot = 7.5590 EPtot = 0.4915 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6187 EAMBER (non-restraint) = -0.1272 ------------------------------------------------------------------------------ NSTEP = 4658 TIME(PS) = 4.658 TEMP(K) = 1269.92 PRESS = 0.0 Etot = 8.0685 EKtot = 7.5707 EPtot = 0.4977 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6249 EAMBER (non-restraint) = -0.1271 ------------------------------------------------------------------------------ NSTEP = 4659 TIME(PS) = 4.659 TEMP(K) = 1267.74 PRESS = 0.0 Etot = 8.0617 EKtot = 7.5577 EPtot = 0.5039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6310 EAMBER (non-restraint) = -0.1271 ------------------------------------------------------------------------------ NSTEP = 4660 TIME(PS) = 4.660 TEMP(K) = 1281.56 PRESS = 0.0 Etot = 8.1504 EKtot = 7.6401 EPtot = 0.5103 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6372 EAMBER (non-restraint) = -0.1270 ------------------------------------------------------------------------------ NSTEP = 4661 TIME(PS) = 4.661 TEMP(K) = 1285.05 PRESS = 0.0 Etot = 8.1775 EKtot = 7.6609 EPtot = 0.5166 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6435 EAMBER (non-restraint) = -0.1269 ------------------------------------------------------------------------------ NSTEP = 4662 TIME(PS) = 4.662 TEMP(K) = 1294.57 PRESS = 0.0 Etot = 8.2407 EKtot = 7.7177 EPtot = 0.5230 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1268 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6498 EAMBER (non-restraint) = -0.1268 ------------------------------------------------------------------------------ NSTEP = 4663 TIME(PS) = 4.663 TEMP(K) = 1303.65 PRESS = 0.0 Etot = 8.3014 EKtot = 7.7718 EPtot = 0.5295 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1267 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6562 EAMBER (non-restraint) = -0.1267 ------------------------------------------------------------------------------ NSTEP = 4664 TIME(PS) = 4.664 TEMP(K) = 1297.43 PRESS = 0.0 Etot = 8.2708 EKtot = 7.7347 EPtot = 0.5361 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1266 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6627 EAMBER (non-restraint) = -0.1266 ------------------------------------------------------------------------------ NSTEP = 4665 TIME(PS) = 4.665 TEMP(K) = 1284.82 PRESS = 0.0 Etot = 8.2021 EKtot = 7.6595 EPtot = 0.5426 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1265 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6691 EAMBER (non-restraint) = -0.1265 ------------------------------------------------------------------------------ NSTEP = 4666 TIME(PS) = 4.666 TEMP(K) = 1290.87 PRESS = 0.0 Etot = 8.2446 EKtot = 7.6956 EPtot = 0.5490 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1264 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6755 EAMBER (non-restraint) = -0.1264 ------------------------------------------------------------------------------ NSTEP = 4667 TIME(PS) = 4.667 TEMP(K) = 1294.88 PRESS = 0.0 Etot = 8.2751 EKtot = 7.7195 EPtot = 0.5556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1264 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6820 EAMBER (non-restraint) = -0.1264 ------------------------------------------------------------------------------ NSTEP = 4668 TIME(PS) = 4.668 TEMP(K) = 1286.44 PRESS = 0.0 Etot = 8.2313 EKtot = 7.6692 EPtot = 0.5621 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1262 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6884 EAMBER (non-restraint) = -0.1262 ------------------------------------------------------------------------------ NSTEP = 4669 TIME(PS) = 4.669 TEMP(K) = 1256.68 PRESS = 0.0 Etot = 8.0604 EKtot = 7.4918 EPtot = 0.5686 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1261 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6947 EAMBER (non-restraint) = -0.1261 ------------------------------------------------------------------------------ NSTEP = 4670 TIME(PS) = 4.670 TEMP(K) = 1228.29 PRESS = 0.0 Etot = 7.8975 EKtot = 7.3225 EPtot = 0.5750 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1260 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7010 EAMBER (non-restraint) = -0.1260 ------------------------------------------------------------------------------ NSTEP = 4671 TIME(PS) = 4.671 TEMP(K) = 1207.10 PRESS = 0.0 Etot = 7.7776 EKtot = 7.1962 EPtot = 0.5813 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1259 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7073 EAMBER (non-restraint) = -0.1259 ------------------------------------------------------------------------------ NSTEP = 4672 TIME(PS) = 4.672 TEMP(K) = 1191.49 PRESS = 0.0 Etot = 7.6908 EKtot = 7.1031 EPtot = 0.5876 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1258 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7135 EAMBER (non-restraint) = -0.1258 ------------------------------------------------------------------------------ NSTEP = 4673 TIME(PS) = 4.673 TEMP(K) = 1196.38 PRESS = 0.0 Etot = 7.7262 EKtot = 7.1323 EPtot = 0.5939 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7197 EAMBER (non-restraint) = -0.1257 ------------------------------------------------------------------------------ NSTEP = 4674 TIME(PS) = 4.674 TEMP(K) = 1246.15 PRESS = 0.0 Etot = 8.0293 EKtot = 7.4290 EPtot = 0.6003 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7259 EAMBER (non-restraint) = -0.1257 ------------------------------------------------------------------------------ NSTEP = 4675 TIME(PS) = 4.675 TEMP(K) = 1292.70 PRESS = 0.0 Etot = 8.3135 EKtot = 7.7065 EPtot = 0.6070 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1256 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7325 EAMBER (non-restraint) = -0.1256 ------------------------------------------------------------------------------ NSTEP = 4676 TIME(PS) = 4.676 TEMP(K) = 1275.15 PRESS = 0.0 Etot = 8.2156 EKtot = 7.6019 EPtot = 0.6137 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1255 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7391 EAMBER (non-restraint) = -0.1255 ------------------------------------------------------------------------------ NSTEP = 4677 TIME(PS) = 4.677 TEMP(K) = 1236.77 PRESS = 0.0 Etot = 7.9934 EKtot = 7.3731 EPtot = 0.6203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1254 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7457 EAMBER (non-restraint) = -0.1254 ------------------------------------------------------------------------------ NSTEP = 4678 TIME(PS) = 4.678 TEMP(K) = 1243.24 PRESS = 0.0 Etot = 8.0385 EKtot = 7.4117 EPtot = 0.6268 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1253 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7521 EAMBER (non-restraint) = -0.1253 ------------------------------------------------------------------------------ NSTEP = 4679 TIME(PS) = 4.679 TEMP(K) = 1277.05 PRESS = 0.0 Etot = 8.2467 EKtot = 7.6132 EPtot = 0.6335 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1252 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7586 EAMBER (non-restraint) = -0.1252 ------------------------------------------------------------------------------ NSTEP = 4680 TIME(PS) = 4.680 TEMP(K) = 1279.62 PRESS = 0.0 Etot = 8.2689 EKtot = 7.6285 EPtot = 0.6403 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1251 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7654 EAMBER (non-restraint) = -0.1251 ------------------------------------------------------------------------------ NSTEP = 4681 TIME(PS) = 4.681 TEMP(K) = 1282.34 PRESS = 0.0 Etot = 8.2921 EKtot = 7.6448 EPtot = 0.6473 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7723 EAMBER (non-restraint) = -0.1250 ------------------------------------------------------------------------------ NSTEP = 4682 TIME(PS) = 4.682 TEMP(K) = 1288.88 PRESS = 0.0 Etot = 8.3382 EKtot = 7.6838 EPtot = 0.6545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1249 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7794 EAMBER (non-restraint) = -0.1249 ------------------------------------------------------------------------------ NSTEP = 4683 TIME(PS) = 4.683 TEMP(K) = 1271.44 PRESS = 0.0 Etot = 8.2415 EKtot = 7.5798 EPtot = 0.6617 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1249 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7866 EAMBER (non-restraint) = -0.1249 ------------------------------------------------------------------------------ NSTEP = 4684 TIME(PS) = 4.684 TEMP(K) = 1257.88 PRESS = 0.0 Etot = 8.1677 EKtot = 7.4990 EPtot = 0.6688 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7936 EAMBER (non-restraint) = -0.1248 ------------------------------------------------------------------------------ NSTEP = 4685 TIME(PS) = 4.685 TEMP(K) = 1251.41 PRESS = 0.0 Etot = 8.1363 EKtot = 7.4604 EPtot = 0.6759 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8006 EAMBER (non-restraint) = -0.1247 ------------------------------------------------------------------------------ NSTEP = 4686 TIME(PS) = 4.686 TEMP(K) = 1239.66 PRESS = 0.0 Etot = 8.0733 EKtot = 7.3903 EPtot = 0.6830 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8076 EAMBER (non-restraint) = -0.1247 ------------------------------------------------------------------------------ NSTEP = 4687 TIME(PS) = 4.687 TEMP(K) = 1248.46 PRESS = 0.0 Etot = 8.1328 EKtot = 7.4428 EPtot = 0.6901 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1246 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8146 EAMBER (non-restraint) = -0.1246 ------------------------------------------------------------------------------ NSTEP = 4688 TIME(PS) = 4.688 TEMP(K) = 1257.67 PRESS = 0.0 Etot = 8.1949 EKtot = 7.4977 EPtot = 0.6972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1245 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8217 EAMBER (non-restraint) = -0.1245 ------------------------------------------------------------------------------ NSTEP = 4689 TIME(PS) = 4.689 TEMP(K) = 1238.43 PRESS = 0.0 Etot = 8.0875 EKtot = 7.3830 EPtot = 0.7045 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1244 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8289 EAMBER (non-restraint) = -0.1244 ------------------------------------------------------------------------------ NSTEP = 4690 TIME(PS) = 4.690 TEMP(K) = 1235.51 PRESS = 0.0 Etot = 8.0773 EKtot = 7.3656 EPtot = 0.7117 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1244 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8361 EAMBER (non-restraint) = -0.1244 ------------------------------------------------------------------------------ NSTEP = 4691 TIME(PS) = 4.691 TEMP(K) = 1263.37 PRESS = 0.0 Etot = 8.2506 EKtot = 7.5317 EPtot = 0.7189 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1243 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8432 EAMBER (non-restraint) = -0.1243 ------------------------------------------------------------------------------ NSTEP = 4692 TIME(PS) = 4.692 TEMP(K) = 1238.85 PRESS = 0.0 Etot = 8.1118 EKtot = 7.3855 EPtot = 0.7263 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1242 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8505 EAMBER (non-restraint) = -0.1242 ------------------------------------------------------------------------------ NSTEP = 4693 TIME(PS) = 4.693 TEMP(K) = 1214.73 PRESS = 0.0 Etot = 7.9752 EKtot = 7.2417 EPtot = 0.7334 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1241 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8576 EAMBER (non-restraint) = -0.1241 ------------------------------------------------------------------------------ NSTEP = 4694 TIME(PS) = 4.694 TEMP(K) = 1254.15 PRESS = 0.0 Etot = 8.2175 EKtot = 7.4767 EPtot = 0.7407 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1240 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8648 EAMBER (non-restraint) = -0.1240 ------------------------------------------------------------------------------ NSTEP = 4695 TIME(PS) = 4.695 TEMP(K) = 1275.05 PRESS = 0.0 Etot = 8.3495 EKtot = 7.6013 EPtot = 0.7482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8721 EAMBER (non-restraint) = -0.1239 ------------------------------------------------------------------------------ NSTEP = 4696 TIME(PS) = 4.696 TEMP(K) = 1274.64 PRESS = 0.0 Etot = 8.3545 EKtot = 7.5988 EPtot = 0.7557 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8795 EAMBER (non-restraint) = -0.1238 ------------------------------------------------------------------------------ NSTEP = 4697 TIME(PS) = 4.697 TEMP(K) = 1267.80 PRESS = 0.0 Etot = 8.3214 EKtot = 7.5581 EPtot = 0.7633 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8870 EAMBER (non-restraint) = -0.1237 ------------------------------------------------------------------------------ NSTEP = 4698 TIME(PS) = 4.698 TEMP(K) = 1248.61 PRESS = 0.0 Etot = 8.2145 EKtot = 7.4437 EPtot = 0.7708 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8945 EAMBER (non-restraint) = -0.1236 ------------------------------------------------------------------------------ NSTEP = 4699 TIME(PS) = 4.699 TEMP(K) = 1239.93 PRESS = 0.0 Etot = 8.1704 EKtot = 7.3920 EPtot = 0.7784 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9020 EAMBER (non-restraint) = -0.1236 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 4.700 TEMP(K) = 1214.90 PRESS = 0.0 Etot = 8.0287 EKtot = 7.2427 EPtot = 0.7860 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9095 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 4701 TIME(PS) = 4.701 TEMP(K) = 1183.73 PRESS = 0.0 Etot = 7.8504 EKtot = 7.0569 EPtot = 0.7935 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9169 EAMBER (non-restraint) = -0.1234 ------------------------------------------------------------------------------ NSTEP = 4702 TIME(PS) = 4.702 TEMP(K) = 1183.66 PRESS = 0.0 Etot = 7.8574 EKtot = 7.0565 EPtot = 0.8009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9242 EAMBER (non-restraint) = -0.1233 ------------------------------------------------------------------------------ NSTEP = 4703 TIME(PS) = 4.703 TEMP(K) = 1189.40 PRESS = 0.0 Etot = 7.8991 EKtot = 7.0907 EPtot = 0.8085 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9317 EAMBER (non-restraint) = -0.1233 ------------------------------------------------------------------------------ NSTEP = 4704 TIME(PS) = 4.704 TEMP(K) = 1160.83 PRESS = 0.0 Etot = 7.7364 EKtot = 6.9204 EPtot = 0.8161 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9393 EAMBER (non-restraint) = -0.1232 ------------------------------------------------------------------------------ NSTEP = 4705 TIME(PS) = 4.705 TEMP(K) = 1156.93 PRESS = 0.0 Etot = 7.7206 EKtot = 6.8971 EPtot = 0.8235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9467 EAMBER (non-restraint) = -0.1232 ------------------------------------------------------------------------------ NSTEP = 4706 TIME(PS) = 4.706 TEMP(K) = 1184.14 PRESS = 0.0 Etot = 7.8904 EKtot = 7.0593 EPtot = 0.8311 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9542 EAMBER (non-restraint) = -0.1231 ------------------------------------------------------------------------------ NSTEP = 4707 TIME(PS) = 4.707 TEMP(K) = 1178.46 PRESS = 0.0 Etot = 7.8643 EKtot = 7.0255 EPtot = 0.8388 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9619 EAMBER (non-restraint) = -0.1231 ------------------------------------------------------------------------------ NSTEP = 4708 TIME(PS) = 4.708 TEMP(K) = 1178.16 PRESS = 0.0 Etot = 7.8701 EKtot = 7.0237 EPtot = 0.8465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1230 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9695 EAMBER (non-restraint) = -0.1230 ------------------------------------------------------------------------------ NSTEP = 4709 TIME(PS) = 4.709 TEMP(K) = 1161.75 PRESS = 0.0 Etot = 7.7800 EKtot = 6.9258 EPtot = 0.8542 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9771 EAMBER (non-restraint) = -0.1229 ------------------------------------------------------------------------------ NSTEP = 4710 TIME(PS) = 4.710 TEMP(K) = 1144.39 PRESS = 0.0 Etot = 7.6840 EKtot = 6.8224 EPtot = 0.8617 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9845 EAMBER (non-restraint) = -0.1228 ------------------------------------------------------------------------------ NSTEP = 4711 TIME(PS) = 4.711 TEMP(K) = 1158.62 PRESS = 0.0 Etot = 7.7765 EKtot = 6.9072 EPtot = 0.8693 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1227 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9921 EAMBER (non-restraint) = -0.1227 ------------------------------------------------------------------------------ NSTEP = 4712 TIME(PS) = 4.712 TEMP(K) = 1150.39 PRESS = 0.0 Etot = 7.7352 EKtot = 6.8581 EPtot = 0.8771 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1226 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9997 EAMBER (non-restraint) = -0.1226 ------------------------------------------------------------------------------ NSTEP = 4713 TIME(PS) = 4.713 TEMP(K) = 1128.90 PRESS = 0.0 Etot = 7.6148 EKtot = 6.7300 EPtot = 0.8848 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1226 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0074 EAMBER (non-restraint) = -0.1226 ------------------------------------------------------------------------------ NSTEP = 4714 TIME(PS) = 4.714 TEMP(K) = 1137.01 PRESS = 0.0 Etot = 7.6709 EKtot = 6.7784 EPtot = 0.8925 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0150 EAMBER (non-restraint) = -0.1225 ------------------------------------------------------------------------------ NSTEP = 4715 TIME(PS) = 4.715 TEMP(K) = 1142.33 PRESS = 0.0 Etot = 7.7105 EKtot = 6.8101 EPtot = 0.9004 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1224 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0229 EAMBER (non-restraint) = -0.1224 ------------------------------------------------------------------------------ NSTEP = 4716 TIME(PS) = 4.716 TEMP(K) = 1124.49 PRESS = 0.0 Etot = 7.6120 EKtot = 6.7037 EPtot = 0.9083 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1224 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0306 EAMBER (non-restraint) = -0.1224 ------------------------------------------------------------------------------ NSTEP = 4717 TIME(PS) = 4.717 TEMP(K) = 1097.73 PRESS = 0.0 Etot = 7.4602 EKtot = 6.5442 EPtot = 0.9160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1223 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0384 EAMBER (non-restraint) = -0.1223 ------------------------------------------------------------------------------ NSTEP = 4718 TIME(PS) = 4.718 TEMP(K) = 1073.91 PRESS = 0.0 Etot = 7.3258 EKtot = 6.4022 EPtot = 0.9236 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1223 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0459 EAMBER (non-restraint) = -0.1223 ------------------------------------------------------------------------------ NSTEP = 4719 TIME(PS) = 4.719 TEMP(K) = 1051.42 PRESS = 0.0 Etot = 7.1992 EKtot = 6.2681 EPtot = 0.9311 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0533 EAMBER (non-restraint) = -0.1222 ------------------------------------------------------------------------------ NSTEP = 4720 TIME(PS) = 4.720 TEMP(K) = 1045.05 PRESS = 0.0 Etot = 7.1686 EKtot = 6.2301 EPtot = 0.9385 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0607 EAMBER (non-restraint) = -0.1222 ------------------------------------------------------------------------------ NSTEP = 4721 TIME(PS) = 4.721 TEMP(K) = 1056.25 PRESS = 0.0 Etot = 7.2428 EKtot = 6.2969 EPtot = 0.9459 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0681 EAMBER (non-restraint) = -0.1222 ------------------------------------------------------------------------------ NSTEP = 4722 TIME(PS) = 4.722 TEMP(K) = 1074.95 PRESS = 0.0 Etot = 7.3617 EKtot = 6.4084 EPtot = 0.9533 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1221 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0755 EAMBER (non-restraint) = -0.1221 ------------------------------------------------------------------------------ NSTEP = 4723 TIME(PS) = 4.723 TEMP(K) = 1094.69 PRESS = 0.0 Etot = 7.4871 EKtot = 6.5261 EPtot = 0.9610 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1221 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0831 EAMBER (non-restraint) = -0.1221 ------------------------------------------------------------------------------ NSTEP = 4724 TIME(PS) = 4.724 TEMP(K) = 1077.45 PRESS = 0.0 Etot = 7.3920 EKtot = 6.4233 EPtot = 0.9687 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0908 EAMBER (non-restraint) = -0.1220 ------------------------------------------------------------------------------ NSTEP = 4725 TIME(PS) = 4.725 TEMP(K) = 1073.03 PRESS = 0.0 Etot = 7.3733 EKtot = 6.3969 EPtot = 0.9763 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0984 EAMBER (non-restraint) = -0.1220 ------------------------------------------------------------------------------ NSTEP = 4726 TIME(PS) = 4.726 TEMP(K) = 1095.86 PRESS = 0.0 Etot = 7.5172 EKtot = 6.5330 EPtot = 0.9842 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1061 EAMBER (non-restraint) = -0.1220 ------------------------------------------------------------------------------ NSTEP = 4727 TIME(PS) = 4.727 TEMP(K) = 1085.20 PRESS = 0.0 Etot = 7.4616 EKtot = 6.4695 EPtot = 0.9921 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1141 EAMBER (non-restraint) = -0.1220 ------------------------------------------------------------------------------ NSTEP = 4728 TIME(PS) = 4.728 TEMP(K) = 1067.43 PRESS = 0.0 Etot = 7.3636 EKtot = 6.3635 EPtot = 1.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1219 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4729 TIME(PS) = 4.729 TEMP(K) = 1068.62 PRESS = 0.0 Etot = 7.3786 EKtot = 6.3706 EPtot = 1.0079 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1298 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4730 TIME(PS) = 4.730 TEMP(K) = 1081.18 PRESS = 0.0 Etot = 7.4615 EKtot = 6.4455 EPtot = 1.0160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1379 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4731 TIME(PS) = 4.731 TEMP(K) = 1090.40 PRESS = 0.0 Etot = 7.5247 EKtot = 6.5005 EPtot = 1.0242 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1460 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4732 TIME(PS) = 4.732 TEMP(K) = 1108.24 PRESS = 0.0 Etot = 7.6392 EKtot = 6.6069 EPtot = 1.0324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1542 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4733 TIME(PS) = 4.733 TEMP(K) = 1122.59 PRESS = 0.0 Etot = 7.7332 EKtot = 6.6924 EPtot = 1.0408 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1627 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4734 TIME(PS) = 4.734 TEMP(K) = 1109.30 PRESS = 0.0 Etot = 7.6624 EKtot = 6.6131 EPtot = 1.0493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1712 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4735 TIME(PS) = 4.735 TEMP(K) = 1113.86 PRESS = 0.0 Etot = 7.6981 EKtot = 6.6403 EPtot = 1.0578 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1797 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4736 TIME(PS) = 4.736 TEMP(K) = 1145.49 PRESS = 0.0 Etot = 7.8953 EKtot = 6.8290 EPtot = 1.0663 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1882 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4737 TIME(PS) = 4.737 TEMP(K) = 1162.84 PRESS = 0.0 Etot = 8.0074 EKtot = 6.9324 EPtot = 1.0751 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1969 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4738 TIME(PS) = 4.738 TEMP(K) = 1164.97 PRESS = 0.0 Etot = 8.0288 EKtot = 6.9451 EPtot = 1.0838 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2056 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4739 TIME(PS) = 4.739 TEMP(K) = 1169.15 PRESS = 0.0 Etot = 8.0625 EKtot = 6.9700 EPtot = 1.0926 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2144 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4740 TIME(PS) = 4.740 TEMP(K) = 1157.84 PRESS = 0.0 Etot = 8.0039 EKtot = 6.9026 EPtot = 1.1014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2233 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4741 TIME(PS) = 4.741 TEMP(K) = 1147.51 PRESS = 0.0 Etot = 7.9511 EKtot = 6.8410 EPtot = 1.1102 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2321 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4742 TIME(PS) = 4.742 TEMP(K) = 1150.84 PRESS = 0.0 Etot = 7.9798 EKtot = 6.8608 EPtot = 1.1190 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2409 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4743 TIME(PS) = 4.743 TEMP(K) = 1138.61 PRESS = 0.0 Etot = 7.9158 EKtot = 6.7879 EPtot = 1.1279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2498 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4744 TIME(PS) = 4.744 TEMP(K) = 1138.19 PRESS = 0.0 Etot = 7.9222 EKtot = 6.7854 EPtot = 1.1368 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2587 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4745 TIME(PS) = 4.745 TEMP(K) = 1148.15 PRESS = 0.0 Etot = 7.9906 EKtot = 6.8448 EPtot = 1.1458 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2678 EAMBER (non-restraint) = -0.1220 ------------------------------------------------------------------------------ NSTEP = 4746 TIME(PS) = 4.746 TEMP(K) = 1157.53 PRESS = 0.0 Etot = 8.0554 EKtot = 6.9007 EPtot = 1.1548 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2768 EAMBER (non-restraint) = -0.1220 ------------------------------------------------------------------------------ NSTEP = 4747 TIME(PS) = 4.747 TEMP(K) = 1144.34 PRESS = 0.0 Etot = 7.9859 EKtot = 6.8221 EPtot = 1.1638 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2858 EAMBER (non-restraint) = -0.1220 ------------------------------------------------------------------------------ NSTEP = 4748 TIME(PS) = 4.748 TEMP(K) = 1107.91 PRESS = 0.0 Etot = 7.7777 EKtot = 6.6049 EPtot = 1.1728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2948 EAMBER (non-restraint) = -0.1220 ------------------------------------------------------------------------------ NSTEP = 4749 TIME(PS) = 4.749 TEMP(K) = 1113.02 PRESS = 0.0 Etot = 7.8171 EKtot = 6.6354 EPtot = 1.1817 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3038 EAMBER (non-restraint) = -0.1220 ------------------------------------------------------------------------------ NSTEP = 4750 TIME(PS) = 4.750 TEMP(K) = 1110.01 PRESS = 0.0 Etot = 7.8081 EKtot = 6.6174 EPtot = 1.1907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3128 EAMBER (non-restraint) = -0.1220 ------------------------------------------------------------------------------ NSTEP = 4751 TIME(PS) = 4.751 TEMP(K) = 1073.77 PRESS = 0.0 Etot = 7.6010 EKtot = 6.4013 EPtot = 1.1996 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1221 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3217 EAMBER (non-restraint) = -0.1221 ------------------------------------------------------------------------------ NSTEP = 4752 TIME(PS) = 4.752 TEMP(K) = 1070.70 PRESS = 0.0 Etot = 7.5915 EKtot = 6.3831 EPtot = 1.2085 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1221 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3305 EAMBER (non-restraint) = -0.1221 ------------------------------------------------------------------------------ NSTEP = 4753 TIME(PS) = 4.753 TEMP(K) = 1075.93 PRESS = 0.0 Etot = 7.6316 EKtot = 6.4143 EPtot = 1.2173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1221 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3394 EAMBER (non-restraint) = -0.1221 ------------------------------------------------------------------------------ NSTEP = 4754 TIME(PS) = 4.754 TEMP(K) = 1056.70 PRESS = 0.0 Etot = 7.5258 EKtot = 6.2996 EPtot = 1.2261 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1221 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3483 EAMBER (non-restraint) = -0.1221 ------------------------------------------------------------------------------ NSTEP = 4755 TIME(PS) = 4.755 TEMP(K) = 1048.43 PRESS = 0.0 Etot = 7.4853 EKtot = 6.2503 EPtot = 1.2350 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3572 EAMBER (non-restraint) = -0.1222 ------------------------------------------------------------------------------ NSTEP = 4756 TIME(PS) = 4.756 TEMP(K) = 1057.61 PRESS = 0.0 Etot = 7.5489 EKtot = 6.3050 EPtot = 1.2439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3661 EAMBER (non-restraint) = -0.1222 ------------------------------------------------------------------------------ NSTEP = 4757 TIME(PS) = 4.757 TEMP(K) = 1062.23 PRESS = 0.0 Etot = 7.5855 EKtot = 6.3325 EPtot = 1.2529 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3752 EAMBER (non-restraint) = -0.1222 ------------------------------------------------------------------------------ NSTEP = 4758 TIME(PS) = 4.758 TEMP(K) = 1020.91 PRESS = 0.0 Etot = 7.3480 EKtot = 6.0862 EPtot = 1.2618 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1223 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3841 EAMBER (non-restraint) = -0.1223 ------------------------------------------------------------------------------ NSTEP = 4759 TIME(PS) = 4.759 TEMP(K) = 950.80 PRESS = 0.0 Etot = 6.9387 EKtot = 5.6682 EPtot = 1.2705 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1223 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3928 EAMBER (non-restraint) = -0.1223 ------------------------------------------------------------------------------ NSTEP = 4760 TIME(PS) = 4.760 TEMP(K) = 901.95 PRESS = 0.0 Etot = 6.6559 EKtot = 5.3771 EPtot = 1.2788 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1223 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4012 EAMBER (non-restraint) = -0.1223 ------------------------------------------------------------------------------ NSTEP = 4761 TIME(PS) = 4.761 TEMP(K) = 887.85 PRESS = 0.0 Etot = 6.5801 EKtot = 5.2930 EPtot = 1.2871 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1224 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4095 EAMBER (non-restraint) = -0.1224 ------------------------------------------------------------------------------ NSTEP = 4762 TIME(PS) = 4.762 TEMP(K) = 882.11 PRESS = 0.0 Etot = 6.5541 EKtot = 5.2588 EPtot = 1.2954 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1224 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4178 EAMBER (non-restraint) = -0.1224 ------------------------------------------------------------------------------ NSTEP = 4763 TIME(PS) = 4.763 TEMP(K) = 885.81 PRESS = 0.0 Etot = 6.5844 EKtot = 5.2808 EPtot = 1.3036 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1224 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4260 EAMBER (non-restraint) = -0.1224 ------------------------------------------------------------------------------ NSTEP = 4764 TIME(PS) = 4.764 TEMP(K) = 917.04 PRESS = 0.0 Etot = 6.7788 EKtot = 5.4670 EPtot = 1.3118 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1224 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4342 EAMBER (non-restraint) = -0.1224 ------------------------------------------------------------------------------ NSTEP = 4765 TIME(PS) = 4.765 TEMP(K) = 948.12 PRESS = 0.0 Etot = 6.9725 EKtot = 5.6523 EPtot = 1.3202 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4427 EAMBER (non-restraint) = -0.1225 ------------------------------------------------------------------------------ NSTEP = 4766 TIME(PS) = 4.766 TEMP(K) = 962.49 PRESS = 0.0 Etot = 7.0667 EKtot = 5.7380 EPtot = 1.3287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4513 EAMBER (non-restraint) = -0.1225 ------------------------------------------------------------------------------ NSTEP = 4767 TIME(PS) = 4.767 TEMP(K) = 992.78 PRESS = 0.0 Etot = 7.2560 EKtot = 5.9185 EPtot = 1.3374 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1226 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4600 EAMBER (non-restraint) = -0.1226 ------------------------------------------------------------------------------ NSTEP = 4768 TIME(PS) = 4.768 TEMP(K) = 996.05 PRESS = 0.0 Etot = 7.2845 EKtot = 5.9380 EPtot = 1.3465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1227 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4692 EAMBER (non-restraint) = -0.1227 ------------------------------------------------------------------------------ NSTEP = 4769 TIME(PS) = 4.769 TEMP(K) = 968.39 PRESS = 0.0 Etot = 7.1284 EKtot = 5.7731 EPtot = 1.3553 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4781 EAMBER (non-restraint) = -0.1228 ------------------------------------------------------------------------------ NSTEP = 4770 TIME(PS) = 4.770 TEMP(K) = 967.13 PRESS = 0.0 Etot = 7.1298 EKtot = 5.7656 EPtot = 1.3641 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4869 EAMBER (non-restraint) = -0.1228 ------------------------------------------------------------------------------ NSTEP = 4771 TIME(PS) = 4.771 TEMP(K) = 968.31 PRESS = 0.0 Etot = 7.1456 EKtot = 5.7726 EPtot = 1.3730 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4959 EAMBER (non-restraint) = -0.1229 ------------------------------------------------------------------------------ NSTEP = 4772 TIME(PS) = 4.772 TEMP(K) = 965.86 PRESS = 0.0 Etot = 7.1399 EKtot = 5.7580 EPtot = 1.3819 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5048 EAMBER (non-restraint) = -0.1229 ------------------------------------------------------------------------------ NSTEP = 4773 TIME(PS) = 4.773 TEMP(K) = 943.69 PRESS = 0.0 Etot = 7.0166 EKtot = 5.6259 EPtot = 1.3907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1230 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5137 EAMBER (non-restraint) = -0.1230 ------------------------------------------------------------------------------ NSTEP = 4774 TIME(PS) = 4.774 TEMP(K) = 926.72 PRESS = 0.0 Etot = 6.9242 EKtot = 5.5247 EPtot = 1.3995 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5226 EAMBER (non-restraint) = -0.1231 ------------------------------------------------------------------------------ NSTEP = 4775 TIME(PS) = 4.775 TEMP(K) = 917.07 PRESS = 0.0 Etot = 6.8755 EKtot = 5.4672 EPtot = 1.4083 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5314 EAMBER (non-restraint) = -0.1231 ------------------------------------------------------------------------------ NSTEP = 4776 TIME(PS) = 4.776 TEMP(K) = 919.25 PRESS = 0.0 Etot = 6.8972 EKtot = 5.4802 EPtot = 1.4170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5401 EAMBER (non-restraint) = -0.1231 ------------------------------------------------------------------------------ NSTEP = 4777 TIME(PS) = 4.777 TEMP(K) = 942.08 PRESS = 0.0 Etot = 7.0422 EKtot = 5.6163 EPtot = 1.4259 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5491 EAMBER (non-restraint) = -0.1232 ------------------------------------------------------------------------------ NSTEP = 4778 TIME(PS) = 4.778 TEMP(K) = 969.17 PRESS = 0.0 Etot = 7.2126 EKtot = 5.7778 EPtot = 1.4349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5581 EAMBER (non-restraint) = -0.1233 ------------------------------------------------------------------------------ NSTEP = 4779 TIME(PS) = 4.779 TEMP(K) = 997.09 PRESS = 0.0 Etot = 7.3882 EKtot = 5.9443 EPtot = 1.4439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5672 EAMBER (non-restraint) = -0.1233 ------------------------------------------------------------------------------ NSTEP = 4780 TIME(PS) = 4.780 TEMP(K) = 986.23 PRESS = 0.0 Etot = 7.3326 EKtot = 5.8795 EPtot = 1.4531 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5764 EAMBER (non-restraint) = -0.1233 ------------------------------------------------------------------------------ NSTEP = 4781 TIME(PS) = 4.781 TEMP(K) = 970.65 PRESS = 0.0 Etot = 7.2489 EKtot = 5.7866 EPtot = 1.4623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5856 EAMBER (non-restraint) = -0.1233 ------------------------------------------------------------------------------ NSTEP = 4782 TIME(PS) = 4.782 TEMP(K) = 981.09 PRESS = 0.0 Etot = 7.3203 EKtot = 5.8489 EPtot = 1.4714 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5947 EAMBER (non-restraint) = -0.1233 ------------------------------------------------------------------------------ NSTEP = 4783 TIME(PS) = 4.783 TEMP(K) = 980.48 PRESS = 0.0 Etot = 7.3258 EKtot = 5.8452 EPtot = 1.4806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6039 EAMBER (non-restraint) = -0.1234 ------------------------------------------------------------------------------ NSTEP = 4784 TIME(PS) = 4.784 TEMP(K) = 982.01 PRESS = 0.0 Etot = 7.3440 EKtot = 5.8543 EPtot = 1.4896 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6130 EAMBER (non-restraint) = -0.1234 ------------------------------------------------------------------------------ NSTEP = 4785 TIME(PS) = 4.785 TEMP(K) = 974.79 PRESS = 0.0 Etot = 7.3099 EKtot = 5.8113 EPtot = 1.4986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6220 EAMBER (non-restraint) = -0.1234 ------------------------------------------------------------------------------ NSTEP = 4786 TIME(PS) = 4.786 TEMP(K) = 936.95 PRESS = 0.0 Etot = 7.0931 EKtot = 5.5857 EPtot = 1.5074 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6307 EAMBER (non-restraint) = -0.1234 ------------------------------------------------------------------------------ NSTEP = 4787 TIME(PS) = 4.787 TEMP(K) = 914.12 PRESS = 0.0 Etot = 6.9657 EKtot = 5.4496 EPtot = 1.5160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6394 EAMBER (non-restraint) = -0.1234 ------------------------------------------------------------------------------ NSTEP = 4788 TIME(PS) = 4.788 TEMP(K) = 907.79 PRESS = 0.0 Etot = 6.9365 EKtot = 5.4119 EPtot = 1.5247 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6481 EAMBER (non-restraint) = -0.1234 ------------------------------------------------------------------------------ NSTEP = 4789 TIME(PS) = 4.789 TEMP(K) = 902.61 PRESS = 0.0 Etot = 6.9143 EKtot = 5.3810 EPtot = 1.5333 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6567 EAMBER (non-restraint) = -0.1234 ------------------------------------------------------------------------------ NSTEP = 4790 TIME(PS) = 4.790 TEMP(K) = 902.99 PRESS = 0.0 Etot = 6.9252 EKtot = 5.3832 EPtot = 1.5419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6654 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 4791 TIME(PS) = 4.791 TEMP(K) = 905.02 PRESS = 0.0 Etot = 6.9459 EKtot = 5.3953 EPtot = 1.5505 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6740 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 4792 TIME(PS) = 4.792 TEMP(K) = 905.07 PRESS = 0.0 Etot = 6.9550 EKtot = 5.3956 EPtot = 1.5593 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6828 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 4793 TIME(PS) = 4.793 TEMP(K) = 912.41 PRESS = 0.0 Etot = 7.0077 EKtot = 5.4394 EPtot = 1.5682 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6917 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 4794 TIME(PS) = 4.794 TEMP(K) = 929.36 PRESS = 0.0 Etot = 7.1177 EKtot = 5.5404 EPtot = 1.5773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7008 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 4795 TIME(PS) = 4.795 TEMP(K) = 960.46 PRESS = 0.0 Etot = 7.3123 EKtot = 5.7259 EPtot = 1.5865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7100 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 4796 TIME(PS) = 4.796 TEMP(K) = 977.10 PRESS = 0.0 Etot = 7.4209 EKtot = 5.8250 EPtot = 1.5958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7193 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 4797 TIME(PS) = 4.797 TEMP(K) = 977.34 PRESS = 0.0 Etot = 7.4317 EKtot = 5.8265 EPtot = 1.6052 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7288 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 4798 TIME(PS) = 4.798 TEMP(K) = 997.28 PRESS = 0.0 Etot = 7.5599 EKtot = 5.9454 EPtot = 1.6145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7381 EAMBER (non-restraint) = -0.1236 ------------------------------------------------------------------------------ NSTEP = 4799 TIME(PS) = 4.799 TEMP(K) = 1008.71 PRESS = 0.0 Etot = 7.6373 EKtot = 6.0135 EPtot = 1.6238 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7474 EAMBER (non-restraint) = -0.1236 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 4.800 TEMP(K) = 1003.25 PRESS = 0.0 Etot = 7.6142 EKtot = 5.9809 EPtot = 1.6333 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7569 EAMBER (non-restraint) = -0.1236 ------------------------------------------------------------------------------ NSTEP = 4801 TIME(PS) = 4.801 TEMP(K) = 997.43 PRESS = 0.0 Etot = 7.5890 EKtot = 5.9462 EPtot = 1.6428 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7664 EAMBER (non-restraint) = -0.1236 ------------------------------------------------------------------------------ NSTEP = 4802 TIME(PS) = 4.802 TEMP(K) = 981.97 PRESS = 0.0 Etot = 7.5064 EKtot = 5.8541 EPtot = 1.6523 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7759 EAMBER (non-restraint) = -0.1236 ------------------------------------------------------------------------------ NSTEP = 4803 TIME(PS) = 4.803 TEMP(K) = 975.28 PRESS = 0.0 Etot = 7.4759 EKtot = 5.8142 EPtot = 1.6617 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7854 EAMBER (non-restraint) = -0.1237 ------------------------------------------------------------------------------ NSTEP = 4804 TIME(PS) = 4.804 TEMP(K) = 972.84 PRESS = 0.0 Etot = 7.4708 EKtot = 5.7997 EPtot = 1.6711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7948 EAMBER (non-restraint) = -0.1237 ------------------------------------------------------------------------------ NSTEP = 4805 TIME(PS) = 4.805 TEMP(K) = 979.02 PRESS = 0.0 Etot = 7.5169 EKtot = 5.8365 EPtot = 1.6804 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8041 EAMBER (non-restraint) = -0.1237 ------------------------------------------------------------------------------ NSTEP = 4806 TIME(PS) = 4.806 TEMP(K) = 966.33 PRESS = 0.0 Etot = 7.4504 EKtot = 5.7608 EPtot = 1.6896 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8133 EAMBER (non-restraint) = -0.1237 ------------------------------------------------------------------------------ NSTEP = 4807 TIME(PS) = 4.807 TEMP(K) = 926.55 PRESS = 0.0 Etot = 7.2222 EKtot = 5.5237 EPtot = 1.6986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8223 EAMBER (non-restraint) = -0.1237 ------------------------------------------------------------------------------ NSTEP = 4808 TIME(PS) = 4.808 TEMP(K) = 900.81 PRESS = 0.0 Etot = 7.0775 EKtot = 5.3703 EPtot = 1.7073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8310 EAMBER (non-restraint) = -0.1237 ------------------------------------------------------------------------------ NSTEP = 4809 TIME(PS) = 4.809 TEMP(K) = 910.85 PRESS = 0.0 Etot = 7.1460 EKtot = 5.4301 EPtot = 1.7159 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8397 EAMBER (non-restraint) = -0.1238 ------------------------------------------------------------------------------ NSTEP = 4810 TIME(PS) = 4.810 TEMP(K) = 945.20 PRESS = 0.0 Etot = 7.3598 EKtot = 5.6349 EPtot = 1.7250 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8488 EAMBER (non-restraint) = -0.1238 ------------------------------------------------------------------------------ NSTEP = 4811 TIME(PS) = 4.811 TEMP(K) = 941.76 PRESS = 0.0 Etot = 7.3485 EKtot = 5.6144 EPtot = 1.7341 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8579 EAMBER (non-restraint) = -0.1238 ------------------------------------------------------------------------------ NSTEP = 4812 TIME(PS) = 4.812 TEMP(K) = 899.32 PRESS = 0.0 Etot = 7.1043 EKtot = 5.3614 EPtot = 1.7429 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8668 EAMBER (non-restraint) = -0.1238 ------------------------------------------------------------------------------ NSTEP = 4813 TIME(PS) = 4.813 TEMP(K) = 877.08 PRESS = 0.0 Etot = 6.9803 EKtot = 5.2288 EPtot = 1.7515 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8754 EAMBER (non-restraint) = -0.1239 ------------------------------------------------------------------------------ NSTEP = 4814 TIME(PS) = 4.814 TEMP(K) = 903.01 PRESS = 0.0 Etot = 7.1435 EKtot = 5.3834 EPtot = 1.7601 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8840 EAMBER (non-restraint) = -0.1239 ------------------------------------------------------------------------------ NSTEP = 4815 TIME(PS) = 4.815 TEMP(K) = 910.62 PRESS = 0.0 Etot = 7.1978 EKtot = 5.4287 EPtot = 1.7690 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8930 EAMBER (non-restraint) = -0.1239 ------------------------------------------------------------------------------ NSTEP = 4816 TIME(PS) = 4.816 TEMP(K) = 886.74 PRESS = 0.0 Etot = 7.0642 EKtot = 5.2864 EPtot = 1.7778 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9018 EAMBER (non-restraint) = -0.1239 ------------------------------------------------------------------------------ NSTEP = 4817 TIME(PS) = 4.817 TEMP(K) = 910.72 PRESS = 0.0 Etot = 7.2159 EKtot = 5.4293 EPtot = 1.7866 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1240 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9105 EAMBER (non-restraint) = -0.1240 ------------------------------------------------------------------------------ NSTEP = 4818 TIME(PS) = 4.818 TEMP(K) = 944.11 PRESS = 0.0 Etot = 7.4239 EKtot = 5.6284 EPtot = 1.7955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1240 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9195 EAMBER (non-restraint) = -0.1240 ------------------------------------------------------------------------------ NSTEP = 4819 TIME(PS) = 4.819 TEMP(K) = 952.06 PRESS = 0.0 Etot = 7.4803 EKtot = 5.6758 EPtot = 1.8045 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1240 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9285 EAMBER (non-restraint) = -0.1240 ------------------------------------------------------------------------------ NSTEP = 4820 TIME(PS) = 4.820 TEMP(K) = 950.16 PRESS = 0.0 Etot = 7.4780 EKtot = 5.6645 EPtot = 1.8136 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1240 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9375 EAMBER (non-restraint) = -0.1240 ------------------------------------------------------------------------------ NSTEP = 4821 TIME(PS) = 4.821 TEMP(K) = 923.54 PRESS = 0.0 Etot = 7.3281 EKtot = 5.5058 EPtot = 1.8223 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1240 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9462 EAMBER (non-restraint) = -0.1240 ------------------------------------------------------------------------------ NSTEP = 4822 TIME(PS) = 4.822 TEMP(K) = 893.93 PRESS = 0.0 Etot = 7.1602 EKtot = 5.3292 EPtot = 1.8309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9549 EAMBER (non-restraint) = -0.1239 ------------------------------------------------------------------------------ NSTEP = 4823 TIME(PS) = 4.823 TEMP(K) = 880.70 PRESS = 0.0 Etot = 7.0899 EKtot = 5.2503 EPtot = 1.8396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9635 EAMBER (non-restraint) = -0.1239 ------------------------------------------------------------------------------ NSTEP = 4824 TIME(PS) = 4.824 TEMP(K) = 880.71 PRESS = 0.0 Etot = 7.0989 EKtot = 5.2504 EPtot = 1.8485 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9723 EAMBER (non-restraint) = -0.1239 ------------------------------------------------------------------------------ NSTEP = 4825 TIME(PS) = 4.825 TEMP(K) = 885.83 PRESS = 0.0 Etot = 7.1384 EKtot = 5.2810 EPtot = 1.8574 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9813 EAMBER (non-restraint) = -0.1238 ------------------------------------------------------------------------------ NSTEP = 4826 TIME(PS) = 4.826 TEMP(K) = 888.29 PRESS = 0.0 Etot = 7.1621 EKtot = 5.2956 EPtot = 1.8665 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9903 EAMBER (non-restraint) = -0.1238 ------------------------------------------------------------------------------ NSTEP = 4827 TIME(PS) = 4.827 TEMP(K) = 907.84 PRESS = 0.0 Etot = 7.2876 EKtot = 5.4121 EPtot = 1.8754 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9992 EAMBER (non-restraint) = -0.1238 ------------------------------------------------------------------------------ NSTEP = 4828 TIME(PS) = 4.828 TEMP(K) = 917.71 PRESS = 0.0 Etot = 7.3558 EKtot = 5.4710 EPtot = 1.8848 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0085 EAMBER (non-restraint) = -0.1237 ------------------------------------------------------------------------------ NSTEP = 4829 TIME(PS) = 4.829 TEMP(K) = 886.78 PRESS = 0.0 Etot = 7.1806 EKtot = 5.2866 EPtot = 1.8940 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0177 EAMBER (non-restraint) = -0.1237 ------------------------------------------------------------------------------ NSTEP = 4830 TIME(PS) = 4.830 TEMP(K) = 865.90 PRESS = 0.0 Etot = 7.0655 EKtot = 5.1621 EPtot = 1.9033 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0270 EAMBER (non-restraint) = -0.1237 ------------------------------------------------------------------------------ NSTEP = 4831 TIME(PS) = 4.831 TEMP(K) = 855.00 PRESS = 0.0 Etot = 7.0097 EKtot = 5.0971 EPtot = 1.9126 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0362 EAMBER (non-restraint) = -0.1236 ------------------------------------------------------------------------------ NSTEP = 4832 TIME(PS) = 4.832 TEMP(K) = 835.36 PRESS = 0.0 Etot = 6.9020 EKtot = 4.9800 EPtot = 1.9219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0455 EAMBER (non-restraint) = -0.1236 ------------------------------------------------------------------------------ NSTEP = 4833 TIME(PS) = 4.833 TEMP(K) = 832.70 PRESS = 0.0 Etot = 6.8954 EKtot = 4.9642 EPtot = 1.9311 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0547 EAMBER (non-restraint) = -0.1236 ------------------------------------------------------------------------------ NSTEP = 4834 TIME(PS) = 4.834 TEMP(K) = 849.34 PRESS = 0.0 Etot = 7.0040 EKtot = 5.0634 EPtot = 1.9406 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0641 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 4835 TIME(PS) = 4.835 TEMP(K) = 847.24 PRESS = 0.0 Etot = 7.0008 EKtot = 5.0509 EPtot = 1.9500 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0735 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 4836 TIME(PS) = 4.836 TEMP(K) = 836.32 PRESS = 0.0 Etot = 6.9452 EKtot = 4.9858 EPtot = 1.9594 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0829 EAMBER (non-restraint) = -0.1235 ------------------------------------------------------------------------------ NSTEP = 4837 TIME(PS) = 4.837 TEMP(K) = 844.42 PRESS = 0.0 Etot = 7.0029 EKtot = 5.0341 EPtot = 1.9688 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0922 EAMBER (non-restraint) = -0.1234 ------------------------------------------------------------------------------ NSTEP = 4838 TIME(PS) = 4.838 TEMP(K) = 849.90 PRESS = 0.0 Etot = 7.0451 EKtot = 5.0667 EPtot = 1.9783 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1017 EAMBER (non-restraint) = -0.1234 ------------------------------------------------------------------------------ NSTEP = 4839 TIME(PS) = 4.839 TEMP(K) = 847.59 PRESS = 0.0 Etot = 7.0408 EKtot = 5.0530 EPtot = 1.9878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1111 EAMBER (non-restraint) = -0.1233 ------------------------------------------------------------------------------ NSTEP = 4840 TIME(PS) = 4.840 TEMP(K) = 844.98 PRESS = 0.0 Etot = 7.0348 EKtot = 5.0374 EPtot = 1.9974 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1207 EAMBER (non-restraint) = -0.1233 ------------------------------------------------------------------------------ NSTEP = 4841 TIME(PS) = 4.841 TEMP(K) = 838.18 PRESS = 0.0 Etot = 7.0038 EKtot = 4.9969 EPtot = 2.0069 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1301 EAMBER (non-restraint) = -0.1232 ------------------------------------------------------------------------------ NSTEP = 4842 TIME(PS) = 4.842 TEMP(K) = 840.71 PRESS = 0.0 Etot = 7.0282 EKtot = 5.0119 EPtot = 2.0163 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1395 EAMBER (non-restraint) = -0.1232 ------------------------------------------------------------------------------ NSTEP = 4843 TIME(PS) = 4.843 TEMP(K) = 825.16 PRESS = 0.0 Etot = 6.9451 EKtot = 4.9193 EPtot = 2.0258 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1489 EAMBER (non-restraint) = -0.1231 ------------------------------------------------------------------------------ NSTEP = 4844 TIME(PS) = 4.844 TEMP(K) = 781.22 PRESS = 0.0 Etot = 6.6925 EKtot = 4.6573 EPtot = 2.0352 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1230 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1582 EAMBER (non-restraint) = -0.1230 ------------------------------------------------------------------------------ NSTEP = 4845 TIME(PS) = 4.845 TEMP(K) = 763.17 PRESS = 0.0 Etot = 6.5941 EKtot = 4.5497 EPtot = 2.0444 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1230 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1674 EAMBER (non-restraint) = -0.1230 ------------------------------------------------------------------------------ NSTEP = 4846 TIME(PS) = 4.846 TEMP(K) = 756.13 PRESS = 0.0 Etot = 6.5616 EKtot = 4.5077 EPtot = 2.0538 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1768 EAMBER (non-restraint) = -0.1229 ------------------------------------------------------------------------------ NSTEP = 4847 TIME(PS) = 4.847 TEMP(K) = 739.54 PRESS = 0.0 Etot = 6.4718 EKtot = 4.4088 EPtot = 2.0630 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1859 EAMBER (non-restraint) = -0.1229 ------------------------------------------------------------------------------ NSTEP = 4848 TIME(PS) = 4.848 TEMP(K) = 733.51 PRESS = 0.0 Etot = 6.4452 EKtot = 4.3729 EPtot = 2.0723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1952 EAMBER (non-restraint) = -0.1228 ------------------------------------------------------------------------------ NSTEP = 4849 TIME(PS) = 4.849 TEMP(K) = 732.49 PRESS = 0.0 Etot = 6.4484 EKtot = 4.3668 EPtot = 2.0816 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2043 EAMBER (non-restraint) = -0.1228 ------------------------------------------------------------------------------ NSTEP = 4850 TIME(PS) = 4.850 TEMP(K) = 732.84 PRESS = 0.0 Etot = 6.4595 EKtot = 4.3689 EPtot = 2.0907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1227 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2133 EAMBER (non-restraint) = -0.1227 ------------------------------------------------------------------------------ NSTEP = 4851 TIME(PS) = 4.851 TEMP(K) = 732.84 PRESS = 0.0 Etot = 6.4684 EKtot = 4.3689 EPtot = 2.0996 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1226 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2222 EAMBER (non-restraint) = -0.1226 ------------------------------------------------------------------------------ NSTEP = 4852 TIME(PS) = 4.852 TEMP(K) = 718.31 PRESS = 0.0 Etot = 6.3906 EKtot = 4.2822 EPtot = 2.1084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2309 EAMBER (non-restraint) = -0.1225 ------------------------------------------------------------------------------ NSTEP = 4853 TIME(PS) = 4.853 TEMP(K) = 701.76 PRESS = 0.0 Etot = 6.3006 EKtot = 4.1836 EPtot = 2.1170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2395 EAMBER (non-restraint) = -0.1225 ------------------------------------------------------------------------------ NSTEP = 4854 TIME(PS) = 4.854 TEMP(K) = 713.84 PRESS = 0.0 Etot = 6.3811 EKtot = 4.2556 EPtot = 2.1256 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1224 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2479 EAMBER (non-restraint) = -0.1224 ------------------------------------------------------------------------------ NSTEP = 4855 TIME(PS) = 4.855 TEMP(K) = 736.69 PRESS = 0.0 Etot = 6.5261 EKtot = 4.3918 EPtot = 2.1342 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1223 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2565 EAMBER (non-restraint) = -0.1223 ------------------------------------------------------------------------------ NSTEP = 4856 TIME(PS) = 4.856 TEMP(K) = 732.57 PRESS = 0.0 Etot = 6.5103 EKtot = 4.3673 EPtot = 2.1430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2652 EAMBER (non-restraint) = -0.1222 ------------------------------------------------------------------------------ NSTEP = 4857 TIME(PS) = 4.857 TEMP(K) = 722.36 PRESS = 0.0 Etot = 6.4581 EKtot = 4.3064 EPtot = 2.1517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1221 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2738 EAMBER (non-restraint) = -0.1221 ------------------------------------------------------------------------------ NSTEP = 4858 TIME(PS) = 4.858 TEMP(K) = 713.65 PRESS = 0.0 Etot = 6.4150 EKtot = 4.2545 EPtot = 2.1605 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1221 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2826 EAMBER (non-restraint) = -0.1221 ------------------------------------------------------------------------------ NSTEP = 4859 TIME(PS) = 4.859 TEMP(K) = 697.95 PRESS = 0.0 Etot = 6.3301 EKtot = 4.1609 EPtot = 2.1692 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2912 EAMBER (non-restraint) = -0.1220 ------------------------------------------------------------------------------ NSTEP = 4860 TIME(PS) = 4.860 TEMP(K) = 684.93 PRESS = 0.0 Etot = 6.2611 EKtot = 4.0833 EPtot = 2.1778 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2997 EAMBER (non-restraint) = -0.1219 ------------------------------------------------------------------------------ NSTEP = 4861 TIME(PS) = 4.861 TEMP(K) = 667.36 PRESS = 0.0 Etot = 6.1648 EKtot = 3.9785 EPtot = 2.1863 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1218 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3082 EAMBER (non-restraint) = -0.1218 ------------------------------------------------------------------------------ NSTEP = 4862 TIME(PS) = 4.862 TEMP(K) = 665.69 PRESS = 0.0 Etot = 6.1632 EKtot = 3.9686 EPtot = 2.1947 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1217 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3164 EAMBER (non-restraint) = -0.1217 ------------------------------------------------------------------------------ NSTEP = 4863 TIME(PS) = 4.863 TEMP(K) = 682.72 PRESS = 0.0 Etot = 6.2733 EKtot = 4.0701 EPtot = 2.2032 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1216 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3248 EAMBER (non-restraint) = -0.1216 ------------------------------------------------------------------------------ NSTEP = 4864 TIME(PS) = 4.864 TEMP(K) = 701.80 PRESS = 0.0 Etot = 6.3955 EKtot = 4.1838 EPtot = 2.2117 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1215 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3332 EAMBER (non-restraint) = -0.1215 ------------------------------------------------------------------------------ NSTEP = 4865 TIME(PS) = 4.865 TEMP(K) = 715.25 PRESS = 0.0 Etot = 6.4843 EKtot = 4.2640 EPtot = 2.2203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1215 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3418 EAMBER (non-restraint) = -0.1215 ------------------------------------------------------------------------------ NSTEP = 4866 TIME(PS) = 4.866 TEMP(K) = 721.38 PRESS = 0.0 Etot = 6.5294 EKtot = 4.3006 EPtot = 2.2288 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1214 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3501 EAMBER (non-restraint) = -0.1214 ------------------------------------------------------------------------------ NSTEP = 4867 TIME(PS) = 4.867 TEMP(K) = 712.16 PRESS = 0.0 Etot = 6.4828 EKtot = 4.2456 EPtot = 2.2372 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1213 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3585 EAMBER (non-restraint) = -0.1213 ------------------------------------------------------------------------------ NSTEP = 4868 TIME(PS) = 4.868 TEMP(K) = 714.90 PRESS = 0.0 Etot = 6.5077 EKtot = 4.2619 EPtot = 2.2458 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1212 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3670 EAMBER (non-restraint) = -0.1212 ------------------------------------------------------------------------------ NSTEP = 4869 TIME(PS) = 4.869 TEMP(K) = 711.12 PRESS = 0.0 Etot = 6.4940 EKtot = 4.2394 EPtot = 2.2546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1211 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3757 EAMBER (non-restraint) = -0.1211 ------------------------------------------------------------------------------ NSTEP = 4870 TIME(PS) = 4.870 TEMP(K) = 705.42 PRESS = 0.0 Etot = 6.4689 EKtot = 4.2054 EPtot = 2.2634 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1210 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3845 EAMBER (non-restraint) = -0.1210 ------------------------------------------------------------------------------ NSTEP = 4871 TIME(PS) = 4.871 TEMP(K) = 703.50 PRESS = 0.0 Etot = 6.4661 EKtot = 4.1940 EPtot = 2.2721 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1209 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3930 EAMBER (non-restraint) = -0.1209 ------------------------------------------------------------------------------ NSTEP = 4872 TIME(PS) = 4.872 TEMP(K) = 714.45 PRESS = 0.0 Etot = 6.5398 EKtot = 4.2593 EPtot = 2.2805 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1208 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4014 EAMBER (non-restraint) = -0.1208 ------------------------------------------------------------------------------ NSTEP = 4873 TIME(PS) = 4.873 TEMP(K) = 734.79 PRESS = 0.0 Etot = 6.6701 EKtot = 4.3805 EPtot = 2.2896 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1208 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4104 EAMBER (non-restraint) = -0.1208 ------------------------------------------------------------------------------ NSTEP = 4874 TIME(PS) = 4.874 TEMP(K) = 722.64 PRESS = 0.0 Etot = 6.6067 EKtot = 4.3081 EPtot = 2.2986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1207 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4193 EAMBER (non-restraint) = -0.1207 ------------------------------------------------------------------------------ NSTEP = 4875 TIME(PS) = 4.875 TEMP(K) = 722.69 PRESS = 0.0 Etot = 6.6160 EKtot = 4.3084 EPtot = 2.3076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1206 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4282 EAMBER (non-restraint) = -0.1206 ------------------------------------------------------------------------------ NSTEP = 4876 TIME(PS) = 4.876 TEMP(K) = 727.08 PRESS = 0.0 Etot = 6.6510 EKtot = 4.3345 EPtot = 2.3165 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1205 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4370 EAMBER (non-restraint) = -0.1205 ------------------------------------------------------------------------------ NSTEP = 4877 TIME(PS) = 4.877 TEMP(K) = 723.13 PRESS = 0.0 Etot = 6.6362 EKtot = 4.3110 EPtot = 2.3253 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1204 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4457 EAMBER (non-restraint) = -0.1204 ------------------------------------------------------------------------------ NSTEP = 4878 TIME(PS) = 4.878 TEMP(K) = 719.38 PRESS = 0.0 Etot = 6.6227 EKtot = 4.2886 EPtot = 2.3341 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1203 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4544 EAMBER (non-restraint) = -0.1203 ------------------------------------------------------------------------------ NSTEP = 4879 TIME(PS) = 4.879 TEMP(K) = 710.87 PRESS = 0.0 Etot = 6.5809 EKtot = 4.2379 EPtot = 2.3430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1202 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4632 EAMBER (non-restraint) = -0.1202 ------------------------------------------------------------------------------ NSTEP = 4880 TIME(PS) = 4.880 TEMP(K) = 708.93 PRESS = 0.0 Etot = 6.5781 EKtot = 4.2264 EPtot = 2.3517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1201 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4718 EAMBER (non-restraint) = -0.1201 ------------------------------------------------------------------------------ NSTEP = 4881 TIME(PS) = 4.881 TEMP(K) = 730.61 PRESS = 0.0 Etot = 6.7161 EKtot = 4.3556 EPtot = 2.3605 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1200 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4805 EAMBER (non-restraint) = -0.1200 ------------------------------------------------------------------------------ NSTEP = 4882 TIME(PS) = 4.882 TEMP(K) = 770.45 PRESS = 0.0 Etot = 6.9623 EKtot = 4.5931 EPtot = 2.3692 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1199 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4891 EAMBER (non-restraint) = -0.1199 ------------------------------------------------------------------------------ NSTEP = 4883 TIME(PS) = 4.883 TEMP(K) = 779.74 PRESS = 0.0 Etot = 7.0267 EKtot = 4.6485 EPtot = 2.3783 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1198 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4980 EAMBER (non-restraint) = -0.1198 ------------------------------------------------------------------------------ NSTEP = 4884 TIME(PS) = 4.884 TEMP(K) = 749.84 PRESS = 0.0 Etot = 6.8576 EKtot = 4.4703 EPtot = 2.3873 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1196 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5070 EAMBER (non-restraint) = -0.1196 ------------------------------------------------------------------------------ NSTEP = 4885 TIME(PS) = 4.885 TEMP(K) = 726.31 PRESS = 0.0 Etot = 6.7262 EKtot = 4.3299 EPtot = 2.3962 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1195 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5158 EAMBER (non-restraint) = -0.1195 ------------------------------------------------------------------------------ NSTEP = 4886 TIME(PS) = 4.886 TEMP(K) = 703.05 PRESS = 0.0 Etot = 6.5962 EKtot = 4.1913 EPtot = 2.4049 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1194 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5243 EAMBER (non-restraint) = -0.1194 ------------------------------------------------------------------------------ NSTEP = 4887 TIME(PS) = 4.887 TEMP(K) = 683.67 PRESS = 0.0 Etot = 6.4893 EKtot = 4.0758 EPtot = 2.4135 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1193 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5328 EAMBER (non-restraint) = -0.1193 ------------------------------------------------------------------------------ NSTEP = 4888 TIME(PS) = 4.888 TEMP(K) = 667.19 PRESS = 0.0 Etot = 6.3997 EKtot = 3.9775 EPtot = 2.4222 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1192 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5414 EAMBER (non-restraint) = -0.1192 ------------------------------------------------------------------------------ NSTEP = 4889 TIME(PS) = 4.889 TEMP(K) = 657.35 PRESS = 0.0 Etot = 6.3496 EKtot = 3.9188 EPtot = 2.4308 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1191 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5499 EAMBER (non-restraint) = -0.1191 ------------------------------------------------------------------------------ NSTEP = 4890 TIME(PS) = 4.890 TEMP(K) = 658.57 PRESS = 0.0 Etot = 6.3654 EKtot = 3.9261 EPtot = 2.4393 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1190 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5583 EAMBER (non-restraint) = -0.1190 ------------------------------------------------------------------------------ NSTEP = 4891 TIME(PS) = 4.891 TEMP(K) = 661.71 PRESS = 0.0 Etot = 6.3925 EKtot = 3.9448 EPtot = 2.4476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1189 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5665 EAMBER (non-restraint) = -0.1189 ------------------------------------------------------------------------------ NSTEP = 4892 TIME(PS) = 4.892 TEMP(K) = 663.20 PRESS = 0.0 Etot = 6.4097 EKtot = 3.9537 EPtot = 2.4560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1188 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5748 EAMBER (non-restraint) = -0.1188 ------------------------------------------------------------------------------ NSTEP = 4893 TIME(PS) = 4.893 TEMP(K) = 650.38 PRESS = 0.0 Etot = 6.3416 EKtot = 3.8773 EPtot = 2.4643 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1187 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5830 EAMBER (non-restraint) = -0.1187 ------------------------------------------------------------------------------ NSTEP = 4894 TIME(PS) = 4.894 TEMP(K) = 635.93 PRESS = 0.0 Etot = 6.2638 EKtot = 3.7911 EPtot = 2.4726 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1186 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5912 EAMBER (non-restraint) = -0.1186 ------------------------------------------------------------------------------ NSTEP = 4895 TIME(PS) = 4.895 TEMP(K) = 635.61 PRESS = 0.0 Etot = 6.2702 EKtot = 3.7892 EPtot = 2.4810 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1185 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5995 EAMBER (non-restraint) = -0.1185 ------------------------------------------------------------------------------ NSTEP = 4896 TIME(PS) = 4.896 TEMP(K) = 654.74 PRESS = 0.0 Etot = 6.3928 EKtot = 3.9033 EPtot = 2.4895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1185 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6080 EAMBER (non-restraint) = -0.1185 ------------------------------------------------------------------------------ NSTEP = 4897 TIME(PS) = 4.897 TEMP(K) = 646.14 PRESS = 0.0 Etot = 6.3500 EKtot = 3.8520 EPtot = 2.4981 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1184 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6165 EAMBER (non-restraint) = -0.1184 ------------------------------------------------------------------------------ NSTEP = 4898 TIME(PS) = 4.898 TEMP(K) = 612.29 PRESS = 0.0 Etot = 6.1565 EKtot = 3.6502 EPtot = 2.5062 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1183 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6246 EAMBER (non-restraint) = -0.1183 ------------------------------------------------------------------------------ NSTEP = 4899 TIME(PS) = 4.899 TEMP(K) = 598.65 PRESS = 0.0 Etot = 6.0831 EKtot = 3.5689 EPtot = 2.5142 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1182 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6325 EAMBER (non-restraint) = -0.1182 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 4.900 TEMP(K) = 597.36 PRESS = 0.0 Etot = 6.0836 EKtot = 3.5612 EPtot = 2.5224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1181 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6405 EAMBER (non-restraint) = -0.1181 ------------------------------------------------------------------------------ NSTEP = 4901 TIME(PS) = 4.901 TEMP(K) = 596.82 PRESS = 0.0 Etot = 6.0884 EKtot = 3.5580 EPtot = 2.5304 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1181 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6484 EAMBER (non-restraint) = -0.1181 ------------------------------------------------------------------------------ NSTEP = 4902 TIME(PS) = 4.902 TEMP(K) = 604.32 PRESS = 0.0 Etot = 6.1412 EKtot = 3.6027 EPtot = 2.5385 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1180 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6564 EAMBER (non-restraint) = -0.1180 ------------------------------------------------------------------------------ NSTEP = 4903 TIME(PS) = 4.903 TEMP(K) = 605.20 PRESS = 0.0 Etot = 6.1546 EKtot = 3.6079 EPtot = 2.5467 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1179 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6646 EAMBER (non-restraint) = -0.1179 ------------------------------------------------------------------------------ NSTEP = 4904 TIME(PS) = 4.904 TEMP(K) = 584.14 PRESS = 0.0 Etot = 6.0372 EKtot = 3.4824 EPtot = 2.5548 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1178 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6726 EAMBER (non-restraint) = -0.1178 ------------------------------------------------------------------------------ NSTEP = 4905 TIME(PS) = 4.905 TEMP(K) = 566.18 PRESS = 0.0 Etot = 5.9382 EKtot = 3.3753 EPtot = 2.5629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1178 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6806 EAMBER (non-restraint) = -0.1178 ------------------------------------------------------------------------------ NSTEP = 4906 TIME(PS) = 4.906 TEMP(K) = 562.46 PRESS = 0.0 Etot = 5.9242 EKtot = 3.3532 EPtot = 2.5711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1177 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6888 EAMBER (non-restraint) = -0.1177 ------------------------------------------------------------------------------ NSTEP = 4907 TIME(PS) = 4.907 TEMP(K) = 564.91 PRESS = 0.0 Etot = 5.9469 EKtot = 3.3678 EPtot = 2.5792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1176 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6968 EAMBER (non-restraint) = -0.1176 ------------------------------------------------------------------------------ NSTEP = 4908 TIME(PS) = 4.908 TEMP(K) = 570.13 PRESS = 0.0 Etot = 5.9864 EKtot = 3.3989 EPtot = 2.5875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1176 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7051 EAMBER (non-restraint) = -0.1176 ------------------------------------------------------------------------------ NSTEP = 4909 TIME(PS) = 4.909 TEMP(K) = 582.03 PRESS = 0.0 Etot = 6.0657 EKtot = 3.4698 EPtot = 2.5959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1175 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7134 EAMBER (non-restraint) = -0.1175 ------------------------------------------------------------------------------ NSTEP = 4910 TIME(PS) = 4.910 TEMP(K) = 599.17 PRESS = 0.0 Etot = 6.1763 EKtot = 3.5720 EPtot = 2.6043 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1174 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7218 EAMBER (non-restraint) = -0.1174 ------------------------------------------------------------------------------ NSTEP = 4911 TIME(PS) = 4.911 TEMP(K) = 610.94 PRESS = 0.0 Etot = 6.2548 EKtot = 3.6422 EPtot = 2.6127 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1174 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7300 EAMBER (non-restraint) = -0.1174 ------------------------------------------------------------------------------ NSTEP = 4912 TIME(PS) = 4.912 TEMP(K) = 608.38 PRESS = 0.0 Etot = 6.2480 EKtot = 3.6269 EPtot = 2.6211 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1173 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7384 EAMBER (non-restraint) = -0.1173 ------------------------------------------------------------------------------ NSTEP = 4913 TIME(PS) = 4.913 TEMP(K) = 574.97 PRESS = 0.0 Etot = 6.0570 EKtot = 3.4277 EPtot = 2.6292 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1172 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7465 EAMBER (non-restraint) = -0.1172 ------------------------------------------------------------------------------ NSTEP = 4914 TIME(PS) = 4.914 TEMP(K) = 543.62 PRESS = 0.0 Etot = 5.8779 EKtot = 3.2408 EPtot = 2.6371 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1172 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7542 EAMBER (non-restraint) = -0.1172 ------------------------------------------------------------------------------ NSTEP = 4915 TIME(PS) = 4.915 TEMP(K) = 528.34 PRESS = 0.0 Etot = 5.7943 EKtot = 3.1498 EPtot = 2.6446 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1171 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7617 EAMBER (non-restraint) = -0.1171 ------------------------------------------------------------------------------ NSTEP = 4916 TIME(PS) = 4.916 TEMP(K) = 520.99 PRESS = 0.0 Etot = 5.7579 EKtot = 3.1059 EPtot = 2.6520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1170 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7690 EAMBER (non-restraint) = -0.1170 ------------------------------------------------------------------------------ NSTEP = 4917 TIME(PS) = 4.917 TEMP(K) = 505.30 PRESS = 0.0 Etot = 5.6719 EKtot = 3.0124 EPtot = 2.6595 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1170 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7765 EAMBER (non-restraint) = -0.1170 ------------------------------------------------------------------------------ NSTEP = 4918 TIME(PS) = 4.918 TEMP(K) = 505.12 PRESS = 0.0 Etot = 5.6779 EKtot = 3.0113 EPtot = 2.6666 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1170 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7836 EAMBER (non-restraint) = -0.1170 ------------------------------------------------------------------------------ NSTEP = 4919 TIME(PS) = 4.919 TEMP(K) = 514.07 PRESS = 0.0 Etot = 5.7387 EKtot = 3.0647 EPtot = 2.6740 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1169 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7909 EAMBER (non-restraint) = -0.1169 ------------------------------------------------------------------------------ NSTEP = 4920 TIME(PS) = 4.920 TEMP(K) = 509.64 PRESS = 0.0 Etot = 5.7193 EKtot = 3.0383 EPtot = 2.6810 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1168 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7979 EAMBER (non-restraint) = -0.1168 ------------------------------------------------------------------------------ NSTEP = 4921 TIME(PS) = 4.921 TEMP(K) = 507.86 PRESS = 0.0 Etot = 5.7159 EKtot = 3.0276 EPtot = 2.6883 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1168 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8050 EAMBER (non-restraint) = -0.1168 ------------------------------------------------------------------------------ NSTEP = 4922 TIME(PS) = 4.922 TEMP(K) = 496.15 PRESS = 0.0 Etot = 5.6533 EKtot = 2.9579 EPtot = 2.6955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1167 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8122 EAMBER (non-restraint) = -0.1167 ------------------------------------------------------------------------------ NSTEP = 4923 TIME(PS) = 4.923 TEMP(K) = 482.33 PRESS = 0.0 Etot = 5.5781 EKtot = 2.8754 EPtot = 2.7026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1166 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8193 EAMBER (non-restraint) = -0.1166 ------------------------------------------------------------------------------ NSTEP = 4924 TIME(PS) = 4.924 TEMP(K) = 463.69 PRESS = 0.0 Etot = 5.4740 EKtot = 2.7643 EPtot = 2.7097 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1166 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8263 EAMBER (non-restraint) = -0.1166 ------------------------------------------------------------------------------ NSTEP = 4925 TIME(PS) = 4.925 TEMP(K) = 470.25 PRESS = 0.0 Etot = 5.5201 EKtot = 2.8034 EPtot = 2.7166 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1165 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8331 EAMBER (non-restraint) = -0.1165 ------------------------------------------------------------------------------ NSTEP = 4926 TIME(PS) = 4.926 TEMP(K) = 490.00 PRESS = 0.0 Etot = 5.6449 EKtot = 2.9212 EPtot = 2.7237 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1164 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8402 EAMBER (non-restraint) = -0.1164 ------------------------------------------------------------------------------ NSTEP = 4927 TIME(PS) = 4.927 TEMP(K) = 485.96 PRESS = 0.0 Etot = 5.6278 EKtot = 2.8971 EPtot = 2.7307 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1163 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8471 EAMBER (non-restraint) = -0.1163 ------------------------------------------------------------------------------ NSTEP = 4928 TIME(PS) = 4.928 TEMP(K) = 486.73 PRESS = 0.0 Etot = 5.6396 EKtot = 2.9017 EPtot = 2.7379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1163 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8542 EAMBER (non-restraint) = -0.1163 ------------------------------------------------------------------------------ NSTEP = 4929 TIME(PS) = 4.929 TEMP(K) = 501.87 PRESS = 0.0 Etot = 5.7372 EKtot = 2.9919 EPtot = 2.7453 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1162 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8614 EAMBER (non-restraint) = -0.1162 ------------------------------------------------------------------------------ NSTEP = 4930 TIME(PS) = 4.930 TEMP(K) = 495.24 PRESS = 0.0 Etot = 5.7051 EKtot = 2.9524 EPtot = 2.7527 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8687 EAMBER (non-restraint) = -0.1161 ------------------------------------------------------------------------------ NSTEP = 4931 TIME(PS) = 4.931 TEMP(K) = 478.49 PRESS = 0.0 Etot = 5.6127 EKtot = 2.8526 EPtot = 2.7601 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1160 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8761 EAMBER (non-restraint) = -0.1160 ------------------------------------------------------------------------------ NSTEP = 4932 TIME(PS) = 4.932 TEMP(K) = 489.24 PRESS = 0.0 Etot = 5.6840 EKtot = 2.9166 EPtot = 2.7674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8832 EAMBER (non-restraint) = -0.1159 ------------------------------------------------------------------------------ NSTEP = 4933 TIME(PS) = 4.933 TEMP(K) = 494.89 PRESS = 0.0 Etot = 5.7254 EKtot = 2.9503 EPtot = 2.7751 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1158 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8909 EAMBER (non-restraint) = -0.1158 ------------------------------------------------------------------------------ NSTEP = 4934 TIME(PS) = 4.934 TEMP(K) = 503.33 PRESS = 0.0 Etot = 5.7830 EKtot = 3.0006 EPtot = 2.7824 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1157 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8981 EAMBER (non-restraint) = -0.1157 ------------------------------------------------------------------------------ NSTEP = 4935 TIME(PS) = 4.935 TEMP(K) = 525.80 PRESS = 0.0 Etot = 5.9243 EKtot = 3.1346 EPtot = 2.7897 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1155 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9053 EAMBER (non-restraint) = -0.1155 ------------------------------------------------------------------------------ NSTEP = 4936 TIME(PS) = 4.936 TEMP(K) = 522.52 PRESS = 0.0 Etot = 5.9123 EKtot = 3.1150 EPtot = 2.7973 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1154 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9127 EAMBER (non-restraint) = -0.1154 ------------------------------------------------------------------------------ NSTEP = 4937 TIME(PS) = 4.937 TEMP(K) = 507.22 PRESS = 0.0 Etot = 5.8286 EKtot = 3.0238 EPtot = 2.8048 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1153 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9201 EAMBER (non-restraint) = -0.1153 ------------------------------------------------------------------------------ NSTEP = 4938 TIME(PS) = 4.938 TEMP(K) = 492.46 PRESS = 0.0 Etot = 5.7481 EKtot = 2.9358 EPtot = 2.8123 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1152 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9275 EAMBER (non-restraint) = -0.1152 ------------------------------------------------------------------------------ NSTEP = 4939 TIME(PS) = 4.939 TEMP(K) = 472.39 PRESS = 0.0 Etot = 5.6360 EKtot = 2.8162 EPtot = 2.8198 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1151 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9349 EAMBER (non-restraint) = -0.1151 ------------------------------------------------------------------------------ NSTEP = 4940 TIME(PS) = 4.940 TEMP(K) = 481.49 PRESS = 0.0 Etot = 5.6974 EKtot = 2.8705 EPtot = 2.8270 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1150 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9419 EAMBER (non-restraint) = -0.1150 ------------------------------------------------------------------------------ NSTEP = 4941 TIME(PS) = 4.941 TEMP(K) = 494.15 PRESS = 0.0 Etot = 5.7803 EKtot = 2.9459 EPtot = 2.8343 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1149 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9492 EAMBER (non-restraint) = -0.1149 ------------------------------------------------------------------------------ NSTEP = 4942 TIME(PS) = 4.942 TEMP(K) = 503.91 PRESS = 0.0 Etot = 5.8456 EKtot = 3.0041 EPtot = 2.8416 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1147 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9563 EAMBER (non-restraint) = -0.1147 ------------------------------------------------------------------------------ NSTEP = 4943 TIME(PS) = 4.943 TEMP(K) = 527.54 PRESS = 0.0 Etot = 5.9939 EKtot = 3.1450 EPtot = 2.8490 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1146 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9636 EAMBER (non-restraint) = -0.1146 ------------------------------------------------------------------------------ NSTEP = 4944 TIME(PS) = 4.944 TEMP(K) = 538.91 PRESS = 0.0 Etot = 6.0694 EKtot = 3.2128 EPtot = 2.8566 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1145 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9711 EAMBER (non-restraint) = -0.1145 ------------------------------------------------------------------------------ NSTEP = 4945 TIME(PS) = 4.945 TEMP(K) = 536.89 PRESS = 0.0 Etot = 6.0651 EKtot = 3.2007 EPtot = 2.8643 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1143 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9787 EAMBER (non-restraint) = -0.1143 ------------------------------------------------------------------------------ NSTEP = 4946 TIME(PS) = 4.946 TEMP(K) = 548.36 PRESS = 0.0 Etot = 6.1408 EKtot = 3.2691 EPtot = 2.8717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1142 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9859 EAMBER (non-restraint) = -0.1142 ------------------------------------------------------------------------------ NSTEP = 4947 TIME(PS) = 4.947 TEMP(K) = 555.90 PRESS = 0.0 Etot = 6.1934 EKtot = 3.3140 EPtot = 2.8793 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1141 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9934 EAMBER (non-restraint) = -0.1141 ------------------------------------------------------------------------------ NSTEP = 4948 TIME(PS) = 4.948 TEMP(K) = 536.85 PRESS = 0.0 Etot = 6.0870 EKtot = 3.2005 EPtot = 2.8866 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1139 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0005 EAMBER (non-restraint) = -0.1139 ------------------------------------------------------------------------------ NSTEP = 4949 TIME(PS) = 4.949 TEMP(K) = 526.52 PRESS = 0.0 Etot = 6.0327 EKtot = 3.1389 EPtot = 2.8939 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1139 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0077 EAMBER (non-restraint) = -0.1139 ------------------------------------------------------------------------------ NSTEP = 4950 TIME(PS) = 4.950 TEMP(K) = 518.08 PRESS = 0.0 Etot = 5.9897 EKtot = 3.0886 EPtot = 2.9011 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1137 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0148 EAMBER (non-restraint) = -0.1137 ------------------------------------------------------------------------------ NSTEP = 4951 TIME(PS) = 4.951 TEMP(K) = 499.61 PRESS = 0.0 Etot = 5.8867 EKtot = 2.9784 EPtot = 2.9082 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1136 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0219 EAMBER (non-restraint) = -0.1136 ------------------------------------------------------------------------------ NSTEP = 4952 TIME(PS) = 4.952 TEMP(K) = 494.16 PRESS = 0.0 Etot = 5.8613 EKtot = 2.9460 EPtot = 2.9153 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1136 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0288 EAMBER (non-restraint) = -0.1136 ------------------------------------------------------------------------------ NSTEP = 4953 TIME(PS) = 4.953 TEMP(K) = 505.93 PRESS = 0.0 Etot = 5.9384 EKtot = 3.0161 EPtot = 2.9222 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1135 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0357 EAMBER (non-restraint) = -0.1135 ------------------------------------------------------------------------------ NSTEP = 4954 TIME(PS) = 4.954 TEMP(K) = 511.45 PRESS = 0.0 Etot = 5.9782 EKtot = 3.0490 EPtot = 2.9291 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1134 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0425 EAMBER (non-restraint) = -0.1134 ------------------------------------------------------------------------------ NSTEP = 4955 TIME(PS) = 4.955 TEMP(K) = 518.10 PRESS = 0.0 Etot = 6.0248 EKtot = 3.0887 EPtot = 2.9361 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1133 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0494 EAMBER (non-restraint) = -0.1133 ------------------------------------------------------------------------------ NSTEP = 4956 TIME(PS) = 4.956 TEMP(K) = 517.42 PRESS = 0.0 Etot = 6.0277 EKtot = 3.0847 EPtot = 2.9430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1132 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0562 EAMBER (non-restraint) = -0.1132 ------------------------------------------------------------------------------ NSTEP = 4957 TIME(PS) = 4.957 TEMP(K) = 528.15 PRESS = 0.0 Etot = 6.0984 EKtot = 3.1486 EPtot = 2.9498 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1131 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0629 EAMBER (non-restraint) = -0.1131 ------------------------------------------------------------------------------ NSTEP = 4958 TIME(PS) = 4.958 TEMP(K) = 540.06 PRESS = 0.0 Etot = 6.1761 EKtot = 3.2196 EPtot = 2.9564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1130 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0694 EAMBER (non-restraint) = -0.1130 ------------------------------------------------------------------------------ NSTEP = 4959 TIME(PS) = 4.959 TEMP(K) = 515.90 PRESS = 0.0 Etot = 6.0386 EKtot = 3.0756 EPtot = 2.9630 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1129 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0759 EAMBER (non-restraint) = -0.1129 ------------------------------------------------------------------------------ NSTEP = 4960 TIME(PS) = 4.960 TEMP(K) = 493.01 PRESS = 0.0 Etot = 5.9085 EKtot = 2.9391 EPtot = 2.9693 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1128 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0821 EAMBER (non-restraint) = -0.1128 ------------------------------------------------------------------------------ NSTEP = 4961 TIME(PS) = 4.961 TEMP(K) = 476.62 PRESS = 0.0 Etot = 5.8170 EKtot = 2.8414 EPtot = 2.9756 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1127 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0883 EAMBER (non-restraint) = -0.1127 ------------------------------------------------------------------------------ NSTEP = 4962 TIME(PS) = 4.962 TEMP(K) = 460.80 PRESS = 0.0 Etot = 5.7290 EKtot = 2.7471 EPtot = 2.9819 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1126 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0945 EAMBER (non-restraint) = -0.1126 ------------------------------------------------------------------------------ NSTEP = 4963 TIME(PS) = 4.963 TEMP(K) = 440.35 PRESS = 0.0 Etot = 5.6131 EKtot = 2.6252 EPtot = 2.9879 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1125 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1005 EAMBER (non-restraint) = -0.1125 ------------------------------------------------------------------------------ NSTEP = 4964 TIME(PS) = 4.964 TEMP(K) = 436.08 PRESS = 0.0 Etot = 5.5932 EKtot = 2.5997 EPtot = 2.9935 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1125 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1060 EAMBER (non-restraint) = -0.1125 ------------------------------------------------------------------------------ NSTEP = 4965 TIME(PS) = 4.965 TEMP(K) = 453.34 PRESS = 0.0 Etot = 5.7020 EKtot = 2.7026 EPtot = 2.9994 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1124 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1118 EAMBER (non-restraint) = -0.1124 ------------------------------------------------------------------------------ NSTEP = 4966 TIME(PS) = 4.966 TEMP(K) = 462.04 PRESS = 0.0 Etot = 5.7599 EKtot = 2.7545 EPtot = 3.0054 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1123 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1176 EAMBER (non-restraint) = -0.1123 ------------------------------------------------------------------------------ NSTEP = 4967 TIME(PS) = 4.967 TEMP(K) = 462.09 PRESS = 0.0 Etot = 5.7661 EKtot = 2.7548 EPtot = 3.0113 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1122 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1235 EAMBER (non-restraint) = -0.1122 ------------------------------------------------------------------------------ NSTEP = 4968 TIME(PS) = 4.968 TEMP(K) = 456.09 PRESS = 0.0 Etot = 5.7362 EKtot = 2.7190 EPtot = 3.0172 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1121 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1293 EAMBER (non-restraint) = -0.1121 ------------------------------------------------------------------------------ NSTEP = 4969 TIME(PS) = 4.969 TEMP(K) = 445.91 PRESS = 0.0 Etot = 5.6814 EKtot = 2.6583 EPtot = 3.0231 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1120 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1351 EAMBER (non-restraint) = -0.1120 ------------------------------------------------------------------------------ NSTEP = 4970 TIME(PS) = 4.970 TEMP(K) = 436.97 PRESS = 0.0 Etot = 5.6336 EKtot = 2.6050 EPtot = 3.0286 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1119 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1405 EAMBER (non-restraint) = -0.1119 ------------------------------------------------------------------------------ NSTEP = 4971 TIME(PS) = 4.971 TEMP(K) = 422.55 PRESS = 0.0 Etot = 5.5534 EKtot = 2.5191 EPtot = 3.0343 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1119 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1461 EAMBER (non-restraint) = -0.1119 ------------------------------------------------------------------------------ NSTEP = 4972 TIME(PS) = 4.972 TEMP(K) = 402.66 PRESS = 0.0 Etot = 5.4404 EKtot = 2.4005 EPtot = 3.0399 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1118 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1517 EAMBER (non-restraint) = -0.1118 ------------------------------------------------------------------------------ NSTEP = 4973 TIME(PS) = 4.973 TEMP(K) = 400.77 PRESS = 0.0 Etot = 5.4347 EKtot = 2.3892 EPtot = 3.0454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1117 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1571 EAMBER (non-restraint) = -0.1117 ------------------------------------------------------------------------------ NSTEP = 4974 TIME(PS) = 4.974 TEMP(K) = 408.04 PRESS = 0.0 Etot = 5.4837 EKtot = 2.4326 EPtot = 3.0512 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1116 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1627 EAMBER (non-restraint) = -0.1116 ------------------------------------------------------------------------------ NSTEP = 4975 TIME(PS) = 4.975 TEMP(K) = 402.44 PRESS = 0.0 Etot = 5.4559 EKtot = 2.3992 EPtot = 3.0567 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1115 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1682 EAMBER (non-restraint) = -0.1115 ------------------------------------------------------------------------------ NSTEP = 4976 TIME(PS) = 4.976 TEMP(K) = 380.08 PRESS = 0.0 Etot = 5.3281 EKtot = 2.2659 EPtot = 3.0622 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1114 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1736 EAMBER (non-restraint) = -0.1114 ------------------------------------------------------------------------------ NSTEP = 4977 TIME(PS) = 4.977 TEMP(K) = 365.94 PRESS = 0.0 Etot = 5.2490 EKtot = 2.1816 EPtot = 3.0674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1113 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1787 EAMBER (non-restraint) = -0.1113 ------------------------------------------------------------------------------ NSTEP = 4978 TIME(PS) = 4.978 TEMP(K) = 370.39 PRESS = 0.0 Etot = 5.2807 EKtot = 2.2081 EPtot = 3.0726 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1112 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1838 EAMBER (non-restraint) = -0.1112 ------------------------------------------------------------------------------ NSTEP = 4979 TIME(PS) = 4.979 TEMP(K) = 367.36 PRESS = 0.0 Etot = 5.2677 EKtot = 2.1901 EPtot = 3.0777 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1111 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1888 EAMBER (non-restraint) = -0.1111 ------------------------------------------------------------------------------ NSTEP = 4980 TIME(PS) = 4.980 TEMP(K) = 377.79 PRESS = 0.0 Etot = 5.3350 EKtot = 2.2522 EPtot = 3.0828 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1110 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1938 EAMBER (non-restraint) = -0.1110 ------------------------------------------------------------------------------ NSTEP = 4981 TIME(PS) = 4.981 TEMP(K) = 408.38 PRESS = 0.0 Etot = 5.5224 EKtot = 2.4346 EPtot = 3.0878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1109 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1987 EAMBER (non-restraint) = -0.1109 ------------------------------------------------------------------------------ NSTEP = 4982 TIME(PS) = 4.982 TEMP(K) = 416.84 PRESS = 0.0 Etot = 5.5778 EKtot = 2.4850 EPtot = 3.0928 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1108 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2036 EAMBER (non-restraint) = -0.1108 ------------------------------------------------------------------------------ NSTEP = 4983 TIME(PS) = 4.983 TEMP(K) = 421.08 PRESS = 0.0 Etot = 5.6080 EKtot = 2.5103 EPtot = 3.0977 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1107 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2084 EAMBER (non-restraint) = -0.1107 ------------------------------------------------------------------------------ NSTEP = 4984 TIME(PS) = 4.984 TEMP(K) = 425.38 PRESS = 0.0 Etot = 5.6388 EKtot = 2.5359 EPtot = 3.1029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1106 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2135 EAMBER (non-restraint) = -0.1106 ------------------------------------------------------------------------------ NSTEP = 4985 TIME(PS) = 4.985 TEMP(K) = 412.13 PRESS = 0.0 Etot = 5.5650 EKtot = 2.4569 EPtot = 3.1080 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1105 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2185 EAMBER (non-restraint) = -0.1105 ------------------------------------------------------------------------------ NSTEP = 4986 TIME(PS) = 4.986 TEMP(K) = 399.60 PRESS = 0.0 Etot = 5.4954 EKtot = 2.3822 EPtot = 3.1132 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1104 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2236 EAMBER (non-restraint) = -0.1104 ------------------------------------------------------------------------------ NSTEP = 4987 TIME(PS) = 4.987 TEMP(K) = 394.18 PRESS = 0.0 Etot = 5.4681 EKtot = 2.3500 EPtot = 3.1182 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1103 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2285 EAMBER (non-restraint) = -0.1103 ------------------------------------------------------------------------------ NSTEP = 4988 TIME(PS) = 4.988 TEMP(K) = 395.49 PRESS = 0.0 Etot = 5.4808 EKtot = 2.3577 EPtot = 3.1231 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1102 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2333 EAMBER (non-restraint) = -0.1102 ------------------------------------------------------------------------------ NSTEP = 4989 TIME(PS) = 4.989 TEMP(K) = 403.78 PRESS = 0.0 Etot = 5.5350 EKtot = 2.4072 EPtot = 3.1279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1101 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2379 EAMBER (non-restraint) = -0.1101 ------------------------------------------------------------------------------ NSTEP = 4990 TIME(PS) = 4.990 TEMP(K) = 405.53 PRESS = 0.0 Etot = 5.5504 EKtot = 2.4176 EPtot = 3.1328 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1099 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2428 EAMBER (non-restraint) = -0.1099 ------------------------------------------------------------------------------ NSTEP = 4991 TIME(PS) = 4.991 TEMP(K) = 400.66 PRESS = 0.0 Etot = 5.5263 EKtot = 2.3886 EPtot = 3.1378 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1098 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2476 EAMBER (non-restraint) = -0.1098 ------------------------------------------------------------------------------ NSTEP = 4992 TIME(PS) = 4.992 TEMP(K) = 391.85 PRESS = 0.0 Etot = 5.4790 EKtot = 2.3361 EPtot = 3.1430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1097 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2527 EAMBER (non-restraint) = -0.1097 ------------------------------------------------------------------------------ NSTEP = 4993 TIME(PS) = 4.993 TEMP(K) = 390.16 PRESS = 0.0 Etot = 5.4741 EKtot = 2.3259 EPtot = 3.1481 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1096 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2577 EAMBER (non-restraint) = -0.1096 ------------------------------------------------------------------------------ NSTEP = 4994 TIME(PS) = 4.994 TEMP(K) = 388.30 PRESS = 0.0 Etot = 5.4681 EKtot = 2.3149 EPtot = 3.1532 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1095 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2628 EAMBER (non-restraint) = -0.1095 ------------------------------------------------------------------------------ NSTEP = 4995 TIME(PS) = 4.995 TEMP(K) = 368.46 PRESS = 0.0 Etot = 5.3547 EKtot = 2.1966 EPtot = 3.1581 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1094 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2676 EAMBER (non-restraint) = -0.1094 ------------------------------------------------------------------------------ NSTEP = 4996 TIME(PS) = 4.996 TEMP(K) = 356.49 PRESS = 0.0 Etot = 5.2879 EKtot = 2.1253 EPtot = 3.1626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1093 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2719 EAMBER (non-restraint) = -0.1093 ------------------------------------------------------------------------------ NSTEP = 4997 TIME(PS) = 4.997 TEMP(K) = 347.25 PRESS = 0.0 Etot = 5.2372 EKtot = 2.0702 EPtot = 3.1670 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1092 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2762 EAMBER (non-restraint) = -0.1092 ------------------------------------------------------------------------------ NSTEP = 4998 TIME(PS) = 4.998 TEMP(K) = 340.24 PRESS = 0.0 Etot = 5.1997 EKtot = 2.0284 EPtot = 3.1714 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1091 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2805 EAMBER (non-restraint) = -0.1091 ------------------------------------------------------------------------------ NSTEP = 4999 TIME(PS) = 4.999 TEMP(K) = 350.18 PRESS = 0.0 Etot = 5.2634 EKtot = 2.0876 EPtot = 3.1757 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1090 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2847 EAMBER (non-restraint) = -0.1090 ------------------------------------------------------------------------------ | RE_POSITION Moving by 1.892228 1.520658 1.730658 NSTEP = 5000 TIME(PS) = 5.000 TEMP(K) = 361.91 PRESS = 0.0 Etot = 5.3379 EKtot = 2.1576 EPtot = 3.1803 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1089 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2892 EAMBER (non-restraint) = -0.1089 ------------------------------------------------------------------------------ NSTEP = 5001 TIME(PS) = 5.001 TEMP(K) = 378.44 PRESS = 0.0 Etot = 2.4818 EKtot = 2.2561 EPtot = 0.2256 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3345 EAMBER (non-restraint) = -0.1088 ------------------------------------------------------------------------------ NSTEP = 5002 TIME(PS) = 5.002 TEMP(K) = 397.78 PRESS = 0.0 Etot = 2.5958 EKtot = 2.3714 EPtot = 0.2244 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1087 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3331 EAMBER (non-restraint) = -0.1087 ------------------------------------------------------------------------------ NSTEP = 5003 TIME(PS) = 5.003 TEMP(K) = 398.01 PRESS = 0.0 Etot = 2.5958 EKtot = 2.3727 EPtot = 0.2231 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1087 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3317 EAMBER (non-restraint) = -0.1087 ------------------------------------------------------------------------------ NSTEP = 5004 TIME(PS) = 5.004 TEMP(K) = 378.71 PRESS = 0.0 Etot = 2.4796 EKtot = 2.2577 EPtot = 0.2219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1086 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3304 EAMBER (non-restraint) = -0.1086 ------------------------------------------------------------------------------ NSTEP = 5005 TIME(PS) = 5.005 TEMP(K) = 368.68 PRESS = 0.0 Etot = 2.4188 EKtot = 2.1979 EPtot = 0.2209 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3293 EAMBER (non-restraint) = -0.1085 ------------------------------------------------------------------------------ NSTEP = 5006 TIME(PS) = 5.006 TEMP(K) = 367.23 PRESS = 0.0 Etot = 2.4091 EKtot = 2.1893 EPtot = 0.2198 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3282 EAMBER (non-restraint) = -0.1083 ------------------------------------------------------------------------------ NSTEP = 5007 TIME(PS) = 5.007 TEMP(K) = 366.97 PRESS = 0.0 Etot = 2.4065 EKtot = 2.1877 EPtot = 0.2188 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3271 EAMBER (non-restraint) = -0.1082 ------------------------------------------------------------------------------ NSTEP = 5008 TIME(PS) = 5.008 TEMP(K) = 371.98 PRESS = 0.0 Etot = 2.4355 EKtot = 2.2176 EPtot = 0.2179 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1081 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3260 EAMBER (non-restraint) = -0.1081 ------------------------------------------------------------------------------ NSTEP = 5009 TIME(PS) = 5.009 TEMP(K) = 370.63 PRESS = 0.0 Etot = 2.4265 EKtot = 2.2095 EPtot = 0.2169 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1080 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3249 EAMBER (non-restraint) = -0.1080 ------------------------------------------------------------------------------ NSTEP = 5010 TIME(PS) = 5.010 TEMP(K) = 379.98 PRESS = 0.0 Etot = 2.4812 EKtot = 2.2653 EPtot = 0.2159 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3238 EAMBER (non-restraint) = -0.1079 ------------------------------------------------------------------------------ NSTEP = 5011 TIME(PS) = 5.011 TEMP(K) = 391.61 PRESS = 0.0 Etot = 2.5494 EKtot = 2.3346 EPtot = 0.2148 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3226 EAMBER (non-restraint) = -0.1078 ------------------------------------------------------------------------------ NSTEP = 5012 TIME(PS) = 5.012 TEMP(K) = 376.30 PRESS = 0.0 Etot = 2.4571 EKtot = 2.2433 EPtot = 0.2137 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3214 EAMBER (non-restraint) = -0.1077 ------------------------------------------------------------------------------ NSTEP = 5013 TIME(PS) = 5.013 TEMP(K) = 375.29 PRESS = 0.0 Etot = 2.4500 EKtot = 2.2373 EPtot = 0.2127 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3203 EAMBER (non-restraint) = -0.1076 ------------------------------------------------------------------------------ NSTEP = 5014 TIME(PS) = 5.014 TEMP(K) = 388.94 PRESS = 0.0 Etot = 2.5303 EKtot = 2.3187 EPtot = 0.2116 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3191 EAMBER (non-restraint) = -0.1075 ------------------------------------------------------------------------------ NSTEP = 5015 TIME(PS) = 5.015 TEMP(K) = 390.63 PRESS = 0.0 Etot = 2.5394 EKtot = 2.3288 EPtot = 0.2106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1074 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3180 EAMBER (non-restraint) = -0.1074 ------------------------------------------------------------------------------ NSTEP = 5016 TIME(PS) = 5.016 TEMP(K) = 411.41 PRESS = 0.0 Etot = 2.6622 EKtot = 2.4526 EPtot = 0.2095 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3169 EAMBER (non-restraint) = -0.1073 ------------------------------------------------------------------------------ NSTEP = 5017 TIME(PS) = 5.017 TEMP(K) = 435.45 PRESS = 0.0 Etot = 2.8044 EKtot = 2.5960 EPtot = 0.2084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3157 EAMBER (non-restraint) = -0.1072 ------------------------------------------------------------------------------ NSTEP = 5018 TIME(PS) = 5.018 TEMP(K) = 426.37 PRESS = 0.0 Etot = 2.7491 EKtot = 2.5418 EPtot = 0.2073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3145 EAMBER (non-restraint) = -0.1071 ------------------------------------------------------------------------------ NSTEP = 5019 TIME(PS) = 5.019 TEMP(K) = 408.52 PRESS = 0.0 Etot = 2.6416 EKtot = 2.4354 EPtot = 0.2062 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3132 EAMBER (non-restraint) = -0.1071 ------------------------------------------------------------------------------ NSTEP = 5020 TIME(PS) = 5.020 TEMP(K) = 402.41 PRESS = 0.0 Etot = 2.6040 EKtot = 2.3990 EPtot = 0.2050 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1070 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3120 EAMBER (non-restraint) = -0.1070 ------------------------------------------------------------------------------ NSTEP = 5021 TIME(PS) = 5.021 TEMP(K) = 404.63 PRESS = 0.0 Etot = 2.6159 EKtot = 2.4122 EPtot = 0.2037 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3107 EAMBER (non-restraint) = -0.1069 ------------------------------------------------------------------------------ NSTEP = 5022 TIME(PS) = 5.022 TEMP(K) = 399.07 PRESS = 0.0 Etot = 2.5816 EKtot = 2.3791 EPtot = 0.2025 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3094 EAMBER (non-restraint) = -0.1069 ------------------------------------------------------------------------------ NSTEP = 5023 TIME(PS) = 5.023 TEMP(K) = 391.31 PRESS = 0.0 Etot = 2.5341 EKtot = 2.3328 EPtot = 0.2013 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3081 EAMBER (non-restraint) = -0.1068 ------------------------------------------------------------------------------ NSTEP = 5024 TIME(PS) = 5.024 TEMP(K) = 391.78 PRESS = 0.0 Etot = 2.5357 EKtot = 2.3356 EPtot = 0.2000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3068 EAMBER (non-restraint) = -0.1068 ------------------------------------------------------------------------------ NSTEP = 5025 TIME(PS) = 5.025 TEMP(K) = 401.60 PRESS = 0.0 Etot = 2.5928 EKtot = 2.3942 EPtot = 0.1986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3054 EAMBER (non-restraint) = -0.1068 ------------------------------------------------------------------------------ NSTEP = 5026 TIME(PS) = 5.026 TEMP(K) = 417.48 PRESS = 0.0 Etot = 2.6860 EKtot = 2.4889 EPtot = 0.1971 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3039 EAMBER (non-restraint) = -0.1068 ------------------------------------------------------------------------------ NSTEP = 5027 TIME(PS) = 5.027 TEMP(K) = 422.61 PRESS = 0.0 Etot = 2.7150 EKtot = 2.5194 EPtot = 0.1955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3023 EAMBER (non-restraint) = -0.1068 ------------------------------------------------------------------------------ NSTEP = 5028 TIME(PS) = 5.028 TEMP(K) = 428.42 PRESS = 0.0 Etot = 2.7480 EKtot = 2.5541 EPtot = 0.1940 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3007 EAMBER (non-restraint) = -0.1068 ------------------------------------------------------------------------------ NSTEP = 5029 TIME(PS) = 5.029 TEMP(K) = 440.01 PRESS = 0.0 Etot = 2.8155 EKtot = 2.6231 EPtot = 0.1924 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2991 EAMBER (non-restraint) = -0.1068 ------------------------------------------------------------------------------ NSTEP = 5030 TIME(PS) = 5.030 TEMP(K) = 462.68 PRESS = 0.0 Etot = 2.9490 EKtot = 2.7583 EPtot = 0.1907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2975 EAMBER (non-restraint) = -0.1067 ------------------------------------------------------------------------------ NSTEP = 5031 TIME(PS) = 5.031 TEMP(K) = 470.64 PRESS = 0.0 Etot = 2.9948 EKtot = 2.8058 EPtot = 0.1891 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2958 EAMBER (non-restraint) = -0.1067 ------------------------------------------------------------------------------ NSTEP = 5032 TIME(PS) = 5.032 TEMP(K) = 459.95 PRESS = 0.0 Etot = 2.9294 EKtot = 2.7420 EPtot = 0.1874 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2941 EAMBER (non-restraint) = -0.1067 ------------------------------------------------------------------------------ NSTEP = 5033 TIME(PS) = 5.033 TEMP(K) = 454.31 PRESS = 0.0 Etot = 2.8942 EKtot = 2.7084 EPtot = 0.1858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2926 EAMBER (non-restraint) = -0.1067 ------------------------------------------------------------------------------ NSTEP = 5034 TIME(PS) = 5.034 TEMP(K) = 454.51 PRESS = 0.0 Etot = 2.8940 EKtot = 2.7096 EPtot = 0.1844 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2911 EAMBER (non-restraint) = -0.1067 ------------------------------------------------------------------------------ NSTEP = 5035 TIME(PS) = 5.035 TEMP(K) = 446.84 PRESS = 0.0 Etot = 2.8469 EKtot = 2.6639 EPtot = 0.1830 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2897 EAMBER (non-restraint) = -0.1067 ------------------------------------------------------------------------------ NSTEP = 5036 TIME(PS) = 5.036 TEMP(K) = 449.95 PRESS = 0.0 Etot = 2.8641 EKtot = 2.6824 EPtot = 0.1817 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2884 EAMBER (non-restraint) = -0.1067 ------------------------------------------------------------------------------ NSTEP = 5037 TIME(PS) = 5.037 TEMP(K) = 467.86 PRESS = 0.0 Etot = 2.9695 EKtot = 2.7892 EPtot = 0.1803 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2870 EAMBER (non-restraint) = -0.1067 ------------------------------------------------------------------------------ NSTEP = 5038 TIME(PS) = 5.038 TEMP(K) = 472.68 PRESS = 0.0 Etot = 2.9969 EKtot = 2.8179 EPtot = 0.1790 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2856 EAMBER (non-restraint) = -0.1066 ------------------------------------------------------------------------------ NSTEP = 5039 TIME(PS) = 5.039 TEMP(K) = 470.33 PRESS = 0.0 Etot = 2.9816 EKtot = 2.8039 EPtot = 0.1777 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2843 EAMBER (non-restraint) = -0.1066 ------------------------------------------------------------------------------ NSTEP = 5040 TIME(PS) = 5.040 TEMP(K) = 478.99 PRESS = 0.0 Etot = 3.0319 EKtot = 2.8555 EPtot = 0.1764 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2829 EAMBER (non-restraint) = -0.1066 ------------------------------------------------------------------------------ NSTEP = 5041 TIME(PS) = 5.041 TEMP(K) = 501.02 PRESS = 0.0 Etot = 3.1619 EKtot = 2.9869 EPtot = 0.1750 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2815 EAMBER (non-restraint) = -0.1065 ------------------------------------------------------------------------------ NSTEP = 5042 TIME(PS) = 5.042 TEMP(K) = 517.00 PRESS = 0.0 Etot = 3.2557 EKtot = 3.0821 EPtot = 0.1736 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2801 EAMBER (non-restraint) = -0.1065 ------------------------------------------------------------------------------ NSTEP = 5043 TIME(PS) = 5.043 TEMP(K) = 514.34 PRESS = 0.0 Etot = 3.2385 EKtot = 3.0663 EPtot = 0.1722 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2787 EAMBER (non-restraint) = -0.1065 ------------------------------------------------------------------------------ NSTEP = 5044 TIME(PS) = 5.044 TEMP(K) = 512.70 PRESS = 0.0 Etot = 3.2274 EKtot = 3.0565 EPtot = 0.1710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1064 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2774 EAMBER (non-restraint) = -0.1064 ------------------------------------------------------------------------------ NSTEP = 5045 TIME(PS) = 5.045 TEMP(K) = 511.60 PRESS = 0.0 Etot = 3.2195 EKtot = 3.0499 EPtot = 0.1696 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1064 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2760 EAMBER (non-restraint) = -0.1064 ------------------------------------------------------------------------------ NSTEP = 5046 TIME(PS) = 5.046 TEMP(K) = 507.11 PRESS = 0.0 Etot = 3.1915 EKtot = 3.0232 EPtot = 0.1683 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1064 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2747 EAMBER (non-restraint) = -0.1064 ------------------------------------------------------------------------------ NSTEP = 5047 TIME(PS) = 5.047 TEMP(K) = 497.05 PRESS = 0.0 Etot = 3.1303 EKtot = 2.9632 EPtot = 0.1671 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1063 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2734 EAMBER (non-restraint) = -0.1063 ------------------------------------------------------------------------------ NSTEP = 5048 TIME(PS) = 5.048 TEMP(K) = 482.76 PRESS = 0.0 Etot = 3.0440 EKtot = 2.8780 EPtot = 0.1659 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1063 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2722 EAMBER (non-restraint) = -0.1063 ------------------------------------------------------------------------------ NSTEP = 5049 TIME(PS) = 5.049 TEMP(K) = 485.78 PRESS = 0.0 Etot = 3.0607 EKtot = 2.8960 EPtot = 0.1647 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1063 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2710 EAMBER (non-restraint) = -0.1063 ------------------------------------------------------------------------------ NSTEP = 5050 TIME(PS) = 5.050 TEMP(K) = 482.79 PRESS = 0.0 Etot = 3.0417 EKtot = 2.8782 EPtot = 0.1635 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2697 EAMBER (non-restraint) = -0.1062 ------------------------------------------------------------------------------ NSTEP = 5051 TIME(PS) = 5.051 TEMP(K) = 467.93 PRESS = 0.0 Etot = 2.9519 EKtot = 2.7896 EPtot = 0.1623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2685 EAMBER (non-restraint) = -0.1062 ------------------------------------------------------------------------------ NSTEP = 5052 TIME(PS) = 5.052 TEMP(K) = 461.12 PRESS = 0.0 Etot = 2.9103 EKtot = 2.7490 EPtot = 0.1612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2674 EAMBER (non-restraint) = -0.1062 ------------------------------------------------------------------------------ NSTEP = 5053 TIME(PS) = 5.053 TEMP(K) = 462.06 PRESS = 0.0 Etot = 2.9148 EKtot = 2.7546 EPtot = 0.1601 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2663 EAMBER (non-restraint) = -0.1062 ------------------------------------------------------------------------------ NSTEP = 5054 TIME(PS) = 5.054 TEMP(K) = 459.17 PRESS = 0.0 Etot = 2.8964 EKtot = 2.7374 EPtot = 0.1591 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2652 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5055 TIME(PS) = 5.055 TEMP(K) = 458.06 PRESS = 0.0 Etot = 2.8887 EKtot = 2.7308 EPtot = 0.1579 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2640 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5056 TIME(PS) = 5.056 TEMP(K) = 453.34 PRESS = 0.0 Etot = 2.8592 EKtot = 2.7026 EPtot = 0.1566 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2627 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5057 TIME(PS) = 5.057 TEMP(K) = 455.38 PRESS = 0.0 Etot = 2.8701 EKtot = 2.7148 EPtot = 0.1553 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2615 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5058 TIME(PS) = 5.058 TEMP(K) = 479.03 PRESS = 0.0 Etot = 3.0098 EKtot = 2.8558 EPtot = 0.1540 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2602 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5059 TIME(PS) = 5.059 TEMP(K) = 492.06 PRESS = 0.0 Etot = 3.0862 EKtot = 2.9334 EPtot = 0.1527 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2589 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5060 TIME(PS) = 5.060 TEMP(K) = 472.15 PRESS = 0.0 Etot = 2.9662 EKtot = 2.8147 EPtot = 0.1515 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2576 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5061 TIME(PS) = 5.061 TEMP(K) = 452.76 PRESS = 0.0 Etot = 2.8495 EKtot = 2.6991 EPtot = 0.1504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2565 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5062 TIME(PS) = 5.062 TEMP(K) = 437.47 PRESS = 0.0 Etot = 2.7571 EKtot = 2.6080 EPtot = 0.1491 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2552 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5063 TIME(PS) = 5.063 TEMP(K) = 418.09 PRESS = 0.0 Etot = 2.6404 EKtot = 2.4925 EPtot = 0.1479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2540 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5064 TIME(PS) = 5.064 TEMP(K) = 432.99 PRESS = 0.0 Etot = 2.7279 EKtot = 2.5813 EPtot = 0.1466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2527 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5065 TIME(PS) = 5.065 TEMP(K) = 448.16 PRESS = 0.0 Etot = 2.8171 EKtot = 2.6718 EPtot = 0.1453 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2515 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5066 TIME(PS) = 5.066 TEMP(K) = 433.15 PRESS = 0.0 Etot = 2.7263 EKtot = 2.5823 EPtot = 0.1440 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2502 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5067 TIME(PS) = 5.067 TEMP(K) = 429.20 PRESS = 0.0 Etot = 2.7016 EKtot = 2.5587 EPtot = 0.1429 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2490 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5068 TIME(PS) = 5.068 TEMP(K) = 435.01 PRESS = 0.0 Etot = 2.7352 EKtot = 2.5933 EPtot = 0.1419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2480 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5069 TIME(PS) = 5.069 TEMP(K) = 439.60 PRESS = 0.0 Etot = 2.7616 EKtot = 2.6207 EPtot = 0.1409 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2470 EAMBER (non-restraint) = -0.1061 ------------------------------------------------------------------------------ NSTEP = 5070 TIME(PS) = 5.070 TEMP(K) = 449.94 PRESS = 0.0 Etot = 2.8223 EKtot = 2.6823 EPtot = 0.1399 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1060 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2459 EAMBER (non-restraint) = -0.1060 ------------------------------------------------------------------------------ NSTEP = 5071 TIME(PS) = 5.071 TEMP(K) = 459.27 PRESS = 0.0 Etot = 2.8769 EKtot = 2.7380 EPtot = 0.1389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1060 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2449 EAMBER (non-restraint) = -0.1060 ------------------------------------------------------------------------------ NSTEP = 5072 TIME(PS) = 5.072 TEMP(K) = 453.20 PRESS = 0.0 Etot = 2.8396 EKtot = 2.7018 EPtot = 0.1379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1060 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2438 EAMBER (non-restraint) = -0.1060 ------------------------------------------------------------------------------ NSTEP = 5073 TIME(PS) = 5.073 TEMP(K) = 449.83 PRESS = 0.0 Etot = 2.8185 EKtot = 2.6817 EPtot = 0.1368 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1059 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2428 EAMBER (non-restraint) = -0.1059 ------------------------------------------------------------------------------ NSTEP = 5074 TIME(PS) = 5.074 TEMP(K) = 468.52 PRESS = 0.0 Etot = 2.9288 EKtot = 2.7931 EPtot = 0.1357 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1059 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2417 EAMBER (non-restraint) = -0.1059 ------------------------------------------------------------------------------ NSTEP = 5075 TIME(PS) = 5.075 TEMP(K) = 485.33 PRESS = 0.0 Etot = 3.0279 EKtot = 2.8933 EPtot = 0.1346 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1059 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2405 EAMBER (non-restraint) = -0.1059 ------------------------------------------------------------------------------ NSTEP = 5076 TIME(PS) = 5.076 TEMP(K) = 502.24 PRESS = 0.0 Etot = 3.1275 EKtot = 2.9941 EPtot = 0.1334 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1059 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2393 EAMBER (non-restraint) = -0.1059 ------------------------------------------------------------------------------ NSTEP = 5077 TIME(PS) = 5.077 TEMP(K) = 510.30 PRESS = 0.0 Etot = 3.1744 EKtot = 3.0422 EPtot = 0.1322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1059 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2381 EAMBER (non-restraint) = -0.1059 ------------------------------------------------------------------------------ NSTEP = 5078 TIME(PS) = 5.078 TEMP(K) = 518.02 PRESS = 0.0 Etot = 3.2194 EKtot = 3.0882 EPtot = 0.1312 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1059 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2370 EAMBER (non-restraint) = -0.1059 ------------------------------------------------------------------------------ NSTEP = 5079 TIME(PS) = 5.079 TEMP(K) = 532.44 PRESS = 0.0 Etot = 3.3044 EKtot = 3.1742 EPtot = 0.1302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1058 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2360 EAMBER (non-restraint) = -0.1058 ------------------------------------------------------------------------------ NSTEP = 5080 TIME(PS) = 5.080 TEMP(K) = 554.52 PRESS = 0.0 Etot = 3.4351 EKtot = 3.3058 EPtot = 0.1293 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1058 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2351 EAMBER (non-restraint) = -0.1058 ------------------------------------------------------------------------------ NSTEP = 5081 TIME(PS) = 5.081 TEMP(K) = 581.38 PRESS = 0.0 Etot = 3.5943 EKtot = 3.4659 EPtot = 0.1283 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1058 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2341 EAMBER (non-restraint) = -0.1058 ------------------------------------------------------------------------------ NSTEP = 5082 TIME(PS) = 5.082 TEMP(K) = 593.98 PRESS = 0.0 Etot = 3.6684 EKtot = 3.5411 EPtot = 0.1273 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1058 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2331 EAMBER (non-restraint) = -0.1058 ------------------------------------------------------------------------------ NSTEP = 5083 TIME(PS) = 5.083 TEMP(K) = 590.91 PRESS = 0.0 Etot = 3.6491 EKtot = 3.5227 EPtot = 0.1264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1057 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2321 EAMBER (non-restraint) = -0.1057 ------------------------------------------------------------------------------ NSTEP = 5084 TIME(PS) = 5.084 TEMP(K) = 594.57 PRESS = 0.0 Etot = 3.6700 EKtot = 3.5446 EPtot = 0.1254 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1057 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2311 EAMBER (non-restraint) = -0.1057 ------------------------------------------------------------------------------ NSTEP = 5085 TIME(PS) = 5.085 TEMP(K) = 606.84 PRESS = 0.0 Etot = 3.7422 EKtot = 3.6177 EPtot = 0.1245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1057 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2301 EAMBER (non-restraint) = -0.1057 ------------------------------------------------------------------------------ NSTEP = 5086 TIME(PS) = 5.086 TEMP(K) = 631.84 PRESS = 0.0 Etot = 3.8903 EKtot = 3.7668 EPtot = 0.1235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1056 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2292 EAMBER (non-restraint) = -0.1056 ------------------------------------------------------------------------------ NSTEP = 5087 TIME(PS) = 5.087 TEMP(K) = 644.79 PRESS = 0.0 Etot = 3.9665 EKtot = 3.8440 EPtot = 0.1226 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1056 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2282 EAMBER (non-restraint) = -0.1056 ------------------------------------------------------------------------------ NSTEP = 5088 TIME(PS) = 5.088 TEMP(K) = 619.13 PRESS = 0.0 Etot = 3.8126 EKtot = 3.6910 EPtot = 0.1216 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1056 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2272 EAMBER (non-restraint) = -0.1056 ------------------------------------------------------------------------------ NSTEP = 5089 TIME(PS) = 5.089 TEMP(K) = 606.29 PRESS = 0.0 Etot = 3.7351 EKtot = 3.6144 EPtot = 0.1207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1055 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2262 EAMBER (non-restraint) = -0.1055 ------------------------------------------------------------------------------ NSTEP = 5090 TIME(PS) = 5.090 TEMP(K) = 617.28 PRESS = 0.0 Etot = 3.7997 EKtot = 3.6800 EPtot = 0.1197 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1055 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2252 EAMBER (non-restraint) = -0.1055 ------------------------------------------------------------------------------ NSTEP = 5091 TIME(PS) = 5.091 TEMP(K) = 615.87 PRESS = 0.0 Etot = 3.7904 EKtot = 3.6715 EPtot = 0.1189 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1054 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2243 EAMBER (non-restraint) = -0.1054 ------------------------------------------------------------------------------ NSTEP = 5092 TIME(PS) = 5.092 TEMP(K) = 605.19 PRESS = 0.0 Etot = 3.7259 EKtot = 3.6079 EPtot = 0.1181 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1054 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2234 EAMBER (non-restraint) = -0.1054 ------------------------------------------------------------------------------ NSTEP = 5093 TIME(PS) = 5.093 TEMP(K) = 600.59 PRESS = 0.0 Etot = 3.6978 EKtot = 3.5805 EPtot = 0.1173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1053 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2226 EAMBER (non-restraint) = -0.1053 ------------------------------------------------------------------------------ NSTEP = 5094 TIME(PS) = 5.094 TEMP(K) = 597.87 PRESS = 0.0 Etot = 3.6809 EKtot = 3.5642 EPtot = 0.1166 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1053 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2219 EAMBER (non-restraint) = -0.1053 ------------------------------------------------------------------------------ NSTEP = 5095 TIME(PS) = 5.095 TEMP(K) = 610.48 PRESS = 0.0 Etot = 3.7554 EKtot = 3.6394 EPtot = 0.1160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1052 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2212 EAMBER (non-restraint) = -0.1052 ------------------------------------------------------------------------------ NSTEP = 5096 TIME(PS) = 5.096 TEMP(K) = 641.81 PRESS = 0.0 Etot = 3.9414 EKtot = 3.8262 EPtot = 0.1152 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1051 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2204 EAMBER (non-restraint) = -0.1051 ------------------------------------------------------------------------------ NSTEP = 5097 TIME(PS) = 5.097 TEMP(K) = 655.24 PRESS = 0.0 Etot = 4.0208 EKtot = 3.9063 EPtot = 0.1145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1051 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2196 EAMBER (non-restraint) = -0.1051 ------------------------------------------------------------------------------ NSTEP = 5098 TIME(PS) = 5.098 TEMP(K) = 639.24 PRESS = 0.0 Etot = 3.9247 EKtot = 3.8109 EPtot = 0.1138 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1050 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2188 EAMBER (non-restraint) = -0.1050 ------------------------------------------------------------------------------ NSTEP = 5099 TIME(PS) = 5.099 TEMP(K) = 648.34 PRESS = 0.0 Etot = 3.9782 EKtot = 3.8651 EPtot = 0.1131 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1050 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2181 EAMBER (non-restraint) = -0.1050 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 5.100 TEMP(K) = 632.75 PRESS = 0.0 Etot = 3.8846 EKtot = 3.7722 EPtot = 0.1124 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1049 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2174 EAMBER (non-restraint) = -0.1049 ------------------------------------------------------------------------------ NSTEP = 5101 TIME(PS) = 5.101 TEMP(K) = 607.93 PRESS = 0.0 Etot = 3.7360 EKtot = 3.6242 EPtot = 0.1118 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1049 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2167 EAMBER (non-restraint) = -0.1049 ------------------------------------------------------------------------------ NSTEP = 5102 TIME(PS) = 5.102 TEMP(K) = 622.39 PRESS = 0.0 Etot = 3.8215 EKtot = 3.7104 EPtot = 0.1111 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1049 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2159 EAMBER (non-restraint) = -0.1049 ------------------------------------------------------------------------------ NSTEP = 5103 TIME(PS) = 5.103 TEMP(K) = 642.41 PRESS = 0.0 Etot = 3.9402 EKtot = 3.8298 EPtot = 0.1104 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1048 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2152 EAMBER (non-restraint) = -0.1048 ------------------------------------------------------------------------------ NSTEP = 5104 TIME(PS) = 5.104 TEMP(K) = 650.09 PRESS = 0.0 Etot = 3.9853 EKtot = 3.8756 EPtot = 0.1098 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1048 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2145 EAMBER (non-restraint) = -0.1048 ------------------------------------------------------------------------------ NSTEP = 5105 TIME(PS) = 5.105 TEMP(K) = 632.42 PRESS = 0.0 Etot = 3.8793 EKtot = 3.7702 EPtot = 0.1091 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1047 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2139 EAMBER (non-restraint) = -0.1047 ------------------------------------------------------------------------------ NSTEP = 5106 TIME(PS) = 5.106 TEMP(K) = 616.87 PRESS = 0.0 Etot = 3.7860 EKtot = 3.6775 EPtot = 0.1085 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1047 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2132 EAMBER (non-restraint) = -0.1047 ------------------------------------------------------------------------------ NSTEP = 5107 TIME(PS) = 5.107 TEMP(K) = 612.34 PRESS = 0.0 Etot = 3.7584 EKtot = 3.6505 EPtot = 0.1078 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1046 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2125 EAMBER (non-restraint) = -0.1046 ------------------------------------------------------------------------------ NSTEP = 5108 TIME(PS) = 5.108 TEMP(K) = 619.12 PRESS = 0.0 Etot = 3.7981 EKtot = 3.6909 EPtot = 0.1072 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1046 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2118 EAMBER (non-restraint) = -0.1046 ------------------------------------------------------------------------------ NSTEP = 5109 TIME(PS) = 5.109 TEMP(K) = 629.62 PRESS = 0.0 Etot = 3.8600 EKtot = 3.7535 EPtot = 0.1064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1046 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2110 EAMBER (non-restraint) = -0.1046 ------------------------------------------------------------------------------ NSTEP = 5110 TIME(PS) = 5.110 TEMP(K) = 647.56 PRESS = 0.0 Etot = 3.9661 EKtot = 3.8605 EPtot = 0.1056 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1045 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2102 EAMBER (non-restraint) = -0.1045 ------------------------------------------------------------------------------ NSTEP = 5111 TIME(PS) = 5.111 TEMP(K) = 667.41 PRESS = 0.0 Etot = 4.0836 EKtot = 3.9788 EPtot = 0.1048 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1045 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2093 EAMBER (non-restraint) = -0.1045 ------------------------------------------------------------------------------ NSTEP = 5112 TIME(PS) = 5.112 TEMP(K) = 663.87 PRESS = 0.0 Etot = 4.0617 EKtot = 3.9577 EPtot = 0.1040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1045 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2084 EAMBER (non-restraint) = -0.1045 ------------------------------------------------------------------------------ NSTEP = 5113 TIME(PS) = 5.113 TEMP(K) = 676.59 PRESS = 0.0 Etot = 4.1367 EKtot = 4.0335 EPtot = 0.1032 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1044 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2076 EAMBER (non-restraint) = -0.1044 ------------------------------------------------------------------------------ NSTEP = 5114 TIME(PS) = 5.114 TEMP(K) = 696.76 PRESS = 0.0 Etot = 4.2560 EKtot = 4.1538 EPtot = 0.1022 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1044 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2066 EAMBER (non-restraint) = -0.1044 ------------------------------------------------------------------------------ NSTEP = 5115 TIME(PS) = 5.115 TEMP(K) = 676.03 PRESS = 0.0 Etot = 4.1315 EKtot = 4.0302 EPtot = 0.1013 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1044 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2056 EAMBER (non-restraint) = -0.1044 ------------------------------------------------------------------------------ NSTEP = 5116 TIME(PS) = 5.116 TEMP(K) = 670.14 PRESS = 0.0 Etot = 4.0954 EKtot = 3.9951 EPtot = 0.1003 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1044 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2047 EAMBER (non-restraint) = -0.1044 ------------------------------------------------------------------------------ NSTEP = 5117 TIME(PS) = 5.117 TEMP(K) = 695.42 PRESS = 0.0 Etot = 4.2452 EKtot = 4.1458 EPtot = 0.0994 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1044 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2037 EAMBER (non-restraint) = -0.1044 ------------------------------------------------------------------------------ NSTEP = 5118 TIME(PS) = 5.118 TEMP(K) = 711.03 PRESS = 0.0 Etot = 4.3373 EKtot = 4.2389 EPtot = 0.0984 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1043 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2027 EAMBER (non-restraint) = -0.1043 ------------------------------------------------------------------------------ NSTEP = 5119 TIME(PS) = 5.119 TEMP(K) = 726.54 PRESS = 0.0 Etot = 4.4288 EKtot = 4.3313 EPtot = 0.0975 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1043 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2018 EAMBER (non-restraint) = -0.1043 ------------------------------------------------------------------------------ NSTEP = 5120 TIME(PS) = 5.120 TEMP(K) = 732.63 PRESS = 0.0 Etot = 4.4642 EKtot = 4.3676 EPtot = 0.0966 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1043 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2009 EAMBER (non-restraint) = -0.1043 ------------------------------------------------------------------------------ NSTEP = 5121 TIME(PS) = 5.121 TEMP(K) = 741.64 PRESS = 0.0 Etot = 4.5171 EKtot = 4.4213 EPtot = 0.0957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1043 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2000 EAMBER (non-restraint) = -0.1043 ------------------------------------------------------------------------------ NSTEP = 5122 TIME(PS) = 5.122 TEMP(K) = 756.66 PRESS = 0.0 Etot = 4.6058 EKtot = 4.5109 EPtot = 0.0949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1042 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1992 EAMBER (non-restraint) = -0.1042 ------------------------------------------------------------------------------ NSTEP = 5123 TIME(PS) = 5.123 TEMP(K) = 778.23 PRESS = 0.0 Etot = 4.7336 EKtot = 4.6395 EPtot = 0.0942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1042 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1984 EAMBER (non-restraint) = -0.1042 ------------------------------------------------------------------------------ NSTEP = 5124 TIME(PS) = 5.124 TEMP(K) = 799.29 PRESS = 0.0 Etot = 4.8585 EKtot = 4.7650 EPtot = 0.0935 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1041 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1976 EAMBER (non-restraint) = -0.1041 ------------------------------------------------------------------------------ NSTEP = 5125 TIME(PS) = 5.125 TEMP(K) = 801.01 PRESS = 0.0 Etot = 4.8681 EKtot = 4.7753 EPtot = 0.0928 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1041 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1969 EAMBER (non-restraint) = -0.1041 ------------------------------------------------------------------------------ NSTEP = 5126 TIME(PS) = 5.126 TEMP(K) = 805.63 PRESS = 0.0 Etot = 4.8950 EKtot = 4.8028 EPtot = 0.0922 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1040 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1962 EAMBER (non-restraint) = -0.1040 ------------------------------------------------------------------------------ NSTEP = 5127 TIME(PS) = 5.127 TEMP(K) = 807.70 PRESS = 0.0 Etot = 4.9067 EKtot = 4.8151 EPtot = 0.0915 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1040 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1955 EAMBER (non-restraint) = -0.1040 ------------------------------------------------------------------------------ NSTEP = 5128 TIME(PS) = 5.128 TEMP(K) = 831.42 PRESS = 0.0 Etot = 5.0474 EKtot = 4.9566 EPtot = 0.0908 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1039 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1947 EAMBER (non-restraint) = -0.1039 ------------------------------------------------------------------------------ NSTEP = 5129 TIME(PS) = 5.129 TEMP(K) = 868.83 PRESS = 0.0 Etot = 5.2696 EKtot = 5.1796 EPtot = 0.0900 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1039 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1939 EAMBER (non-restraint) = -0.1039 ------------------------------------------------------------------------------ NSTEP = 5130 TIME(PS) = 5.130 TEMP(K) = 883.62 PRESS = 0.0 Etot = 5.3570 EKtot = 5.2678 EPtot = 0.0892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1038 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1931 EAMBER (non-restraint) = -0.1038 ------------------------------------------------------------------------------ NSTEP = 5131 TIME(PS) = 5.131 TEMP(K) = 886.18 PRESS = 0.0 Etot = 5.3715 EKtot = 5.2831 EPtot = 0.0885 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1038 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1923 EAMBER (non-restraint) = -0.1038 ------------------------------------------------------------------------------ NSTEP = 5132 TIME(PS) = 5.132 TEMP(K) = 881.12 PRESS = 0.0 Etot = 5.3405 EKtot = 5.2528 EPtot = 0.0877 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1037 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1914 EAMBER (non-restraint) = -0.1037 ------------------------------------------------------------------------------ NSTEP = 5133 TIME(PS) = 5.133 TEMP(K) = 874.31 PRESS = 0.0 Etot = 5.2991 EKtot = 5.2123 EPtot = 0.0868 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1037 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1905 EAMBER (non-restraint) = -0.1037 ------------------------------------------------------------------------------ NSTEP = 5134 TIME(PS) = 5.134 TEMP(K) = 879.55 PRESS = 0.0 Etot = 5.3295 EKtot = 5.2435 EPtot = 0.0860 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1036 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1896 EAMBER (non-restraint) = -0.1036 ------------------------------------------------------------------------------ NSTEP = 5135 TIME(PS) = 5.135 TEMP(K) = 877.94 PRESS = 0.0 Etot = 5.3191 EKtot = 5.2339 EPtot = 0.0852 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1036 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1888 EAMBER (non-restraint) = -0.1036 ------------------------------------------------------------------------------ NSTEP = 5136 TIME(PS) = 5.136 TEMP(K) = 863.05 PRESS = 0.0 Etot = 5.2295 EKtot = 5.1451 EPtot = 0.0844 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1036 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1879 EAMBER (non-restraint) = -0.1036 ------------------------------------------------------------------------------ NSTEP = 5137 TIME(PS) = 5.137 TEMP(K) = 850.72 PRESS = 0.0 Etot = 5.1552 EKtot = 5.0716 EPtot = 0.0835 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1035 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1871 EAMBER (non-restraint) = -0.1035 ------------------------------------------------------------------------------ NSTEP = 5138 TIME(PS) = 5.138 TEMP(K) = 836.03 PRESS = 0.0 Etot = 5.0666 EKtot = 4.9841 EPtot = 0.0826 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1035 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1861 EAMBER (non-restraint) = -0.1035 ------------------------------------------------------------------------------ NSTEP = 5139 TIME(PS) = 5.139 TEMP(K) = 850.12 PRESS = 0.0 Etot = 5.1498 EKtot = 5.0680 EPtot = 0.0817 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1035 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1852 EAMBER (non-restraint) = -0.1035 ------------------------------------------------------------------------------ NSTEP = 5140 TIME(PS) = 5.140 TEMP(K) = 868.70 PRESS = 0.0 Etot = 5.2599 EKtot = 5.1788 EPtot = 0.0810 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1035 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1845 EAMBER (non-restraint) = -0.1035 ------------------------------------------------------------------------------ NSTEP = 5141 TIME(PS) = 5.141 TEMP(K) = 863.52 PRESS = 0.0 Etot = 5.2283 EKtot = 5.1480 EPtot = 0.0803 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1034 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1837 EAMBER (non-restraint) = -0.1034 ------------------------------------------------------------------------------ NSTEP = 5142 TIME(PS) = 5.142 TEMP(K) = 875.59 PRESS = 0.0 Etot = 5.2996 EKtot = 5.2199 EPtot = 0.0797 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1033 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1830 EAMBER (non-restraint) = -0.1033 ------------------------------------------------------------------------------ NSTEP = 5143 TIME(PS) = 5.143 TEMP(K) = 899.08 PRESS = 0.0 Etot = 5.4390 EKtot = 5.3599 EPtot = 0.0791 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1033 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1824 EAMBER (non-restraint) = -0.1033 ------------------------------------------------------------------------------ NSTEP = 5144 TIME(PS) = 5.144 TEMP(K) = 891.85 PRESS = 0.0 Etot = 5.3953 EKtot = 5.3169 EPtot = 0.0784 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1032 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1817 EAMBER (non-restraint) = -0.1032 ------------------------------------------------------------------------------ NSTEP = 5145 TIME(PS) = 5.145 TEMP(K) = 868.10 PRESS = 0.0 Etot = 5.2530 EKtot = 5.1752 EPtot = 0.0777 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1032 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1809 EAMBER (non-restraint) = -0.1032 ------------------------------------------------------------------------------ NSTEP = 5146 TIME(PS) = 5.146 TEMP(K) = 870.93 PRESS = 0.0 Etot = 5.2692 EKtot = 5.1921 EPtot = 0.0771 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1031 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1802 EAMBER (non-restraint) = -0.1031 ------------------------------------------------------------------------------ NSTEP = 5147 TIME(PS) = 5.147 TEMP(K) = 880.84 PRESS = 0.0 Etot = 5.3276 EKtot = 5.2512 EPtot = 0.0764 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1031 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1795 EAMBER (non-restraint) = -0.1031 ------------------------------------------------------------------------------ NSTEP = 5148 TIME(PS) = 5.148 TEMP(K) = 878.30 PRESS = 0.0 Etot = 5.3118 EKtot = 5.2361 EPtot = 0.0758 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1030 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1788 EAMBER (non-restraint) = -0.1030 ------------------------------------------------------------------------------ NSTEP = 5149 TIME(PS) = 5.149 TEMP(K) = 888.37 PRESS = 0.0 Etot = 5.3712 EKtot = 5.2961 EPtot = 0.0751 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1030 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1781 EAMBER (non-restraint) = -0.1030 ------------------------------------------------------------------------------ NSTEP = 5150 TIME(PS) = 5.150 TEMP(K) = 895.89 PRESS = 0.0 Etot = 5.4154 EKtot = 5.3409 EPtot = 0.0745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1029 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1774 EAMBER (non-restraint) = -0.1029 ------------------------------------------------------------------------------ NSTEP = 5151 TIME(PS) = 5.151 TEMP(K) = 879.61 PRESS = 0.0 Etot = 5.3179 EKtot = 5.2439 EPtot = 0.0740 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1029 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1769 EAMBER (non-restraint) = -0.1029 ------------------------------------------------------------------------------ NSTEP = 5152 TIME(PS) = 5.152 TEMP(K) = 879.46 PRESS = 0.0 Etot = 5.3165 EKtot = 5.2430 EPtot = 0.0736 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1028 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1763 EAMBER (non-restraint) = -0.1028 ------------------------------------------------------------------------------ NSTEP = 5153 TIME(PS) = 5.153 TEMP(K) = 886.58 PRESS = 0.0 Etot = 5.3584 EKtot = 5.2854 EPtot = 0.0730 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1027 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1757 EAMBER (non-restraint) = -0.1027 ------------------------------------------------------------------------------ NSTEP = 5154 TIME(PS) = 5.154 TEMP(K) = 873.11 PRESS = 0.0 Etot = 5.2776 EKtot = 5.2051 EPtot = 0.0725 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1027 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1751 EAMBER (non-restraint) = -0.1027 ------------------------------------------------------------------------------ NSTEP = 5155 TIME(PS) = 5.155 TEMP(K) = 877.73 PRESS = 0.0 Etot = 5.3046 EKtot = 5.2326 EPtot = 0.0720 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1026 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1746 EAMBER (non-restraint) = -0.1026 ------------------------------------------------------------------------------ NSTEP = 5156 TIME(PS) = 5.156 TEMP(K) = 895.88 PRESS = 0.0 Etot = 5.4124 EKtot = 5.3409 EPtot = 0.0715 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1026 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1741 EAMBER (non-restraint) = -0.1026 ------------------------------------------------------------------------------ NSTEP = 5157 TIME(PS) = 5.157 TEMP(K) = 914.67 PRESS = 0.0 Etot = 5.5241 EKtot = 5.4529 EPtot = 0.0712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1025 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1737 EAMBER (non-restraint) = -0.1025 ------------------------------------------------------------------------------ NSTEP = 5158 TIME(PS) = 5.158 TEMP(K) = 955.31 PRESS = 0.0 Etot = 5.7661 EKtot = 5.6952 EPtot = 0.0710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1024 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1734 EAMBER (non-restraint) = -0.1024 ------------------------------------------------------------------------------ NSTEP = 5159 TIME(PS) = 5.159 TEMP(K) = 984.76 PRESS = 0.0 Etot = 5.9416 EKtot = 5.8707 EPtot = 0.0708 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1024 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1732 EAMBER (non-restraint) = -0.1024 ------------------------------------------------------------------------------ NSTEP = 5160 TIME(PS) = 5.160 TEMP(K) = 980.84 PRESS = 0.0 Etot = 5.9180 EKtot = 5.8473 EPtot = 0.0707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1023 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1730 EAMBER (non-restraint) = -0.1023 ------------------------------------------------------------------------------ NSTEP = 5161 TIME(PS) = 5.161 TEMP(K) = 969.42 PRESS = 0.0 Etot = 5.8499 EKtot = 5.7793 EPtot = 0.0707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1022 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1728 EAMBER (non-restraint) = -0.1022 ------------------------------------------------------------------------------ NSTEP = 5162 TIME(PS) = 5.162 TEMP(K) = 997.62 PRESS = 0.0 Etot = 6.0180 EKtot = 5.9474 EPtot = 0.0706 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1020 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1727 EAMBER (non-restraint) = -0.1020 ------------------------------------------------------------------------------ NSTEP = 5163 TIME(PS) = 5.163 TEMP(K) = 1020.40 PRESS = 0.0 Etot = 6.1539 EKtot = 6.0832 EPtot = 0.0707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1019 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1726 EAMBER (non-restraint) = -0.1019 ------------------------------------------------------------------------------ NSTEP = 5164 TIME(PS) = 5.164 TEMP(K) = 1011.13 PRESS = 0.0 Etot = 6.0986 EKtot = 6.0279 EPtot = 0.0706 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1018 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1725 EAMBER (non-restraint) = -0.1018 ------------------------------------------------------------------------------ NSTEP = 5165 TIME(PS) = 5.165 TEMP(K) = 1012.21 PRESS = 0.0 Etot = 6.1051 EKtot = 6.0344 EPtot = 0.0707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1017 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1724 EAMBER (non-restraint) = -0.1017 ------------------------------------------------------------------------------ NSTEP = 5166 TIME(PS) = 5.166 TEMP(K) = 1009.21 PRESS = 0.0 Etot = 6.0874 EKtot = 6.0165 EPtot = 0.0709 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1016 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1725 EAMBER (non-restraint) = -0.1016 ------------------------------------------------------------------------------ NSTEP = 5167 TIME(PS) = 5.167 TEMP(K) = 1006.96 PRESS = 0.0 Etot = 6.0741 EKtot = 6.0031 EPtot = 0.0711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1014 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1725 EAMBER (non-restraint) = -0.1014 ------------------------------------------------------------------------------ NSTEP = 5168 TIME(PS) = 5.168 TEMP(K) = 1020.59 PRESS = 0.0 Etot = 6.1556 EKtot = 6.0844 EPtot = 0.0712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1013 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1725 EAMBER (non-restraint) = -0.1013 ------------------------------------------------------------------------------ NSTEP = 5169 TIME(PS) = 5.169 TEMP(K) = 1033.11 PRESS = 0.0 Etot = 6.2303 EKtot = 6.1590 EPtot = 0.0713 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1012 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1725 EAMBER (non-restraint) = -0.1012 ------------------------------------------------------------------------------ NSTEP = 5170 TIME(PS) = 5.170 TEMP(K) = 1049.03 PRESS = 0.0 Etot = 6.3254 EKtot = 6.2539 EPtot = 0.0715 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1010 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1725 EAMBER (non-restraint) = -0.1010 ------------------------------------------------------------------------------ NSTEP = 5171 TIME(PS) = 5.171 TEMP(K) = 1059.05 PRESS = 0.0 Etot = 6.3852 EKtot = 6.3136 EPtot = 0.0716 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1009 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1725 EAMBER (non-restraint) = -0.1009 ------------------------------------------------------------------------------ NSTEP = 5172 TIME(PS) = 5.172 TEMP(K) = 1045.92 PRESS = 0.0 Etot = 6.3070 EKtot = 6.2353 EPtot = 0.0717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1008 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1725 EAMBER (non-restraint) = -0.1008 ------------------------------------------------------------------------------ NSTEP = 5173 TIME(PS) = 5.173 TEMP(K) = 1036.88 PRESS = 0.0 Etot = 6.2531 EKtot = 6.1814 EPtot = 0.0717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1007 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1724 EAMBER (non-restraint) = -0.1007 ------------------------------------------------------------------------------ NSTEP = 5174 TIME(PS) = 5.174 TEMP(K) = 1048.74 PRESS = 0.0 Etot = 6.3239 EKtot = 6.2521 EPtot = 0.0718 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1006 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1724 EAMBER (non-restraint) = -0.1006 ------------------------------------------------------------------------------ NSTEP = 5175 TIME(PS) = 5.175 TEMP(K) = 1080.82 PRESS = 0.0 Etot = 6.5153 EKtot = 6.4434 EPtot = 0.0719 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1005 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1723 EAMBER (non-restraint) = -0.1005 ------------------------------------------------------------------------------ NSTEP = 5176 TIME(PS) = 5.176 TEMP(K) = 1102.98 PRESS = 0.0 Etot = 6.6474 EKtot = 6.5755 EPtot = 0.0719 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1004 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1722 EAMBER (non-restraint) = -0.1004 ------------------------------------------------------------------------------ NSTEP = 5177 TIME(PS) = 5.177 TEMP(K) = 1111.54 PRESS = 0.0 Etot = 6.6984 EKtot = 6.6265 EPtot = 0.0719 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1002 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1721 EAMBER (non-restraint) = -0.1002 ------------------------------------------------------------------------------ NSTEP = 5178 TIME(PS) = 5.178 TEMP(K) = 1098.91 PRESS = 0.0 Etot = 6.6232 EKtot = 6.5512 EPtot = 0.0720 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1001 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1721 EAMBER (non-restraint) = -0.1001 ------------------------------------------------------------------------------ NSTEP = 5179 TIME(PS) = 5.179 TEMP(K) = 1044.68 PRESS = 0.0 Etot = 6.2999 EKtot = 6.2280 EPtot = 0.0720 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1720 EAMBER (non-restraint) = -0.1000 ------------------------------------------------------------------------------ NSTEP = 5180 TIME(PS) = 5.180 TEMP(K) = 1013.83 PRESS = 0.0 Etot = 6.1161 EKtot = 6.0440 EPtot = 0.0721 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1720 EAMBER (non-restraint) = -0.0999 ------------------------------------------------------------------------------ NSTEP = 5181 TIME(PS) = 5.181 TEMP(K) = 1028.23 PRESS = 0.0 Etot = 6.2021 EKtot = 6.1299 EPtot = 0.0722 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1721 EAMBER (non-restraint) = -0.0998 ------------------------------------------------------------------------------ NSTEP = 5182 TIME(PS) = 5.182 TEMP(K) = 1036.78 PRESS = 0.0 Etot = 6.2533 EKtot = 6.1809 EPtot = 0.0725 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1722 EAMBER (non-restraint) = -0.0997 ------------------------------------------------------------------------------ NSTEP = 5183 TIME(PS) = 5.183 TEMP(K) = 1013.15 PRESS = 0.0 Etot = 6.1126 EKtot = 6.0400 EPtot = 0.0726 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1722 EAMBER (non-restraint) = -0.0996 ------------------------------------------------------------------------------ NSTEP = 5184 TIME(PS) = 5.184 TEMP(K) = 998.62 PRESS = 0.0 Etot = 6.0262 EKtot = 5.9534 EPtot = 0.0728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1723 EAMBER (non-restraint) = -0.0995 ------------------------------------------------------------------------------ NSTEP = 5185 TIME(PS) = 5.185 TEMP(K) = 999.56 PRESS = 0.0 Etot = 6.0319 EKtot = 5.9589 EPtot = 0.0729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1723 EAMBER (non-restraint) = -0.0994 ------------------------------------------------------------------------------ NSTEP = 5186 TIME(PS) = 5.186 TEMP(K) = 982.14 PRESS = 0.0 Etot = 5.9281 EKtot = 5.8551 EPtot = 0.0730 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1723 EAMBER (non-restraint) = -0.0993 ------------------------------------------------------------------------------ NSTEP = 5187 TIME(PS) = 5.187 TEMP(K) = 970.21 PRESS = 0.0 Etot = 5.8571 EKtot = 5.7840 EPtot = 0.0731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1724 EAMBER (non-restraint) = -0.0992 ------------------------------------------------------------------------------ NSTEP = 5188 TIME(PS) = 5.188 TEMP(K) = 971.64 PRESS = 0.0 Etot = 5.8658 EKtot = 5.7925 EPtot = 0.0732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1724 EAMBER (non-restraint) = -0.0992 ------------------------------------------------------------------------------ NSTEP = 5189 TIME(PS) = 5.189 TEMP(K) = 984.31 PRESS = 0.0 Etot = 5.9415 EKtot = 5.8680 EPtot = 0.0734 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0991 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1725 EAMBER (non-restraint) = -0.0991 ------------------------------------------------------------------------------ NSTEP = 5190 TIME(PS) = 5.190 TEMP(K) = 992.44 PRESS = 0.0 Etot = 5.9901 EKtot = 5.9165 EPtot = 0.0736 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0990 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1726 EAMBER (non-restraint) = -0.0990 ------------------------------------------------------------------------------ NSTEP = 5191 TIME(PS) = 5.191 TEMP(K) = 986.77 PRESS = 0.0 Etot = 5.9565 EKtot = 5.8827 EPtot = 0.0738 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1727 EAMBER (non-restraint) = -0.0989 ------------------------------------------------------------------------------ NSTEP = 5192 TIME(PS) = 5.192 TEMP(K) = 951.89 PRESS = 0.0 Etot = 5.7487 EKtot = 5.6748 EPtot = 0.0740 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1728 EAMBER (non-restraint) = -0.0989 ------------------------------------------------------------------------------ NSTEP = 5193 TIME(PS) = 5.193 TEMP(K) = 932.12 PRESS = 0.0 Etot = 5.6311 EKtot = 5.5569 EPtot = 0.0742 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0988 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1730 EAMBER (non-restraint) = -0.0988 ------------------------------------------------------------------------------ NSTEP = 5194 TIME(PS) = 5.194 TEMP(K) = 934.31 PRESS = 0.0 Etot = 5.6444 EKtot = 5.5700 EPtot = 0.0745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1732 EAMBER (non-restraint) = -0.0987 ------------------------------------------------------------------------------ NSTEP = 5195 TIME(PS) = 5.195 TEMP(K) = 946.36 PRESS = 0.0 Etot = 5.7166 EKtot = 5.6418 EPtot = 0.0748 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0986 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1734 EAMBER (non-restraint) = -0.0986 ------------------------------------------------------------------------------ NSTEP = 5196 TIME(PS) = 5.196 TEMP(K) = 967.69 PRESS = 0.0 Etot = 5.8441 EKtot = 5.7690 EPtot = 0.0751 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0985 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1737 EAMBER (non-restraint) = -0.0985 ------------------------------------------------------------------------------ NSTEP = 5197 TIME(PS) = 5.197 TEMP(K) = 978.51 PRESS = 0.0 Etot = 5.9090 EKtot = 5.8335 EPtot = 0.0755 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0984 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1740 EAMBER (non-restraint) = -0.0984 ------------------------------------------------------------------------------ NSTEP = 5198 TIME(PS) = 5.198 TEMP(K) = 990.00 PRESS = 0.0 Etot = 5.9780 EKtot = 5.9020 EPtot = 0.0760 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0983 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1743 EAMBER (non-restraint) = -0.0983 ------------------------------------------------------------------------------ NSTEP = 5199 TIME(PS) = 5.199 TEMP(K) = 991.95 PRESS = 0.0 Etot = 5.9900 EKtot = 5.9136 EPtot = 0.0765 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0982 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1747 EAMBER (non-restraint) = -0.0982 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 5.200 TEMP(K) = 985.52 PRESS = 0.0 Etot = 5.9522 EKtot = 5.8752 EPtot = 0.0769 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0981 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1750 EAMBER (non-restraint) = -0.0981 ------------------------------------------------------------------------------ NSTEP = 5201 TIME(PS) = 5.201 TEMP(K) = 994.56 PRESS = 0.0 Etot = 6.0064 EKtot = 5.9292 EPtot = 0.0773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0980 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1753 EAMBER (non-restraint) = -0.0980 ------------------------------------------------------------------------------ NSTEP = 5202 TIME(PS) = 5.202 TEMP(K) = 1037.08 PRESS = 0.0 Etot = 6.2602 EKtot = 6.1826 EPtot = 0.0776 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1755 EAMBER (non-restraint) = -0.0979 ------------------------------------------------------------------------------ NSTEP = 5203 TIME(PS) = 5.203 TEMP(K) = 1048.71 PRESS = 0.0 Etot = 6.3300 EKtot = 6.2519 EPtot = 0.0780 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0978 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1758 EAMBER (non-restraint) = -0.0978 ------------------------------------------------------------------------------ NSTEP = 5204 TIME(PS) = 5.204 TEMP(K) = 1022.46 PRESS = 0.0 Etot = 6.1739 EKtot = 6.0955 EPtot = 0.0784 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0977 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1761 EAMBER (non-restraint) = -0.0977 ------------------------------------------------------------------------------ NSTEP = 5205 TIME(PS) = 5.205 TEMP(K) = 1016.05 PRESS = 0.0 Etot = 6.1360 EKtot = 6.0572 EPtot = 0.0788 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0976 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1764 EAMBER (non-restraint) = -0.0976 ------------------------------------------------------------------------------ NSTEP = 5206 TIME(PS) = 5.206 TEMP(K) = 1011.18 PRESS = 0.0 Etot = 6.1074 EKtot = 6.0282 EPtot = 0.0791 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0975 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1766 EAMBER (non-restraint) = -0.0975 ------------------------------------------------------------------------------ NSTEP = 5207 TIME(PS) = 5.207 TEMP(K) = 1019.96 PRESS = 0.0 Etot = 6.1601 EKtot = 6.0806 EPtot = 0.0795 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0974 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1769 EAMBER (non-restraint) = -0.0974 ------------------------------------------------------------------------------ NSTEP = 5208 TIME(PS) = 5.208 TEMP(K) = 1013.54 PRESS = 0.0 Etot = 6.1222 EKtot = 6.0423 EPtot = 0.0799 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1772 EAMBER (non-restraint) = -0.0973 ------------------------------------------------------------------------------ NSTEP = 5209 TIME(PS) = 5.209 TEMP(K) = 982.82 PRESS = 0.0 Etot = 5.9394 EKtot = 5.8592 EPtot = 0.0802 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1774 EAMBER (non-restraint) = -0.0972 ------------------------------------------------------------------------------ NSTEP = 5210 TIME(PS) = 5.210 TEMP(K) = 966.34 PRESS = 0.0 Etot = 5.8415 EKtot = 5.7609 EPtot = 0.0806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1777 EAMBER (non-restraint) = -0.0971 ------------------------------------------------------------------------------ NSTEP = 5211 TIME(PS) = 5.211 TEMP(K) = 957.94 PRESS = 0.0 Etot = 5.7918 EKtot = 5.7108 EPtot = 0.0810 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0970 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1780 EAMBER (non-restraint) = -0.0970 ------------------------------------------------------------------------------ NSTEP = 5212 TIME(PS) = 5.212 TEMP(K) = 979.42 PRESS = 0.0 Etot = 5.9202 EKtot = 5.8389 EPtot = 0.0813 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1782 EAMBER (non-restraint) = -0.0969 ------------------------------------------------------------------------------ NSTEP = 5213 TIME(PS) = 5.213 TEMP(K) = 1020.71 PRESS = 0.0 Etot = 6.1669 EKtot = 6.0850 EPtot = 0.0819 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1787 EAMBER (non-restraint) = -0.0968 ------------------------------------------------------------------------------ NSTEP = 5214 TIME(PS) = 5.214 TEMP(K) = 1054.90 PRESS = 0.0 Etot = 6.3712 EKtot = 6.2889 EPtot = 0.0823 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1790 EAMBER (non-restraint) = -0.0967 ------------------------------------------------------------------------------ NSTEP = 5215 TIME(PS) = 5.215 TEMP(K) = 1072.42 PRESS = 0.0 Etot = 6.4761 EKtot = 6.3933 EPtot = 0.0828 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0966 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1794 EAMBER (non-restraint) = -0.0966 ------------------------------------------------------------------------------ NSTEP = 5216 TIME(PS) = 5.216 TEMP(K) = 1082.29 PRESS = 0.0 Etot = 6.5354 EKtot = 6.4522 EPtot = 0.0832 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0965 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1797 EAMBER (non-restraint) = -0.0965 ------------------------------------------------------------------------------ NSTEP = 5217 TIME(PS) = 5.217 TEMP(K) = 1074.60 PRESS = 0.0 Etot = 6.4900 EKtot = 6.4063 EPtot = 0.0837 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0964 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1801 EAMBER (non-restraint) = -0.0964 ------------------------------------------------------------------------------ NSTEP = 5218 TIME(PS) = 5.218 TEMP(K) = 1059.93 PRESS = 0.0 Etot = 6.4030 EKtot = 6.3188 EPtot = 0.0841 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0963 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1805 EAMBER (non-restraint) = -0.0963 ------------------------------------------------------------------------------ NSTEP = 5219 TIME(PS) = 5.219 TEMP(K) = 1064.77 PRESS = 0.0 Etot = 6.4323 EKtot = 6.3477 EPtot = 0.0846 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0962 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1808 EAMBER (non-restraint) = -0.0962 ------------------------------------------------------------------------------ NSTEP = 5220 TIME(PS) = 5.220 TEMP(K) = 1088.43 PRESS = 0.0 Etot = 6.5738 EKtot = 6.4888 EPtot = 0.0850 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0961 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1811 EAMBER (non-restraint) = -0.0961 ------------------------------------------------------------------------------ NSTEP = 5221 TIME(PS) = 5.221 TEMP(K) = 1116.87 PRESS = 0.0 Etot = 6.7437 EKtot = 6.6583 EPtot = 0.0854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0960 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1815 EAMBER (non-restraint) = -0.0960 ------------------------------------------------------------------------------ NSTEP = 5222 TIME(PS) = 5.222 TEMP(K) = 1116.48 PRESS = 0.0 Etot = 6.7419 EKtot = 6.6560 EPtot = 0.0859 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0959 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1818 EAMBER (non-restraint) = -0.0959 ------------------------------------------------------------------------------ NSTEP = 5223 TIME(PS) = 5.223 TEMP(K) = 1085.53 PRESS = 0.0 Etot = 6.5577 EKtot = 6.4714 EPtot = 0.0862 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0958 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1821 EAMBER (non-restraint) = -0.0958 ------------------------------------------------------------------------------ NSTEP = 5224 TIME(PS) = 5.224 TEMP(K) = 1079.24 PRESS = 0.0 Etot = 6.5206 EKtot = 6.4340 EPtot = 0.0866 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0958 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1824 EAMBER (non-restraint) = -0.0958 ------------------------------------------------------------------------------ NSTEP = 5225 TIME(PS) = 5.225 TEMP(K) = 1090.72 PRESS = 0.0 Etot = 6.5893 EKtot = 6.5024 EPtot = 0.0869 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0957 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1826 EAMBER (non-restraint) = -0.0957 ------------------------------------------------------------------------------ NSTEP = 5226 TIME(PS) = 5.226 TEMP(K) = 1078.43 PRESS = 0.0 Etot = 6.5163 EKtot = 6.4292 EPtot = 0.0872 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0956 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1828 EAMBER (non-restraint) = -0.0956 ------------------------------------------------------------------------------ NSTEP = 5227 TIME(PS) = 5.227 TEMP(K) = 1073.19 PRESS = 0.0 Etot = 6.4854 EKtot = 6.3979 EPtot = 0.0875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0955 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1830 EAMBER (non-restraint) = -0.0955 ------------------------------------------------------------------------------ NSTEP = 5228 TIME(PS) = 5.228 TEMP(K) = 1080.31 PRESS = 0.0 Etot = 6.5283 EKtot = 6.4404 EPtot = 0.0879 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0955 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1834 EAMBER (non-restraint) = -0.0955 ------------------------------------------------------------------------------ NSTEP = 5229 TIME(PS) = 5.229 TEMP(K) = 1094.60 PRESS = 0.0 Etot = 6.6139 EKtot = 6.5255 EPtot = 0.0884 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0954 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1837 EAMBER (non-restraint) = -0.0954 ------------------------------------------------------------------------------ NSTEP = 5230 TIME(PS) = 5.230 TEMP(K) = 1125.54 PRESS = 0.0 Etot = 6.7988 EKtot = 6.7100 EPtot = 0.0888 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0953 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1841 EAMBER (non-restraint) = -0.0953 ------------------------------------------------------------------------------ NSTEP = 5231 TIME(PS) = 5.231 TEMP(K) = 1149.23 PRESS = 0.0 Etot = 6.9405 EKtot = 6.8512 EPtot = 0.0893 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0952 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1845 EAMBER (non-restraint) = -0.0952 ------------------------------------------------------------------------------ NSTEP = 5232 TIME(PS) = 5.232 TEMP(K) = 1155.38 PRESS = 0.0 Etot = 6.9777 EKtot = 6.8879 EPtot = 0.0898 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0951 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1849 EAMBER (non-restraint) = -0.0951 ------------------------------------------------------------------------------ NSTEP = 5233 TIME(PS) = 5.233 TEMP(K) = 1181.31 PRESS = 0.0 Etot = 7.1329 EKtot = 7.0425 EPtot = 0.0904 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0950 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1854 EAMBER (non-restraint) = -0.0950 ------------------------------------------------------------------------------ NSTEP = 5234 TIME(PS) = 5.234 TEMP(K) = 1207.75 PRESS = 0.0 Etot = 7.2911 EKtot = 7.2001 EPtot = 0.0910 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0949 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1859 EAMBER (non-restraint) = -0.0949 ------------------------------------------------------------------------------ NSTEP = 5235 TIME(PS) = 5.235 TEMP(K) = 1205.90 PRESS = 0.0 Etot = 7.2807 EKtot = 7.1891 EPtot = 0.0916 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0948 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1864 EAMBER (non-restraint) = -0.0948 ------------------------------------------------------------------------------ NSTEP = 5236 TIME(PS) = 5.236 TEMP(K) = 1201.97 PRESS = 0.0 Etot = 7.2578 EKtot = 7.1656 EPtot = 0.0922 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0947 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1869 EAMBER (non-restraint) = -0.0947 ------------------------------------------------------------------------------ NSTEP = 5237 TIME(PS) = 5.237 TEMP(K) = 1217.53 PRESS = 0.0 Etot = 7.3512 EKtot = 7.2584 EPtot = 0.0928 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0946 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1874 EAMBER (non-restraint) = -0.0946 ------------------------------------------------------------------------------ NSTEP = 5238 TIME(PS) = 5.238 TEMP(K) = 1228.97 PRESS = 0.0 Etot = 7.4200 EKtot = 7.3266 EPtot = 0.0934 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0945 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1879 EAMBER (non-restraint) = -0.0945 ------------------------------------------------------------------------------ NSTEP = 5239 TIME(PS) = 5.239 TEMP(K) = 1231.06 PRESS = 0.0 Etot = 7.4330 EKtot = 7.3390 EPtot = 0.0939 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0944 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1883 EAMBER (non-restraint) = -0.0944 ------------------------------------------------------------------------------ NSTEP = 5240 TIME(PS) = 5.240 TEMP(K) = 1231.43 PRESS = 0.0 Etot = 7.4357 EKtot = 7.3413 EPtot = 0.0945 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0943 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1887 EAMBER (non-restraint) = -0.0943 ------------------------------------------------------------------------------ NSTEP = 5241 TIME(PS) = 5.241 TEMP(K) = 1225.33 PRESS = 0.0 Etot = 7.3999 EKtot = 7.3049 EPtot = 0.0950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0941 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1892 EAMBER (non-restraint) = -0.0941 ------------------------------------------------------------------------------ NSTEP = 5242 TIME(PS) = 5.242 TEMP(K) = 1223.37 PRESS = 0.0 Etot = 7.3888 EKtot = 7.2932 EPtot = 0.0956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0940 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1896 EAMBER (non-restraint) = -0.0940 ------------------------------------------------------------------------------ NSTEP = 5243 TIME(PS) = 5.243 TEMP(K) = 1254.31 PRESS = 0.0 Etot = 7.5737 EKtot = 7.4777 EPtot = 0.0960 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0939 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1899 EAMBER (non-restraint) = -0.0939 ------------------------------------------------------------------------------ NSTEP = 5244 TIME(PS) = 5.244 TEMP(K) = 1310.65 PRESS = 0.0 Etot = 7.9099 EKtot = 7.8135 EPtot = 0.0964 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0938 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1902 EAMBER (non-restraint) = -0.0938 ------------------------------------------------------------------------------ NSTEP = 5245 TIME(PS) = 5.245 TEMP(K) = 1349.47 PRESS = 0.0 Etot = 8.1419 EKtot = 8.0449 EPtot = 0.0969 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0937 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1907 EAMBER (non-restraint) = -0.0937 ------------------------------------------------------------------------------ NSTEP = 5246 TIME(PS) = 5.246 TEMP(K) = 1355.31 PRESS = 0.0 Etot = 8.1772 EKtot = 8.0798 EPtot = 0.0974 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0936 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1910 EAMBER (non-restraint) = -0.0936 ------------------------------------------------------------------------------ NSTEP = 5247 TIME(PS) = 5.247 TEMP(K) = 1348.07 PRESS = 0.0 Etot = 8.1345 EKtot = 8.0366 EPtot = 0.0979 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0935 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1914 EAMBER (non-restraint) = -0.0935 ------------------------------------------------------------------------------ NSTEP = 5248 TIME(PS) = 5.248 TEMP(K) = 1328.84 PRESS = 0.0 Etot = 8.0203 EKtot = 7.9220 EPtot = 0.0983 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0934 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1917 EAMBER (non-restraint) = -0.0934 ------------------------------------------------------------------------------ NSTEP = 5249 TIME(PS) = 5.249 TEMP(K) = 1274.48 PRESS = 0.0 Etot = 7.6968 EKtot = 7.5979 EPtot = 0.0988 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0933 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1921 EAMBER (non-restraint) = -0.0933 ------------------------------------------------------------------------------ NSTEP = 5250 TIME(PS) = 5.250 TEMP(K) = 1230.72 PRESS = 0.0 Etot = 7.4363 EKtot = 7.3370 EPtot = 0.0993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0932 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1925 EAMBER (non-restraint) = -0.0932 ------------------------------------------------------------------------------ NSTEP = 5251 TIME(PS) = 5.251 TEMP(K) = 1239.24 PRESS = 0.0 Etot = 7.4877 EKtot = 7.3878 EPtot = 0.0999 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1929 EAMBER (non-restraint) = -0.0931 ------------------------------------------------------------------------------ NSTEP = 5252 TIME(PS) = 5.252 TEMP(K) = 1266.89 PRESS = 0.0 Etot = 7.6531 EKtot = 7.5526 EPtot = 0.1005 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0929 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1935 EAMBER (non-restraint) = -0.0929 ------------------------------------------------------------------------------ NSTEP = 5253 TIME(PS) = 5.253 TEMP(K) = 1280.92 PRESS = 0.0 Etot = 7.7374 EKtot = 7.6363 EPtot = 0.1011 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0928 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1939 EAMBER (non-restraint) = -0.0928 ------------------------------------------------------------------------------ NSTEP = 5254 TIME(PS) = 5.254 TEMP(K) = 1279.73 PRESS = 0.0 Etot = 7.7309 EKtot = 7.6292 EPtot = 0.1017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0927 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1944 EAMBER (non-restraint) = -0.0927 ------------------------------------------------------------------------------ NSTEP = 5255 TIME(PS) = 5.255 TEMP(K) = 1288.68 PRESS = 0.0 Etot = 7.7849 EKtot = 7.6826 EPtot = 0.1024 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0926 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1950 EAMBER (non-restraint) = -0.0926 ------------------------------------------------------------------------------ NSTEP = 5256 TIME(PS) = 5.256 TEMP(K) = 1315.97 PRESS = 0.0 Etot = 7.9482 EKtot = 7.8452 EPtot = 0.1030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0925 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1955 EAMBER (non-restraint) = -0.0925 ------------------------------------------------------------------------------ NSTEP = 5257 TIME(PS) = 5.257 TEMP(K) = 1316.28 PRESS = 0.0 Etot = 7.9507 EKtot = 7.8471 EPtot = 0.1036 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0924 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1960 EAMBER (non-restraint) = -0.0924 ------------------------------------------------------------------------------ NSTEP = 5258 TIME(PS) = 5.258 TEMP(K) = 1306.61 PRESS = 0.0 Etot = 7.8936 EKtot = 7.7894 EPtot = 0.1042 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0922 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1964 EAMBER (non-restraint) = -0.0922 ------------------------------------------------------------------------------ NSTEP = 5259 TIME(PS) = 5.259 TEMP(K) = 1328.72 PRESS = 0.0 Etot = 8.0261 EKtot = 7.9213 EPtot = 0.1048 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0921 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1969 EAMBER (non-restraint) = -0.0921 ------------------------------------------------------------------------------ NSTEP = 5260 TIME(PS) = 5.260 TEMP(K) = 1340.92 PRESS = 0.0 Etot = 8.0995 EKtot = 7.9940 EPtot = 0.1055 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0920 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1975 EAMBER (non-restraint) = -0.0920 ------------------------------------------------------------------------------ NSTEP = 5261 TIME(PS) = 5.261 TEMP(K) = 1332.49 PRESS = 0.0 Etot = 8.0500 EKtot = 7.9437 EPtot = 0.1063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0919 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1981 EAMBER (non-restraint) = -0.0919 ------------------------------------------------------------------------------ NSTEP = 5262 TIME(PS) = 5.262 TEMP(K) = 1311.25 PRESS = 0.0 Etot = 7.9241 EKtot = 7.8171 EPtot = 0.1070 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0917 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1988 EAMBER (non-restraint) = -0.0917 ------------------------------------------------------------------------------ NSTEP = 5263 TIME(PS) = 5.263 TEMP(K) = 1299.39 PRESS = 0.0 Etot = 7.8542 EKtot = 7.7464 EPtot = 0.1078 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0916 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1994 EAMBER (non-restraint) = -0.0916 ------------------------------------------------------------------------------ NSTEP = 5264 TIME(PS) = 5.264 TEMP(K) = 1306.08 PRESS = 0.0 Etot = 7.8948 EKtot = 7.7863 EPtot = 0.1085 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0915 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2000 EAMBER (non-restraint) = -0.0915 ------------------------------------------------------------------------------ NSTEP = 5265 TIME(PS) = 5.265 TEMP(K) = 1305.75 PRESS = 0.0 Etot = 7.8937 EKtot = 7.7843 EPtot = 0.1093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0913 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2007 EAMBER (non-restraint) = -0.0913 ------------------------------------------------------------------------------ NSTEP = 5266 TIME(PS) = 5.266 TEMP(K) = 1297.20 PRESS = 0.0 Etot = 7.8434 EKtot = 7.7334 EPtot = 0.1101 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0912 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2013 EAMBER (non-restraint) = -0.0912 ------------------------------------------------------------------------------ NSTEP = 5267 TIME(PS) = 5.267 TEMP(K) = 1280.05 PRESS = 0.0 Etot = 7.7419 EKtot = 7.6311 EPtot = 0.1108 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0911 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2019 EAMBER (non-restraint) = -0.0911 ------------------------------------------------------------------------------ NSTEP = 5268 TIME(PS) = 5.268 TEMP(K) = 1265.57 PRESS = 0.0 Etot = 7.6563 EKtot = 7.5448 EPtot = 0.1114 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0910 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2024 EAMBER (non-restraint) = -0.0910 ------------------------------------------------------------------------------ NSTEP = 5269 TIME(PS) = 5.269 TEMP(K) = 1249.18 PRESS = 0.0 Etot = 7.5592 EKtot = 7.4471 EPtot = 0.1121 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0909 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2030 EAMBER (non-restraint) = -0.0909 ------------------------------------------------------------------------------ NSTEP = 5270 TIME(PS) = 5.270 TEMP(K) = 1261.96 PRESS = 0.0 Etot = 7.6361 EKtot = 7.5233 EPtot = 0.1129 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0908 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2036 EAMBER (non-restraint) = -0.0908 ------------------------------------------------------------------------------ NSTEP = 5271 TIME(PS) = 5.271 TEMP(K) = 1320.16 PRESS = 0.0 Etot = 7.9838 EKtot = 7.8702 EPtot = 0.1136 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0906 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2042 EAMBER (non-restraint) = -0.0906 ------------------------------------------------------------------------------ NSTEP = 5272 TIME(PS) = 5.272 TEMP(K) = 1372.04 PRESS = 0.0 Etot = 8.2939 EKtot = 8.1795 EPtot = 0.1143 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0905 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2048 EAMBER (non-restraint) = -0.0905 ------------------------------------------------------------------------------ NSTEP = 5273 TIME(PS) = 5.273 TEMP(K) = 1384.68 PRESS = 0.0 Etot = 8.3700 EKtot = 8.2549 EPtot = 0.1152 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0904 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2055 EAMBER (non-restraint) = -0.0904 ------------------------------------------------------------------------------ NSTEP = 5274 TIME(PS) = 5.274 TEMP(K) = 1384.17 PRESS = 0.0 Etot = 8.3679 EKtot = 8.2519 EPtot = 0.1160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0902 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2062 EAMBER (non-restraint) = -0.0902 ------------------------------------------------------------------------------ NSTEP = 5275 TIME(PS) = 5.275 TEMP(K) = 1391.69 PRESS = 0.0 Etot = 8.4135 EKtot = 8.2967 EPtot = 0.1169 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0901 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2070 EAMBER (non-restraint) = -0.0901 ------------------------------------------------------------------------------ NSTEP = 5276 TIME(PS) = 5.276 TEMP(K) = 1374.46 PRESS = 0.0 Etot = 8.3117 EKtot = 8.1940 EPtot = 0.1177 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0900 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2077 EAMBER (non-restraint) = -0.0900 ------------------------------------------------------------------------------ NSTEP = 5277 TIME(PS) = 5.277 TEMP(K) = 1376.46 PRESS = 0.0 Etot = 8.3245 EKtot = 8.2059 EPtot = 0.1186 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0898 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2084 EAMBER (non-restraint) = -0.0898 ------------------------------------------------------------------------------ NSTEP = 5278 TIME(PS) = 5.278 TEMP(K) = 1393.36 PRESS = 0.0 Etot = 8.4262 EKtot = 8.3066 EPtot = 0.1196 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0897 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2093 EAMBER (non-restraint) = -0.0897 ------------------------------------------------------------------------------ NSTEP = 5279 TIME(PS) = 5.279 TEMP(K) = 1370.07 PRESS = 0.0 Etot = 8.2885 EKtot = 8.1678 EPtot = 0.1207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0896 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2102 EAMBER (non-restraint) = -0.0896 ------------------------------------------------------------------------------ NSTEP = 5280 TIME(PS) = 5.280 TEMP(K) = 1338.76 PRESS = 0.0 Etot = 8.1029 EKtot = 7.9811 EPtot = 0.1217 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0894 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2112 EAMBER (non-restraint) = -0.0894 ------------------------------------------------------------------------------ NSTEP = 5281 TIME(PS) = 5.281 TEMP(K) = 1334.22 PRESS = 0.0 Etot = 8.0768 EKtot = 7.9540 EPtot = 0.1227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0893 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2120 EAMBER (non-restraint) = -0.0893 ------------------------------------------------------------------------------ NSTEP = 5282 TIME(PS) = 5.282 TEMP(K) = 1336.84 PRESS = 0.0 Etot = 8.0933 EKtot = 7.9696 EPtot = 0.1237 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0891 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2128 EAMBER (non-restraint) = -0.0891 ------------------------------------------------------------------------------ NSTEP = 5283 TIME(PS) = 5.283 TEMP(K) = 1338.62 PRESS = 0.0 Etot = 8.1049 EKtot = 7.9803 EPtot = 0.1246 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0890 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2136 EAMBER (non-restraint) = -0.0890 ------------------------------------------------------------------------------ NSTEP = 5284 TIME(PS) = 5.284 TEMP(K) = 1334.14 PRESS = 0.0 Etot = 8.0791 EKtot = 7.9536 EPtot = 0.1255 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0889 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2144 EAMBER (non-restraint) = -0.0889 ------------------------------------------------------------------------------ NSTEP = 5285 TIME(PS) = 5.285 TEMP(K) = 1327.11 PRESS = 0.0 Etot = 8.0380 EKtot = 7.9117 EPtot = 0.1264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0888 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2151 EAMBER (non-restraint) = -0.0888 ------------------------------------------------------------------------------ NSTEP = 5286 TIME(PS) = 5.286 TEMP(K) = 1324.36 PRESS = 0.0 Etot = 8.0225 EKtot = 7.8953 EPtot = 0.1273 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0887 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2159 EAMBER (non-restraint) = -0.0887 ------------------------------------------------------------------------------ NSTEP = 5287 TIME(PS) = 5.287 TEMP(K) = 1338.51 PRESS = 0.0 Etot = 8.1079 EKtot = 7.9796 EPtot = 0.1283 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0885 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2168 EAMBER (non-restraint) = -0.0885 ------------------------------------------------------------------------------ NSTEP = 5288 TIME(PS) = 5.288 TEMP(K) = 1339.21 PRESS = 0.0 Etot = 8.1131 EKtot = 7.9838 EPtot = 0.1293 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0884 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2177 EAMBER (non-restraint) = -0.0884 ------------------------------------------------------------------------------ NSTEP = 5289 TIME(PS) = 5.289 TEMP(K) = 1305.75 PRESS = 0.0 Etot = 7.9146 EKtot = 7.7843 EPtot = 0.1303 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0883 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2186 EAMBER (non-restraint) = -0.0883 ------------------------------------------------------------------------------ NSTEP = 5290 TIME(PS) = 5.290 TEMP(K) = 1288.00 PRESS = 0.0 Etot = 7.8100 EKtot = 7.6785 EPtot = 0.1314 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0882 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2196 EAMBER (non-restraint) = -0.0882 ------------------------------------------------------------------------------ NSTEP = 5291 TIME(PS) = 5.291 TEMP(K) = 1281.67 PRESS = 0.0 Etot = 7.7733 EKtot = 7.6407 EPtot = 0.1326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0881 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2207 EAMBER (non-restraint) = -0.0881 ------------------------------------------------------------------------------ NSTEP = 5292 TIME(PS) = 5.292 TEMP(K) = 1274.50 PRESS = 0.0 Etot = 7.7318 EKtot = 7.5980 EPtot = 0.1338 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0880 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2218 EAMBER (non-restraint) = -0.0880 ------------------------------------------------------------------------------ NSTEP = 5293 TIME(PS) = 5.293 TEMP(K) = 1261.30 PRESS = 0.0 Etot = 7.6543 EKtot = 7.5193 EPtot = 0.1350 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0879 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2228 EAMBER (non-restraint) = -0.0879 ------------------------------------------------------------------------------ NSTEP = 5294 TIME(PS) = 5.294 TEMP(K) = 1241.46 PRESS = 0.0 Etot = 7.5372 EKtot = 7.4011 EPtot = 0.1361 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0878 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2239 EAMBER (non-restraint) = -0.0878 ------------------------------------------------------------------------------ NSTEP = 5295 TIME(PS) = 5.295 TEMP(K) = 1227.83 PRESS = 0.0 Etot = 7.4570 EKtot = 7.3198 EPtot = 0.1372 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0877 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2249 EAMBER (non-restraint) = -0.0877 ------------------------------------------------------------------------------ NSTEP = 5296 TIME(PS) = 5.296 TEMP(K) = 1229.42 PRESS = 0.0 Etot = 7.4675 EKtot = 7.3293 EPtot = 0.1382 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0876 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2258 EAMBER (non-restraint) = -0.0876 ------------------------------------------------------------------------------ NSTEP = 5297 TIME(PS) = 5.297 TEMP(K) = 1228.06 PRESS = 0.0 Etot = 7.4603 EKtot = 7.3212 EPtot = 0.1392 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0875 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2267 EAMBER (non-restraint) = -0.0875 ------------------------------------------------------------------------------ NSTEP = 5298 TIME(PS) = 5.298 TEMP(K) = 1200.62 PRESS = 0.0 Etot = 7.2978 EKtot = 7.1576 EPtot = 0.1402 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0874 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2276 EAMBER (non-restraint) = -0.0874 ------------------------------------------------------------------------------ NSTEP = 5299 TIME(PS) = 5.299 TEMP(K) = 1185.53 PRESS = 0.0 Etot = 7.2088 EKtot = 7.0676 EPtot = 0.1412 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0873 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2284 EAMBER (non-restraint) = -0.0873 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 5.300 TEMP(K) = 1181.93 PRESS = 0.0 Etot = 7.1883 EKtot = 7.0462 EPtot = 0.1421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0872 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2293 EAMBER (non-restraint) = -0.0872 ------------------------------------------------------------------------------ NSTEP = 5301 TIME(PS) = 5.301 TEMP(K) = 1166.91 PRESS = 0.0 Etot = 7.0997 EKtot = 6.9566 EPtot = 0.1431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0871 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2301 EAMBER (non-restraint) = -0.0871 ------------------------------------------------------------------------------ NSTEP = 5302 TIME(PS) = 5.302 TEMP(K) = 1150.28 PRESS = 0.0 Etot = 7.0016 EKtot = 6.8575 EPtot = 0.1441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0870 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2310 EAMBER (non-restraint) = -0.0870 ------------------------------------------------------------------------------ NSTEP = 5303 TIME(PS) = 5.303 TEMP(K) = 1107.34 PRESS = 0.0 Etot = 6.7466 EKtot = 6.6015 EPtot = 0.1451 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0869 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2320 EAMBER (non-restraint) = -0.0869 ------------------------------------------------------------------------------ NSTEP = 5304 TIME(PS) = 5.304 TEMP(K) = 1062.64 PRESS = 0.0 Etot = 6.4812 EKtot = 6.3350 EPtot = 0.1462 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0867 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2329 EAMBER (non-restraint) = -0.0867 ------------------------------------------------------------------------------ NSTEP = 5305 TIME(PS) = 5.305 TEMP(K) = 1050.11 PRESS = 0.0 Etot = 6.4074 EKtot = 6.2603 EPtot = 0.1471 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0866 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2338 EAMBER (non-restraint) = -0.0866 ------------------------------------------------------------------------------ NSTEP = 5306 TIME(PS) = 5.306 TEMP(K) = 1068.09 PRESS = 0.0 Etot = 6.5157 EKtot = 6.3675 EPtot = 0.1482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0865 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2347 EAMBER (non-restraint) = -0.0865 ------------------------------------------------------------------------------ NSTEP = 5307 TIME(PS) = 5.307 TEMP(K) = 1069.13 PRESS = 0.0 Etot = 6.5229 EKtot = 6.3737 EPtot = 0.1492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0864 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2356 EAMBER (non-restraint) = -0.0864 ------------------------------------------------------------------------------ NSTEP = 5308 TIME(PS) = 5.308 TEMP(K) = 1061.16 PRESS = 0.0 Etot = 6.4765 EKtot = 6.3262 EPtot = 0.1503 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0863 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2366 EAMBER (non-restraint) = -0.0863 ------------------------------------------------------------------------------ NSTEP = 5309 TIME(PS) = 5.309 TEMP(K) = 1053.33 PRESS = 0.0 Etot = 6.4309 EKtot = 6.2795 EPtot = 0.1514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0862 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2376 EAMBER (non-restraint) = -0.0862 ------------------------------------------------------------------------------ NSTEP = 5310 TIME(PS) = 5.310 TEMP(K) = 1043.78 PRESS = 0.0 Etot = 6.3750 EKtot = 6.2226 EPtot = 0.1525 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0861 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2386 EAMBER (non-restraint) = -0.0861 ------------------------------------------------------------------------------ NSTEP = 5311 TIME(PS) = 5.311 TEMP(K) = 1035.53 PRESS = 0.0 Etot = 6.3269 EKtot = 6.1734 EPtot = 0.1535 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0860 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2395 EAMBER (non-restraint) = -0.0860 ------------------------------------------------------------------------------ NSTEP = 5312 TIME(PS) = 5.312 TEMP(K) = 1025.84 PRESS = 0.0 Etot = 6.2701 EKtot = 6.1156 EPtot = 0.1545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0858 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2404 EAMBER (non-restraint) = -0.0858 ------------------------------------------------------------------------------ NSTEP = 5313 TIME(PS) = 5.313 TEMP(K) = 1017.54 PRESS = 0.0 Etot = 6.2217 EKtot = 6.0661 EPtot = 0.1556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0857 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2413 EAMBER (non-restraint) = -0.0857 ------------------------------------------------------------------------------ NSTEP = 5314 TIME(PS) = 5.314 TEMP(K) = 1002.43 PRESS = 0.0 Etot = 6.1327 EKtot = 5.9761 EPtot = 0.1566 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0856 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2422 EAMBER (non-restraint) = -0.0856 ------------------------------------------------------------------------------ NSTEP = 5315 TIME(PS) = 5.315 TEMP(K) = 989.80 PRESS = 0.0 Etot = 6.0584 EKtot = 5.9008 EPtot = 0.1576 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0855 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2431 EAMBER (non-restraint) = -0.0855 ------------------------------------------------------------------------------ NSTEP = 5316 TIME(PS) = 5.316 TEMP(K) = 969.51 PRESS = 0.0 Etot = 5.9384 EKtot = 5.7798 EPtot = 0.1586 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0854 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2440 EAMBER (non-restraint) = -0.0854 ------------------------------------------------------------------------------ NSTEP = 5317 TIME(PS) = 5.317 TEMP(K) = 931.49 PRESS = 0.0 Etot = 5.7127 EKtot = 5.5531 EPtot = 0.1596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0852 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2448 EAMBER (non-restraint) = -0.0852 ------------------------------------------------------------------------------ NSTEP = 5318 TIME(PS) = 5.318 TEMP(K) = 903.85 PRESS = 0.0 Etot = 5.5488 EKtot = 5.3884 EPtot = 0.1604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0851 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2456 EAMBER (non-restraint) = -0.0851 ------------------------------------------------------------------------------ NSTEP = 5319 TIME(PS) = 5.319 TEMP(K) = 902.81 PRESS = 0.0 Etot = 5.5435 EKtot = 5.3822 EPtot = 0.1613 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0850 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2463 EAMBER (non-restraint) = -0.0850 ------------------------------------------------------------------------------ NSTEP = 5320 TIME(PS) = 5.320 TEMP(K) = 913.67 PRESS = 0.0 Etot = 5.6091 EKtot = 5.4469 EPtot = 0.1622 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0849 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2471 EAMBER (non-restraint) = -0.0849 ------------------------------------------------------------------------------ NSTEP = 5321 TIME(PS) = 5.321 TEMP(K) = 922.66 PRESS = 0.0 Etot = 5.6636 EKtot = 5.5005 EPtot = 0.1631 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0848 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2479 EAMBER (non-restraint) = -0.0848 ------------------------------------------------------------------------------ NSTEP = 5322 TIME(PS) = 5.322 TEMP(K) = 895.88 PRESS = 0.0 Etot = 5.5049 EKtot = 5.3409 EPtot = 0.1640 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0847 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2487 EAMBER (non-restraint) = -0.0847 ------------------------------------------------------------------------------ NSTEP = 5323 TIME(PS) = 5.323 TEMP(K) = 875.33 PRESS = 0.0 Etot = 5.3833 EKtot = 5.2183 EPtot = 0.1649 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0846 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2495 EAMBER (non-restraint) = -0.0846 ------------------------------------------------------------------------------ NSTEP = 5324 TIME(PS) = 5.324 TEMP(K) = 883.09 PRESS = 0.0 Etot = 5.4304 EKtot = 5.2646 EPtot = 0.1658 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0845 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2502 EAMBER (non-restraint) = -0.0845 ------------------------------------------------------------------------------ NSTEP = 5325 TIME(PS) = 5.325 TEMP(K) = 881.26 PRESS = 0.0 Etot = 5.4203 EKtot = 5.2537 EPtot = 0.1666 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0844 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2510 EAMBER (non-restraint) = -0.0844 ------------------------------------------------------------------------------ NSTEP = 5326 TIME(PS) = 5.326 TEMP(K) = 901.18 PRESS = 0.0 Etot = 5.5398 EKtot = 5.3724 EPtot = 0.1674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0843 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2516 EAMBER (non-restraint) = -0.0843 ------------------------------------------------------------------------------ NSTEP = 5327 TIME(PS) = 5.327 TEMP(K) = 927.66 PRESS = 0.0 Etot = 5.6985 EKtot = 5.5303 EPtot = 0.1682 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0842 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2524 EAMBER (non-restraint) = -0.0842 ------------------------------------------------------------------------------ NSTEP = 5328 TIME(PS) = 5.328 TEMP(K) = 944.21 PRESS = 0.0 Etot = 5.7980 EKtot = 5.6290 EPtot = 0.1690 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0841 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2531 EAMBER (non-restraint) = -0.0841 ------------------------------------------------------------------------------ NSTEP = 5329 TIME(PS) = 5.329 TEMP(K) = 971.52 PRESS = 0.0 Etot = 5.9617 EKtot = 5.7918 EPtot = 0.1699 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0840 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2539 EAMBER (non-restraint) = -0.0840 ------------------------------------------------------------------------------ NSTEP = 5330 TIME(PS) = 5.330 TEMP(K) = 987.67 PRESS = 0.0 Etot = 6.0589 EKtot = 5.8881 EPtot = 0.1708 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0839 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2546 EAMBER (non-restraint) = -0.0839 ------------------------------------------------------------------------------ NSTEP = 5331 TIME(PS) = 5.331 TEMP(K) = 1004.83 PRESS = 0.0 Etot = 6.1620 EKtot = 5.9904 EPtot = 0.1717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0837 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2554 EAMBER (non-restraint) = -0.0837 ------------------------------------------------------------------------------ NSTEP = 5332 TIME(PS) = 5.332 TEMP(K) = 1016.99 PRESS = 0.0 Etot = 6.2355 EKtot = 6.0629 EPtot = 0.1726 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0836 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2562 EAMBER (non-restraint) = -0.0836 ------------------------------------------------------------------------------ NSTEP = 5333 TIME(PS) = 5.333 TEMP(K) = 1009.58 PRESS = 0.0 Etot = 6.1922 EKtot = 6.0187 EPtot = 0.1735 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0835 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2571 EAMBER (non-restraint) = -0.0835 ------------------------------------------------------------------------------ NSTEP = 5334 TIME(PS) = 5.334 TEMP(K) = 989.24 PRESS = 0.0 Etot = 6.0719 EKtot = 5.8974 EPtot = 0.1745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0834 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2579 EAMBER (non-restraint) = -0.0834 ------------------------------------------------------------------------------ NSTEP = 5335 TIME(PS) = 5.335 TEMP(K) = 966.57 PRESS = 0.0 Etot = 5.9377 EKtot = 5.7623 EPtot = 0.1754 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0833 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2587 EAMBER (non-restraint) = -0.0833 ------------------------------------------------------------------------------ NSTEP = 5336 TIME(PS) = 5.336 TEMP(K) = 931.45 PRESS = 0.0 Etot = 5.7293 EKtot = 5.5529 EPtot = 0.1764 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0832 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2595 EAMBER (non-restraint) = -0.0832 ------------------------------------------------------------------------------ NSTEP = 5337 TIME(PS) = 5.337 TEMP(K) = 882.05 PRESS = 0.0 Etot = 5.4357 EKtot = 5.2584 EPtot = 0.1773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0830 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2603 EAMBER (non-restraint) = -0.0830 ------------------------------------------------------------------------------ NSTEP = 5338 TIME(PS) = 5.338 TEMP(K) = 842.93 PRESS = 0.0 Etot = 5.2034 EKtot = 5.0252 EPtot = 0.1782 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0829 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2611 EAMBER (non-restraint) = -0.0829 ------------------------------------------------------------------------------ NSTEP = 5339 TIME(PS) = 5.339 TEMP(K) = 814.00 PRESS = 0.0 Etot = 5.0318 EKtot = 4.8528 EPtot = 0.1791 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0828 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2619 EAMBER (non-restraint) = -0.0828 ------------------------------------------------------------------------------ NSTEP = 5340 TIME(PS) = 5.340 TEMP(K) = 799.08 PRESS = 0.0 Etot = 4.9437 EKtot = 4.7638 EPtot = 0.1799 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0827 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2625 EAMBER (non-restraint) = -0.0827 ------------------------------------------------------------------------------ NSTEP = 5341 TIME(PS) = 5.341 TEMP(K) = 781.22 PRESS = 0.0 Etot = 4.8379 EKtot = 4.6573 EPtot = 0.1806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0825 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2632 EAMBER (non-restraint) = -0.0825 ------------------------------------------------------------------------------ NSTEP = 5342 TIME(PS) = 5.342 TEMP(K) = 774.55 PRESS = 0.0 Etot = 4.7990 EKtot = 4.6175 EPtot = 0.1815 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0824 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2639 EAMBER (non-restraint) = -0.0824 ------------------------------------------------------------------------------ NSTEP = 5343 TIME(PS) = 5.343 TEMP(K) = 785.91 PRESS = 0.0 Etot = 4.8676 EKtot = 4.6853 EPtot = 0.1823 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0823 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2646 EAMBER (non-restraint) = -0.0823 ------------------------------------------------------------------------------ NSTEP = 5344 TIME(PS) = 5.344 TEMP(K) = 771.73 PRESS = 0.0 Etot = 4.7839 EKtot = 4.6007 EPtot = 0.1831 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0822 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2653 EAMBER (non-restraint) = -0.0822 ------------------------------------------------------------------------------ NSTEP = 5345 TIME(PS) = 5.345 TEMP(K) = 765.87 PRESS = 0.0 Etot = 4.7498 EKtot = 4.5658 EPtot = 0.1839 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0821 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2660 EAMBER (non-restraint) = -0.0821 ------------------------------------------------------------------------------ NSTEP = 5346 TIME(PS) = 5.346 TEMP(K) = 783.44 PRESS = 0.0 Etot = 4.8553 EKtot = 4.6706 EPtot = 0.1848 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0820 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2667 EAMBER (non-restraint) = -0.0820 ------------------------------------------------------------------------------ NSTEP = 5347 TIME(PS) = 5.347 TEMP(K) = 802.74 PRESS = 0.0 Etot = 4.9712 EKtot = 4.7856 EPtot = 0.1856 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0818 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2674 EAMBER (non-restraint) = -0.0818 ------------------------------------------------------------------------------ NSTEP = 5348 TIME(PS) = 5.348 TEMP(K) = 822.42 PRESS = 0.0 Etot = 5.0892 EKtot = 4.9029 EPtot = 0.1863 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0817 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2680 EAMBER (non-restraint) = -0.0817 ------------------------------------------------------------------------------ NSTEP = 5349 TIME(PS) = 5.349 TEMP(K) = 827.39 PRESS = 0.0 Etot = 5.1196 EKtot = 4.9326 EPtot = 0.1871 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2687 EAMBER (non-restraint) = -0.0816 ------------------------------------------------------------------------------ NSTEP = 5350 TIME(PS) = 5.350 TEMP(K) = 844.60 PRESS = 0.0 Etot = 5.2230 EKtot = 5.0352 EPtot = 0.1879 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2694 EAMBER (non-restraint) = -0.0815 ------------------------------------------------------------------------------ NSTEP = 5351 TIME(PS) = 5.351 TEMP(K) = 837.77 PRESS = 0.0 Etot = 5.1830 EKtot = 4.9944 EPtot = 0.1886 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2700 EAMBER (non-restraint) = -0.0814 ------------------------------------------------------------------------------ NSTEP = 5352 TIME(PS) = 5.352 TEMP(K) = 807.16 PRESS = 0.0 Etot = 5.0012 EKtot = 4.8119 EPtot = 0.1893 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0813 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2706 EAMBER (non-restraint) = -0.0813 ------------------------------------------------------------------------------ NSTEP = 5353 TIME(PS) = 5.353 TEMP(K) = 794.17 PRESS = 0.0 Etot = 4.9246 EKtot = 4.7345 EPtot = 0.1900 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2712 EAMBER (non-restraint) = -0.0812 ------------------------------------------------------------------------------ NSTEP = 5354 TIME(PS) = 5.354 TEMP(K) = 799.25 PRESS = 0.0 Etot = 4.9555 EKtot = 4.7648 EPtot = 0.1907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2719 EAMBER (non-restraint) = -0.0811 ------------------------------------------------------------------------------ NSTEP = 5355 TIME(PS) = 5.355 TEMP(K) = 823.83 PRESS = 0.0 Etot = 5.1027 EKtot = 4.9113 EPtot = 0.1914 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2725 EAMBER (non-restraint) = -0.0810 ------------------------------------------------------------------------------ NSTEP = 5356 TIME(PS) = 5.356 TEMP(K) = 840.75 PRESS = 0.0 Etot = 5.2042 EKtot = 5.0122 EPtot = 0.1920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2730 EAMBER (non-restraint) = -0.0810 ------------------------------------------------------------------------------ NSTEP = 5357 TIME(PS) = 5.357 TEMP(K) = 839.63 PRESS = 0.0 Etot = 5.1982 EKtot = 5.0055 EPtot = 0.1927 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2736 EAMBER (non-restraint) = -0.0809 ------------------------------------------------------------------------------ NSTEP = 5358 TIME(PS) = 5.358 TEMP(K) = 830.59 PRESS = 0.0 Etot = 5.1450 EKtot = 4.9516 EPtot = 0.1934 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0808 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2742 EAMBER (non-restraint) = -0.0808 ------------------------------------------------------------------------------ NSTEP = 5359 TIME(PS) = 5.359 TEMP(K) = 813.93 PRESS = 0.0 Etot = 5.0465 EKtot = 4.8523 EPtot = 0.1942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0807 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2749 EAMBER (non-restraint) = -0.0807 ------------------------------------------------------------------------------ NSTEP = 5360 TIME(PS) = 5.360 TEMP(K) = 797.40 PRESS = 0.0 Etot = 4.9488 EKtot = 4.7538 EPtot = 0.1950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0806 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2756 EAMBER (non-restraint) = -0.0806 ------------------------------------------------------------------------------ NSTEP = 5361 TIME(PS) = 5.361 TEMP(K) = 793.55 PRESS = 0.0 Etot = 4.9265 EKtot = 4.7308 EPtot = 0.1957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0805 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2762 EAMBER (non-restraint) = -0.0805 ------------------------------------------------------------------------------ NSTEP = 5362 TIME(PS) = 5.362 TEMP(K) = 778.72 PRESS = 0.0 Etot = 4.8388 EKtot = 4.6424 EPtot = 0.1964 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0804 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2769 EAMBER (non-restraint) = -0.0804 ------------------------------------------------------------------------------ NSTEP = 5363 TIME(PS) = 5.363 TEMP(K) = 751.58 PRESS = 0.0 Etot = 4.6776 EKtot = 4.4806 EPtot = 0.1971 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0803 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2774 EAMBER (non-restraint) = -0.0803 ------------------------------------------------------------------------------ NSTEP = 5364 TIME(PS) = 5.364 TEMP(K) = 730.10 PRESS = 0.0 Etot = 4.5503 EKtot = 4.3526 EPtot = 0.1977 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0803 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2780 EAMBER (non-restraint) = -0.0803 ------------------------------------------------------------------------------ NSTEP = 5365 TIME(PS) = 5.365 TEMP(K) = 707.61 PRESS = 0.0 Etot = 4.4168 EKtot = 4.2185 EPtot = 0.1983 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0802 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2784 EAMBER (non-restraint) = -0.0802 ------------------------------------------------------------------------------ NSTEP = 5366 TIME(PS) = 5.366 TEMP(K) = 703.37 PRESS = 0.0 Etot = 4.3919 EKtot = 4.1932 EPtot = 0.1987 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0801 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2788 EAMBER (non-restraint) = -0.0801 ------------------------------------------------------------------------------ NSTEP = 5367 TIME(PS) = 5.367 TEMP(K) = 720.78 PRESS = 0.0 Etot = 4.4963 EKtot = 4.2970 EPtot = 0.1992 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0800 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2793 EAMBER (non-restraint) = -0.0800 ------------------------------------------------------------------------------ NSTEP = 5368 TIME(PS) = 5.368 TEMP(K) = 747.47 PRESS = 0.0 Etot = 4.6559 EKtot = 4.4561 EPtot = 0.1998 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0799 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2797 EAMBER (non-restraint) = -0.0799 ------------------------------------------------------------------------------ NSTEP = 5369 TIME(PS) = 5.369 TEMP(K) = 796.73 PRESS = 0.0 Etot = 4.9502 EKtot = 4.7497 EPtot = 0.2004 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0798 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2802 EAMBER (non-restraint) = -0.0798 ------------------------------------------------------------------------------ NSTEP = 5370 TIME(PS) = 5.370 TEMP(K) = 832.41 PRESS = 0.0 Etot = 5.1635 EKtot = 4.9625 EPtot = 0.2011 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0797 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2808 EAMBER (non-restraint) = -0.0797 ------------------------------------------------------------------------------ NSTEP = 5371 TIME(PS) = 5.371 TEMP(K) = 835.87 PRESS = 0.0 Etot = 5.1848 EKtot = 4.9831 EPtot = 0.2017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2814 EAMBER (non-restraint) = -0.0796 ------------------------------------------------------------------------------ NSTEP = 5372 TIME(PS) = 5.372 TEMP(K) = 826.50 PRESS = 0.0 Etot = 5.1296 EKtot = 4.9272 EPtot = 0.2024 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0795 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2819 EAMBER (non-restraint) = -0.0795 ------------------------------------------------------------------------------ NSTEP = 5373 TIME(PS) = 5.373 TEMP(K) = 817.63 PRESS = 0.0 Etot = 5.0774 EKtot = 4.8743 EPtot = 0.2030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2825 EAMBER (non-restraint) = -0.0794 ------------------------------------------------------------------------------ NSTEP = 5374 TIME(PS) = 5.374 TEMP(K) = 803.67 PRESS = 0.0 Etot = 4.9948 EKtot = 4.7911 EPtot = 0.2037 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2831 EAMBER (non-restraint) = -0.0794 ------------------------------------------------------------------------------ NSTEP = 5375 TIME(PS) = 5.375 TEMP(K) = 785.29 PRESS = 0.0 Etot = 4.8861 EKtot = 4.6816 EPtot = 0.2045 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2838 EAMBER (non-restraint) = -0.0793 ------------------------------------------------------------------------------ NSTEP = 5376 TIME(PS) = 5.376 TEMP(K) = 782.05 PRESS = 0.0 Etot = 4.8675 EKtot = 4.6622 EPtot = 0.2053 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2844 EAMBER (non-restraint) = -0.0792 ------------------------------------------------------------------------------ NSTEP = 5377 TIME(PS) = 5.377 TEMP(K) = 784.87 PRESS = 0.0 Etot = 4.8851 EKtot = 4.6791 EPtot = 0.2061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0791 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2852 EAMBER (non-restraint) = -0.0791 ------------------------------------------------------------------------------ NSTEP = 5378 TIME(PS) = 5.378 TEMP(K) = 760.17 PRESS = 0.0 Etot = 4.7386 EKtot = 4.5318 EPtot = 0.2068 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2858 EAMBER (non-restraint) = -0.0790 ------------------------------------------------------------------------------ NSTEP = 5379 TIME(PS) = 5.379 TEMP(K) = 738.67 PRESS = 0.0 Etot = 4.6112 EKtot = 4.4036 EPtot = 0.2076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0789 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2865 EAMBER (non-restraint) = -0.0789 ------------------------------------------------------------------------------ NSTEP = 5380 TIME(PS) = 5.380 TEMP(K) = 747.90 PRESS = 0.0 Etot = 4.6671 EKtot = 4.4586 EPtot = 0.2084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0788 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2873 EAMBER (non-restraint) = -0.0788 ------------------------------------------------------------------------------ NSTEP = 5381 TIME(PS) = 5.381 TEMP(K) = 765.81 PRESS = 0.0 Etot = 4.7747 EKtot = 4.5654 EPtot = 0.2093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0787 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2880 EAMBER (non-restraint) = -0.0787 ------------------------------------------------------------------------------ NSTEP = 5382 TIME(PS) = 5.382 TEMP(K) = 774.91 PRESS = 0.0 Etot = 4.8298 EKtot = 4.6197 EPtot = 0.2101 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0786 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2888 EAMBER (non-restraint) = -0.0786 ------------------------------------------------------------------------------ NSTEP = 5383 TIME(PS) = 5.383 TEMP(K) = 764.65 PRESS = 0.0 Etot = 4.7695 EKtot = 4.5585 EPtot = 0.2110 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0786 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2896 EAMBER (non-restraint) = -0.0786 ------------------------------------------------------------------------------ NSTEP = 5384 TIME(PS) = 5.384 TEMP(K) = 763.56 PRESS = 0.0 Etot = 4.7639 EKtot = 4.5520 EPtot = 0.2119 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0785 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2904 EAMBER (non-restraint) = -0.0785 ------------------------------------------------------------------------------ NSTEP = 5385 TIME(PS) = 5.385 TEMP(K) = 765.74 PRESS = 0.0 Etot = 4.7778 EKtot = 4.5650 EPtot = 0.2128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0784 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2912 EAMBER (non-restraint) = -0.0784 ------------------------------------------------------------------------------ NSTEP = 5386 TIME(PS) = 5.386 TEMP(K) = 748.59 PRESS = 0.0 Etot = 4.6765 EKtot = 4.4628 EPtot = 0.2138 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0783 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2921 EAMBER (non-restraint) = -0.0783 ------------------------------------------------------------------------------ NSTEP = 5387 TIME(PS) = 5.387 TEMP(K) = 748.08 PRESS = 0.0 Etot = 4.6744 EKtot = 4.4597 EPtot = 0.2147 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0782 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2929 EAMBER (non-restraint) = -0.0782 ------------------------------------------------------------------------------ NSTEP = 5388 TIME(PS) = 5.388 TEMP(K) = 752.03 PRESS = 0.0 Etot = 4.6989 EKtot = 4.4833 EPtot = 0.2156 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0782 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2937 EAMBER (non-restraint) = -0.0782 ------------------------------------------------------------------------------ NSTEP = 5389 TIME(PS) = 5.389 TEMP(K) = 764.98 PRESS = 0.0 Etot = 4.7770 EKtot = 4.5605 EPtot = 0.2165 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0781 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2946 EAMBER (non-restraint) = -0.0781 ------------------------------------------------------------------------------ NSTEP = 5390 TIME(PS) = 5.390 TEMP(K) = 791.22 PRESS = 0.0 Etot = 4.9343 EKtot = 4.7169 EPtot = 0.2174 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0780 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2954 EAMBER (non-restraint) = -0.0780 ------------------------------------------------------------------------------ NSTEP = 5391 TIME(PS) = 5.391 TEMP(K) = 799.85 PRESS = 0.0 Etot = 4.9865 EKtot = 4.7684 EPtot = 0.2181 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0779 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2960 EAMBER (non-restraint) = -0.0779 ------------------------------------------------------------------------------ NSTEP = 5392 TIME(PS) = 5.392 TEMP(K) = 819.48 PRESS = 0.0 Etot = 5.1042 EKtot = 4.8854 EPtot = 0.2188 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0778 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2967 EAMBER (non-restraint) = -0.0778 ------------------------------------------------------------------------------ NSTEP = 5393 TIME(PS) = 5.393 TEMP(K) = 829.39 PRESS = 0.0 Etot = 5.1641 EKtot = 4.9445 EPtot = 0.2196 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0778 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2974 EAMBER (non-restraint) = -0.0778 ------------------------------------------------------------------------------ NSTEP = 5394 TIME(PS) = 5.394 TEMP(K) = 834.32 PRESS = 0.0 Etot = 5.1943 EKtot = 4.9739 EPtot = 0.2204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0777 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2981 EAMBER (non-restraint) = -0.0777 ------------------------------------------------------------------------------ NSTEP = 5395 TIME(PS) = 5.395 TEMP(K) = 833.03 PRESS = 0.0 Etot = 5.1875 EKtot = 4.9662 EPtot = 0.2213 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0776 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2989 EAMBER (non-restraint) = -0.0776 ------------------------------------------------------------------------------ NSTEP = 5396 TIME(PS) = 5.396 TEMP(K) = 836.47 PRESS = 0.0 Etot = 5.2090 EKtot = 4.9867 EPtot = 0.2223 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0775 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2998 EAMBER (non-restraint) = -0.0775 ------------------------------------------------------------------------------ NSTEP = 5397 TIME(PS) = 5.397 TEMP(K) = 843.60 PRESS = 0.0 Etot = 5.2526 EKtot = 5.0292 EPtot = 0.2233 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0774 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3008 EAMBER (non-restraint) = -0.0774 ------------------------------------------------------------------------------ NSTEP = 5398 TIME(PS) = 5.398 TEMP(K) = 813.94 PRESS = 0.0 Etot = 5.0769 EKtot = 4.8523 EPtot = 0.2245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0774 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3019 EAMBER (non-restraint) = -0.0774 ------------------------------------------------------------------------------ NSTEP = 5399 TIME(PS) = 5.399 TEMP(K) = 809.33 PRESS = 0.0 Etot = 5.0505 EKtot = 4.8249 EPtot = 0.2256 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0773 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3029 EAMBER (non-restraint) = -0.0773 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 5.400 TEMP(K) = 836.04 PRESS = 0.0 Etot = 5.2107 EKtot = 4.9841 EPtot = 0.2266 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0772 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3039 EAMBER (non-restraint) = -0.0772 ------------------------------------------------------------------------------ NSTEP = 5401 TIME(PS) = 5.401 TEMP(K) = 854.97 PRESS = 0.0 Etot = 5.3246 EKtot = 5.0970 EPtot = 0.2276 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0772 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3048 EAMBER (non-restraint) = -0.0772 ------------------------------------------------------------------------------ NSTEP = 5402 TIME(PS) = 5.402 TEMP(K) = 855.54 PRESS = 0.0 Etot = 5.3289 EKtot = 5.1004 EPtot = 0.2286 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0771 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3057 EAMBER (non-restraint) = -0.0771 ------------------------------------------------------------------------------ NSTEP = 5403 TIME(PS) = 5.403 TEMP(K) = 855.23 PRESS = 0.0 Etot = 5.3281 EKtot = 5.0985 EPtot = 0.2296 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0770 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3066 EAMBER (non-restraint) = -0.0770 ------------------------------------------------------------------------------ NSTEP = 5404 TIME(PS) = 5.404 TEMP(K) = 859.39 PRESS = 0.0 Etot = 5.3539 EKtot = 5.1233 EPtot = 0.2306 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0770 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3075 EAMBER (non-restraint) = -0.0770 ------------------------------------------------------------------------------ NSTEP = 5405 TIME(PS) = 5.405 TEMP(K) = 851.85 PRESS = 0.0 Etot = 5.3099 EKtot = 5.0784 EPtot = 0.2316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0769 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3085 EAMBER (non-restraint) = -0.0769 ------------------------------------------------------------------------------ NSTEP = 5406 TIME(PS) = 5.406 TEMP(K) = 850.50 PRESS = 0.0 Etot = 5.3029 EKtot = 5.0703 EPtot = 0.2326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0768 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3094 EAMBER (non-restraint) = -0.0768 ------------------------------------------------------------------------------ NSTEP = 5407 TIME(PS) = 5.407 TEMP(K) = 845.76 PRESS = 0.0 Etot = 5.2757 EKtot = 5.0421 EPtot = 0.2336 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0768 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3104 EAMBER (non-restraint) = -0.0768 ------------------------------------------------------------------------------ NSTEP = 5408 TIME(PS) = 5.408 TEMP(K) = 818.53 PRESS = 0.0 Etot = 5.1144 EKtot = 4.8798 EPtot = 0.2346 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0767 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3113 EAMBER (non-restraint) = -0.0767 ------------------------------------------------------------------------------ NSTEP = 5409 TIME(PS) = 5.409 TEMP(K) = 785.46 PRESS = 0.0 Etot = 4.9183 EKtot = 4.6826 EPtot = 0.2357 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0766 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3123 EAMBER (non-restraint) = -0.0766 ------------------------------------------------------------------------------ NSTEP = 5410 TIME(PS) = 5.410 TEMP(K) = 760.47 PRESS = 0.0 Etot = 4.7703 EKtot = 4.5336 EPtot = 0.2367 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0766 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3133 EAMBER (non-restraint) = -0.0766 ------------------------------------------------------------------------------ NSTEP = 5411 TIME(PS) = 5.411 TEMP(K) = 745.54 PRESS = 0.0 Etot = 4.6823 EKtot = 4.4446 EPtot = 0.2377 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0765 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3142 EAMBER (non-restraint) = -0.0765 ------------------------------------------------------------------------------ NSTEP = 5412 TIME(PS) = 5.412 TEMP(K) = 743.26 PRESS = 0.0 Etot = 4.6697 EKtot = 4.4310 EPtot = 0.2387 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0764 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3151 EAMBER (non-restraint) = -0.0764 ------------------------------------------------------------------------------ NSTEP = 5413 TIME(PS) = 5.413 TEMP(K) = 764.06 PRESS = 0.0 Etot = 4.7946 EKtot = 4.5550 EPtot = 0.2396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0764 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3160 EAMBER (non-restraint) = -0.0764 ------------------------------------------------------------------------------ NSTEP = 5414 TIME(PS) = 5.414 TEMP(K) = 789.91 PRESS = 0.0 Etot = 4.9496 EKtot = 4.7091 EPtot = 0.2405 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0763 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3168 EAMBER (non-restraint) = -0.0763 ------------------------------------------------------------------------------ NSTEP = 5415 TIME(PS) = 5.415 TEMP(K) = 785.11 PRESS = 0.0 Etot = 4.9219 EKtot = 4.6805 EPtot = 0.2414 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0762 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3177 EAMBER (non-restraint) = -0.0762 ------------------------------------------------------------------------------ NSTEP = 5416 TIME(PS) = 5.416 TEMP(K) = 755.62 PRESS = 0.0 Etot = 4.7470 EKtot = 4.5047 EPtot = 0.2424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0762 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3185 EAMBER (non-restraint) = -0.0762 ------------------------------------------------------------------------------ NSTEP = 5417 TIME(PS) = 5.417 TEMP(K) = 726.82 PRESS = 0.0 Etot = 4.5763 EKtot = 4.3330 EPtot = 0.2433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0761 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3194 EAMBER (non-restraint) = -0.0761 ------------------------------------------------------------------------------ NSTEP = 5418 TIME(PS) = 5.418 TEMP(K) = 693.80 PRESS = 0.0 Etot = 4.3803 EKtot = 4.1362 EPtot = 0.2442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0761 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3202 EAMBER (non-restraint) = -0.0761 ------------------------------------------------------------------------------ NSTEP = 5419 TIME(PS) = 5.419 TEMP(K) = 676.90 PRESS = 0.0 Etot = 4.2804 EKtot = 4.0354 EPtot = 0.2450 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0760 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3210 EAMBER (non-restraint) = -0.0760 ------------------------------------------------------------------------------ NSTEP = 5420 TIME(PS) = 5.420 TEMP(K) = 692.28 PRESS = 0.0 Etot = 4.3731 EKtot = 4.1271 EPtot = 0.2460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0760 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3220 EAMBER (non-restraint) = -0.0760 ------------------------------------------------------------------------------ NSTEP = 5421 TIME(PS) = 5.421 TEMP(K) = 711.31 PRESS = 0.0 Etot = 4.4876 EKtot = 4.2405 EPtot = 0.2471 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0759 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3230 EAMBER (non-restraint) = -0.0759 ------------------------------------------------------------------------------ NSTEP = 5422 TIME(PS) = 5.422 TEMP(K) = 725.86 PRESS = 0.0 Etot = 4.5754 EKtot = 4.3273 EPtot = 0.2481 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0759 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3240 EAMBER (non-restraint) = -0.0759 ------------------------------------------------------------------------------ NSTEP = 5423 TIME(PS) = 5.423 TEMP(K) = 734.47 PRESS = 0.0 Etot = 4.6278 EKtot = 4.3786 EPtot = 0.2492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0758 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3251 EAMBER (non-restraint) = -0.0758 ------------------------------------------------------------------------------ NSTEP = 5424 TIME(PS) = 5.424 TEMP(K) = 739.21 PRESS = 0.0 Etot = 4.6573 EKtot = 4.4068 EPtot = 0.2504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0758 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3262 EAMBER (non-restraint) = -0.0758 ------------------------------------------------------------------------------ NSTEP = 5425 TIME(PS) = 5.425 TEMP(K) = 742.17 PRESS = 0.0 Etot = 4.6762 EKtot = 4.4245 EPtot = 0.2517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0758 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3274 EAMBER (non-restraint) = -0.0758 ------------------------------------------------------------------------------ NSTEP = 5426 TIME(PS) = 5.426 TEMP(K) = 746.23 PRESS = 0.0 Etot = 4.7016 EKtot = 4.4487 EPtot = 0.2529 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0757 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3286 EAMBER (non-restraint) = -0.0757 ------------------------------------------------------------------------------ NSTEP = 5427 TIME(PS) = 5.427 TEMP(K) = 734.57 PRESS = 0.0 Etot = 4.6332 EKtot = 4.3792 EPtot = 0.2540 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0757 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3297 EAMBER (non-restraint) = -0.0757 ------------------------------------------------------------------------------ NSTEP = 5428 TIME(PS) = 5.428 TEMP(K) = 753.78 PRESS = 0.0 Etot = 4.7489 EKtot = 4.4937 EPtot = 0.2552 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0756 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3308 EAMBER (non-restraint) = -0.0756 ------------------------------------------------------------------------------ NSTEP = 5429 TIME(PS) = 5.429 TEMP(K) = 761.26 PRESS = 0.0 Etot = 4.7947 EKtot = 4.5383 EPtot = 0.2564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0756 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3320 EAMBER (non-restraint) = -0.0756 ------------------------------------------------------------------------------ NSTEP = 5430 TIME(PS) = 5.430 TEMP(K) = 740.78 PRESS = 0.0 Etot = 4.6738 EKtot = 4.4162 EPtot = 0.2576 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0755 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3331 EAMBER (non-restraint) = -0.0755 ------------------------------------------------------------------------------ NSTEP = 5431 TIME(PS) = 5.431 TEMP(K) = 745.36 PRESS = 0.0 Etot = 4.7023 EKtot = 4.4435 EPtot = 0.2588 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0755 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3343 EAMBER (non-restraint) = -0.0755 ------------------------------------------------------------------------------ NSTEP = 5432 TIME(PS) = 5.432 TEMP(K) = 732.57 PRESS = 0.0 Etot = 4.6273 EKtot = 4.3673 EPtot = 0.2600 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0755 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3355 EAMBER (non-restraint) = -0.0755 ------------------------------------------------------------------------------ NSTEP = 5433 TIME(PS) = 5.433 TEMP(K) = 712.23 PRESS = 0.0 Etot = 4.5072 EKtot = 4.2460 EPtot = 0.2612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3366 EAMBER (non-restraint) = -0.0754 ------------------------------------------------------------------------------ NSTEP = 5434 TIME(PS) = 5.434 TEMP(K) = 716.99 PRESS = 0.0 Etot = 4.5369 EKtot = 4.2744 EPtot = 0.2625 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3378 EAMBER (non-restraint) = -0.0754 ------------------------------------------------------------------------------ NSTEP = 5435 TIME(PS) = 5.435 TEMP(K) = 719.83 PRESS = 0.0 Etot = 4.5550 EKtot = 4.2913 EPtot = 0.2636 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3390 EAMBER (non-restraint) = -0.0754 ------------------------------------------------------------------------------ NSTEP = 5436 TIME(PS) = 5.436 TEMP(K) = 716.63 PRESS = 0.0 Etot = 4.5372 EKtot = 4.2723 EPtot = 0.2649 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0753 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3402 EAMBER (non-restraint) = -0.0753 ------------------------------------------------------------------------------ NSTEP = 5437 TIME(PS) = 5.437 TEMP(K) = 732.55 PRESS = 0.0 Etot = 4.6333 EKtot = 4.3671 EPtot = 0.2662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0753 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3415 EAMBER (non-restraint) = -0.0753 ------------------------------------------------------------------------------ NSTEP = 5438 TIME(PS) = 5.438 TEMP(K) = 739.43 PRESS = 0.0 Etot = 4.6755 EKtot = 4.4082 EPtot = 0.2674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0753 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3426 EAMBER (non-restraint) = -0.0753 ------------------------------------------------------------------------------ NSTEP = 5439 TIME(PS) = 5.439 TEMP(K) = 741.28 PRESS = 0.0 Etot = 4.6878 EKtot = 4.4192 EPtot = 0.2686 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0752 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3438 EAMBER (non-restraint) = -0.0752 ------------------------------------------------------------------------------ NSTEP = 5440 TIME(PS) = 5.440 TEMP(K) = 764.53 PRESS = 0.0 Etot = 4.8278 EKtot = 4.5578 EPtot = 0.2700 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0752 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3451 EAMBER (non-restraint) = -0.0752 ------------------------------------------------------------------------------ NSTEP = 5441 TIME(PS) = 5.441 TEMP(K) = 800.36 PRESS = 0.0 Etot = 5.0427 EKtot = 4.7714 EPtot = 0.2713 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0751 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3465 EAMBER (non-restraint) = -0.0751 ------------------------------------------------------------------------------ NSTEP = 5442 TIME(PS) = 5.442 TEMP(K) = 815.38 PRESS = 0.0 Etot = 5.1337 EKtot = 4.8610 EPtot = 0.2728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0751 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3479 EAMBER (non-restraint) = -0.0751 ------------------------------------------------------------------------------ NSTEP = 5443 TIME(PS) = 5.443 TEMP(K) = 819.52 PRESS = 0.0 Etot = 5.1598 EKtot = 4.8856 EPtot = 0.2742 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0750 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3492 EAMBER (non-restraint) = -0.0750 ------------------------------------------------------------------------------ NSTEP = 5444 TIME(PS) = 5.444 TEMP(K) = 782.98 PRESS = 0.0 Etot = 4.9433 EKtot = 4.6678 EPtot = 0.2755 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0750 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3505 EAMBER (non-restraint) = -0.0750 ------------------------------------------------------------------------------ NSTEP = 5445 TIME(PS) = 5.445 TEMP(K) = 733.87 PRESS = 0.0 Etot = 4.6519 EKtot = 4.3750 EPtot = 0.2769 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0749 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3518 EAMBER (non-restraint) = -0.0749 ------------------------------------------------------------------------------ NSTEP = 5446 TIME(PS) = 5.446 TEMP(K) = 721.18 PRESS = 0.0 Etot = 4.5776 EKtot = 4.2994 EPtot = 0.2782 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0748 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3530 EAMBER (non-restraint) = -0.0748 ------------------------------------------------------------------------------ NSTEP = 5447 TIME(PS) = 5.447 TEMP(K) = 718.51 PRESS = 0.0 Etot = 4.5629 EKtot = 4.2835 EPtot = 0.2794 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0748 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3542 EAMBER (non-restraint) = -0.0748 ------------------------------------------------------------------------------ NSTEP = 5448 TIME(PS) = 5.448 TEMP(K) = 709.08 PRESS = 0.0 Etot = 4.5079 EKtot = 4.2273 EPtot = 0.2806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0747 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3553 EAMBER (non-restraint) = -0.0747 ------------------------------------------------------------------------------ NSTEP = 5449 TIME(PS) = 5.449 TEMP(K) = 690.76 PRESS = 0.0 Etot = 4.3996 EKtot = 4.1180 EPtot = 0.2816 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0747 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3563 EAMBER (non-restraint) = -0.0747 ------------------------------------------------------------------------------ NSTEP = 5450 TIME(PS) = 5.450 TEMP(K) = 658.22 PRESS = 0.0 Etot = 4.2067 EKtot = 3.9240 EPtot = 0.2827 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0746 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3573 EAMBER (non-restraint) = -0.0746 ------------------------------------------------------------------------------ NSTEP = 5451 TIME(PS) = 5.451 TEMP(K) = 643.44 PRESS = 0.0 Etot = 4.1195 EKtot = 3.8359 EPtot = 0.2836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0746 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3582 EAMBER (non-restraint) = -0.0746 ------------------------------------------------------------------------------ NSTEP = 5452 TIME(PS) = 5.452 TEMP(K) = 657.17 PRESS = 0.0 Etot = 4.2024 EKtot = 3.9178 EPtot = 0.2846 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0745 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3592 EAMBER (non-restraint) = -0.0745 ------------------------------------------------------------------------------ NSTEP = 5453 TIME(PS) = 5.453 TEMP(K) = 664.79 PRESS = 0.0 Etot = 4.2488 EKtot = 3.9632 EPtot = 0.2856 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0745 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3601 EAMBER (non-restraint) = -0.0745 ------------------------------------------------------------------------------ NSTEP = 5454 TIME(PS) = 5.454 TEMP(K) = 649.27 PRESS = 0.0 Etot = 4.1573 EKtot = 3.8707 EPtot = 0.2866 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0745 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3611 EAMBER (non-restraint) = -0.0745 ------------------------------------------------------------------------------ NSTEP = 5455 TIME(PS) = 5.455 TEMP(K) = 622.40 PRESS = 0.0 Etot = 3.9983 EKtot = 3.7105 EPtot = 0.2877 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0744 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3622 EAMBER (non-restraint) = -0.0744 ------------------------------------------------------------------------------ NSTEP = 5456 TIME(PS) = 5.456 TEMP(K) = 626.18 PRESS = 0.0 Etot = 4.0218 EKtot = 3.7330 EPtot = 0.2888 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0744 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3632 EAMBER (non-restraint) = -0.0744 ------------------------------------------------------------------------------ NSTEP = 5457 TIME(PS) = 5.457 TEMP(K) = 646.13 PRESS = 0.0 Etot = 4.1419 EKtot = 3.8520 EPtot = 0.2899 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3642 EAMBER (non-restraint) = -0.0743 ------------------------------------------------------------------------------ NSTEP = 5458 TIME(PS) = 5.458 TEMP(K) = 658.04 PRESS = 0.0 Etot = 4.2139 EKtot = 3.9230 EPtot = 0.2909 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3651 EAMBER (non-restraint) = -0.0743 ------------------------------------------------------------------------------ NSTEP = 5459 TIME(PS) = 5.459 TEMP(K) = 658.64 PRESS = 0.0 Etot = 4.2184 EKtot = 3.9265 EPtot = 0.2919 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0742 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3661 EAMBER (non-restraint) = -0.0742 ------------------------------------------------------------------------------ NSTEP = 5460 TIME(PS) = 5.460 TEMP(K) = 670.24 PRESS = 0.0 Etot = 4.2886 EKtot = 3.9957 EPtot = 0.2930 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0741 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3671 EAMBER (non-restraint) = -0.0741 ------------------------------------------------------------------------------ NSTEP = 5461 TIME(PS) = 5.461 TEMP(K) = 678.57 PRESS = 0.0 Etot = 4.3395 EKtot = 4.0453 EPtot = 0.2941 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0741 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3682 EAMBER (non-restraint) = -0.0741 ------------------------------------------------------------------------------ NSTEP = 5462 TIME(PS) = 5.462 TEMP(K) = 688.22 PRESS = 0.0 Etot = 4.3981 EKtot = 4.1029 EPtot = 0.2953 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0740 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3692 EAMBER (non-restraint) = -0.0740 ------------------------------------------------------------------------------ NSTEP = 5463 TIME(PS) = 5.463 TEMP(K) = 700.49 PRESS = 0.0 Etot = 4.4725 EKtot = 4.1760 EPtot = 0.2965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0739 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3704 EAMBER (non-restraint) = -0.0739 ------------------------------------------------------------------------------ NSTEP = 5464 TIME(PS) = 5.464 TEMP(K) = 700.66 PRESS = 0.0 Etot = 4.4747 EKtot = 4.1770 EPtot = 0.2977 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0738 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3715 EAMBER (non-restraint) = -0.0738 ------------------------------------------------------------------------------ NSTEP = 5465 TIME(PS) = 5.465 TEMP(K) = 702.35 PRESS = 0.0 Etot = 4.4861 EKtot = 4.1871 EPtot = 0.2989 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0737 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3727 EAMBER (non-restraint) = -0.0737 ------------------------------------------------------------------------------ NSTEP = 5466 TIME(PS) = 5.466 TEMP(K) = 699.34 PRESS = 0.0 Etot = 4.4693 EKtot = 4.1692 EPtot = 0.3001 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0736 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3738 EAMBER (non-restraint) = -0.0736 ------------------------------------------------------------------------------ NSTEP = 5467 TIME(PS) = 5.467 TEMP(K) = 693.91 PRESS = 0.0 Etot = 4.4381 EKtot = 4.1368 EPtot = 0.3013 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0735 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3748 EAMBER (non-restraint) = -0.0735 ------------------------------------------------------------------------------ NSTEP = 5468 TIME(PS) = 5.468 TEMP(K) = 697.03 PRESS = 0.0 Etot = 4.4578 EKtot = 4.1554 EPtot = 0.3024 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0735 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3759 EAMBER (non-restraint) = -0.0735 ------------------------------------------------------------------------------ NSTEP = 5469 TIME(PS) = 5.469 TEMP(K) = 704.98 PRESS = 0.0 Etot = 4.5064 EKtot = 4.2028 EPtot = 0.3036 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0734 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3769 EAMBER (non-restraint) = -0.0734 ------------------------------------------------------------------------------ NSTEP = 5470 TIME(PS) = 5.470 TEMP(K) = 706.23 PRESS = 0.0 Etot = 4.5150 EKtot = 4.2103 EPtot = 0.3047 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0733 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3780 EAMBER (non-restraint) = -0.0733 ------------------------------------------------------------------------------ NSTEP = 5471 TIME(PS) = 5.471 TEMP(K) = 709.54 PRESS = 0.0 Etot = 4.5358 EKtot = 4.2300 EPtot = 0.3059 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0732 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3790 EAMBER (non-restraint) = -0.0732 ------------------------------------------------------------------------------ NSTEP = 5472 TIME(PS) = 5.472 TEMP(K) = 720.09 PRESS = 0.0 Etot = 4.5998 EKtot = 4.2928 EPtot = 0.3069 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0731 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3800 EAMBER (non-restraint) = -0.0731 ------------------------------------------------------------------------------ NSTEP = 5473 TIME(PS) = 5.473 TEMP(K) = 724.24 PRESS = 0.0 Etot = 4.6256 EKtot = 4.3176 EPtot = 0.3079 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0730 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3809 EAMBER (non-restraint) = -0.0730 ------------------------------------------------------------------------------ NSTEP = 5474 TIME(PS) = 5.474 TEMP(K) = 719.60 PRESS = 0.0 Etot = 4.5989 EKtot = 4.2900 EPtot = 0.3090 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0728 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3818 EAMBER (non-restraint) = -0.0728 ------------------------------------------------------------------------------ NSTEP = 5475 TIME(PS) = 5.475 TEMP(K) = 706.52 PRESS = 0.0 Etot = 4.5220 EKtot = 4.2120 EPtot = 0.3100 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3828 EAMBER (non-restraint) = -0.0727 ------------------------------------------------------------------------------ NSTEP = 5476 TIME(PS) = 5.476 TEMP(K) = 699.52 PRESS = 0.0 Etot = 4.4815 EKtot = 4.1703 EPtot = 0.3112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3838 EAMBER (non-restraint) = -0.0726 ------------------------------------------------------------------------------ NSTEP = 5477 TIME(PS) = 5.477 TEMP(K) = 689.17 PRESS = 0.0 Etot = 4.4209 EKtot = 4.1085 EPtot = 0.3124 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0725 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3849 EAMBER (non-restraint) = -0.0725 ------------------------------------------------------------------------------ NSTEP = 5478 TIME(PS) = 5.478 TEMP(K) = 673.73 PRESS = 0.0 Etot = 4.3301 EKtot = 4.0165 EPtot = 0.3136 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0724 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3859 EAMBER (non-restraint) = -0.0724 ------------------------------------------------------------------------------ NSTEP = 5479 TIME(PS) = 5.479 TEMP(K) = 679.70 PRESS = 0.0 Etot = 4.3669 EKtot = 4.0521 EPtot = 0.3149 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0723 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3871 EAMBER (non-restraint) = -0.0723 ------------------------------------------------------------------------------ NSTEP = 5480 TIME(PS) = 5.480 TEMP(K) = 677.77 PRESS = 0.0 Etot = 4.3568 EKtot = 4.0406 EPtot = 0.3162 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0721 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3884 EAMBER (non-restraint) = -0.0721 ------------------------------------------------------------------------------ NSTEP = 5481 TIME(PS) = 5.481 TEMP(K) = 649.30 PRESS = 0.0 Etot = 4.1884 EKtot = 3.8708 EPtot = 0.3176 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0720 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3896 EAMBER (non-restraint) = -0.0720 ------------------------------------------------------------------------------ NSTEP = 5482 TIME(PS) = 5.482 TEMP(K) = 645.78 PRESS = 0.0 Etot = 4.1688 EKtot = 3.8499 EPtot = 0.3189 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3908 EAMBER (non-restraint) = -0.0719 ------------------------------------------------------------------------------ NSTEP = 5483 TIME(PS) = 5.483 TEMP(K) = 658.40 PRESS = 0.0 Etot = 4.2454 EKtot = 3.9251 EPtot = 0.3203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0718 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3921 EAMBER (non-restraint) = -0.0718 ------------------------------------------------------------------------------ NSTEP = 5484 TIME(PS) = 5.484 TEMP(K) = 661.01 PRESS = 0.0 Etot = 4.2624 EKtot = 3.9406 EPtot = 0.3217 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0717 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3934 EAMBER (non-restraint) = -0.0717 ------------------------------------------------------------------------------ NSTEP = 5485 TIME(PS) = 5.485 TEMP(K) = 657.24 PRESS = 0.0 Etot = 4.2414 EKtot = 3.9182 EPtot = 0.3232 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0717 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3948 EAMBER (non-restraint) = -0.0717 ------------------------------------------------------------------------------ NSTEP = 5486 TIME(PS) = 5.486 TEMP(K) = 632.78 PRESS = 0.0 Etot = 4.0970 EKtot = 3.7724 EPtot = 0.3246 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3962 EAMBER (non-restraint) = -0.0716 ------------------------------------------------------------------------------ NSTEP = 5487 TIME(PS) = 5.487 TEMP(K) = 606.22 PRESS = 0.0 Etot = 3.9399 EKtot = 3.6140 EPtot = 0.3259 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0715 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3974 EAMBER (non-restraint) = -0.0715 ------------------------------------------------------------------------------ NSTEP = 5488 TIME(PS) = 5.488 TEMP(K) = 597.70 PRESS = 0.0 Etot = 3.8904 EKtot = 3.5633 EPtot = 0.3272 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0714 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3986 EAMBER (non-restraint) = -0.0714 ------------------------------------------------------------------------------ NSTEP = 5489 TIME(PS) = 5.489 TEMP(K) = 598.57 PRESS = 0.0 Etot = 3.8971 EKtot = 3.5684 EPtot = 0.3287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4000 EAMBER (non-restraint) = -0.0713 ------------------------------------------------------------------------------ NSTEP = 5490 TIME(PS) = 5.490 TEMP(K) = 596.30 PRESS = 0.0 Etot = 3.8850 EKtot = 3.5549 EPtot = 0.3301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0712 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4013 EAMBER (non-restraint) = -0.0712 ------------------------------------------------------------------------------ NSTEP = 5491 TIME(PS) = 5.491 TEMP(K) = 590.71 PRESS = 0.0 Etot = 3.8531 EKtot = 3.5216 EPtot = 0.3315 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0712 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4027 EAMBER (non-restraint) = -0.0712 ------------------------------------------------------------------------------ NSTEP = 5492 TIME(PS) = 5.492 TEMP(K) = 563.72 PRESS = 0.0 Etot = 3.6937 EKtot = 3.3607 EPtot = 0.3330 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0711 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4041 EAMBER (non-restraint) = -0.0711 ------------------------------------------------------------------------------ NSTEP = 5493 TIME(PS) = 5.493 TEMP(K) = 542.61 PRESS = 0.0 Etot = 3.5695 EKtot = 3.2348 EPtot = 0.3346 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0710 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4057 EAMBER (non-restraint) = -0.0710 ------------------------------------------------------------------------------ NSTEP = 5494 TIME(PS) = 5.494 TEMP(K) = 549.77 PRESS = 0.0 Etot = 3.6138 EKtot = 3.2775 EPtot = 0.3363 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0710 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4072 EAMBER (non-restraint) = -0.0710 ------------------------------------------------------------------------------ NSTEP = 5495 TIME(PS) = 5.495 TEMP(K) = 555.44 PRESS = 0.0 Etot = 3.6492 EKtot = 3.3113 EPtot = 0.3379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0709 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4088 EAMBER (non-restraint) = -0.0709 ------------------------------------------------------------------------------ NSTEP = 5496 TIME(PS) = 5.496 TEMP(K) = 538.17 PRESS = 0.0 Etot = 3.5480 EKtot = 3.2083 EPtot = 0.3396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0708 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4105 EAMBER (non-restraint) = -0.0708 ------------------------------------------------------------------------------ NSTEP = 5497 TIME(PS) = 5.497 TEMP(K) = 514.13 PRESS = 0.0 Etot = 3.4062 EKtot = 3.0650 EPtot = 0.3412 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0708 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4120 EAMBER (non-restraint) = -0.0708 ------------------------------------------------------------------------------ NSTEP = 5498 TIME(PS) = 5.498 TEMP(K) = 501.15 PRESS = 0.0 Etot = 3.3306 EKtot = 2.9877 EPtot = 0.3429 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4136 EAMBER (non-restraint) = -0.0707 ------------------------------------------------------------------------------ NSTEP = 5499 TIME(PS) = 5.499 TEMP(K) = 493.18 PRESS = 0.0 Etot = 3.2848 EKtot = 2.9401 EPtot = 0.3447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4153 EAMBER (non-restraint) = -0.0706 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 5.500 TEMP(K) = 480.29 PRESS = 0.0 Etot = 3.2097 EKtot = 2.8633 EPtot = 0.3464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4169 EAMBER (non-restraint) = -0.0706 ------------------------------------------------------------------------------ NSTEP = 5501 TIME(PS) = 5.501 TEMP(K) = 469.39 PRESS = 0.0 Etot = 3.1463 EKtot = 2.7983 EPtot = 0.3480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0705 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4185 EAMBER (non-restraint) = -0.0705 ------------------------------------------------------------------------------ NSTEP = 5502 TIME(PS) = 5.502 TEMP(K) = 464.30 PRESS = 0.0 Etot = 3.1177 EKtot = 2.7680 EPtot = 0.3497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4201 EAMBER (non-restraint) = -0.0704 ------------------------------------------------------------------------------ NSTEP = 5503 TIME(PS) = 5.503 TEMP(K) = 464.94 PRESS = 0.0 Etot = 3.1232 EKtot = 2.7718 EPtot = 0.3514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4218 EAMBER (non-restraint) = -0.0704 ------------------------------------------------------------------------------ NSTEP = 5504 TIME(PS) = 5.504 TEMP(K) = 475.92 PRESS = 0.0 Etot = 3.1905 EKtot = 2.8372 EPtot = 0.3532 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4236 EAMBER (non-restraint) = -0.0703 ------------------------------------------------------------------------------ NSTEP = 5505 TIME(PS) = 5.505 TEMP(K) = 481.74 PRESS = 0.0 Etot = 3.2270 EKtot = 2.8719 EPtot = 0.3551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0702 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4253 EAMBER (non-restraint) = -0.0702 ------------------------------------------------------------------------------ NSTEP = 5506 TIME(PS) = 5.506 TEMP(K) = 474.28 PRESS = 0.0 Etot = 3.1844 EKtot = 2.8275 EPtot = 0.3569 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0702 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4271 EAMBER (non-restraint) = -0.0702 ------------------------------------------------------------------------------ NSTEP = 5507 TIME(PS) = 5.507 TEMP(K) = 466.38 PRESS = 0.0 Etot = 3.1392 EKtot = 2.7804 EPtot = 0.3588 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0701 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4289 EAMBER (non-restraint) = -0.0701 ------------------------------------------------------------------------------ NSTEP = 5508 TIME(PS) = 5.508 TEMP(K) = 465.54 PRESS = 0.0 Etot = 3.1361 EKtot = 2.7753 EPtot = 0.3607 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0700 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4308 EAMBER (non-restraint) = -0.0700 ------------------------------------------------------------------------------ NSTEP = 5509 TIME(PS) = 5.509 TEMP(K) = 464.67 PRESS = 0.0 Etot = 3.1328 EKtot = 2.7701 EPtot = 0.3626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0700 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4326 EAMBER (non-restraint) = -0.0700 ------------------------------------------------------------------------------ NSTEP = 5510 TIME(PS) = 5.510 TEMP(K) = 447.41 PRESS = 0.0 Etot = 3.0317 EKtot = 2.6673 EPtot = 0.3645 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0699 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4344 EAMBER (non-restraint) = -0.0699 ------------------------------------------------------------------------------ NSTEP = 5511 TIME(PS) = 5.511 TEMP(K) = 422.96 PRESS = 0.0 Etot = 2.8877 EKtot = 2.5215 EPtot = 0.3662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0698 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4361 EAMBER (non-restraint) = -0.0698 ------------------------------------------------------------------------------ NSTEP = 5512 TIME(PS) = 5.512 TEMP(K) = 411.68 PRESS = 0.0 Etot = 2.8222 EKtot = 2.4543 EPtot = 0.3679 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0698 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4377 EAMBER (non-restraint) = -0.0698 ------------------------------------------------------------------------------ NSTEP = 5513 TIME(PS) = 5.513 TEMP(K) = 405.80 PRESS = 0.0 Etot = 2.7890 EKtot = 2.4192 EPtot = 0.3697 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0697 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4395 EAMBER (non-restraint) = -0.0697 ------------------------------------------------------------------------------ NSTEP = 5514 TIME(PS) = 5.514 TEMP(K) = 393.70 PRESS = 0.0 Etot = 2.7185 EKtot = 2.3471 EPtot = 0.3714 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0696 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4411 EAMBER (non-restraint) = -0.0696 ------------------------------------------------------------------------------ NSTEP = 5515 TIME(PS) = 5.515 TEMP(K) = 382.38 PRESS = 0.0 Etot = 2.6527 EKtot = 2.2796 EPtot = 0.3731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0696 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4426 EAMBER (non-restraint) = -0.0696 ------------------------------------------------------------------------------ NSTEP = 5516 TIME(PS) = 5.516 TEMP(K) = 379.88 PRESS = 0.0 Etot = 2.6394 EKtot = 2.2647 EPtot = 0.3747 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4442 EAMBER (non-restraint) = -0.0695 ------------------------------------------------------------------------------ NSTEP = 5517 TIME(PS) = 5.517 TEMP(K) = 372.14 PRESS = 0.0 Etot = 2.5948 EKtot = 2.2185 EPtot = 0.3763 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4457 EAMBER (non-restraint) = -0.0695 ------------------------------------------------------------------------------ NSTEP = 5518 TIME(PS) = 5.518 TEMP(K) = 363.03 PRESS = 0.0 Etot = 2.5420 EKtot = 2.1642 EPtot = 0.3778 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0694 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4472 EAMBER (non-restraint) = -0.0694 ------------------------------------------------------------------------------ NSTEP = 5519 TIME(PS) = 5.519 TEMP(K) = 368.19 PRESS = 0.0 Etot = 2.5742 EKtot = 2.1950 EPtot = 0.3792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0693 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4486 EAMBER (non-restraint) = -0.0693 ------------------------------------------------------------------------------ NSTEP = 5520 TIME(PS) = 5.520 TEMP(K) = 370.15 PRESS = 0.0 Etot = 2.5873 EKtot = 2.2067 EPtot = 0.3807 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0693 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4499 EAMBER (non-restraint) = -0.0693 ------------------------------------------------------------------------------ NSTEP = 5521 TIME(PS) = 5.521 TEMP(K) = 354.92 PRESS = 0.0 Etot = 2.4980 EKtot = 2.1159 EPtot = 0.3821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0692 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4514 EAMBER (non-restraint) = -0.0692 ------------------------------------------------------------------------------ NSTEP = 5522 TIME(PS) = 5.522 TEMP(K) = 347.17 PRESS = 0.0 Etot = 2.4533 EKtot = 2.0697 EPtot = 0.3836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0692 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4528 EAMBER (non-restraint) = -0.0692 ------------------------------------------------------------------------------ NSTEP = 5523 TIME(PS) = 5.523 TEMP(K) = 334.47 PRESS = 0.0 Etot = 2.3790 EKtot = 1.9940 EPtot = 0.3850 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4542 EAMBER (non-restraint) = -0.0691 ------------------------------------------------------------------------------ NSTEP = 5524 TIME(PS) = 5.524 TEMP(K) = 325.93 PRESS = 0.0 Etot = 2.3294 EKtot = 1.9431 EPtot = 0.3864 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4555 EAMBER (non-restraint) = -0.0691 ------------------------------------------------------------------------------ NSTEP = 5525 TIME(PS) = 5.525 TEMP(K) = 326.48 PRESS = 0.0 Etot = 2.3340 EKtot = 1.9463 EPtot = 0.3877 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4568 EAMBER (non-restraint) = -0.0691 ------------------------------------------------------------------------------ NSTEP = 5526 TIME(PS) = 5.526 TEMP(K) = 312.78 PRESS = 0.0 Etot = 2.2537 EKtot = 1.8647 EPtot = 0.3890 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0690 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4581 EAMBER (non-restraint) = -0.0690 ------------------------------------------------------------------------------ NSTEP = 5527 TIME(PS) = 5.527 TEMP(K) = 300.75 PRESS = 0.0 Etot = 2.1833 EKtot = 1.7929 EPtot = 0.3904 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0690 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4594 EAMBER (non-restraint) = -0.0690 ------------------------------------------------------------------------------ NSTEP = 5528 TIME(PS) = 5.528 TEMP(K) = 296.67 PRESS = 0.0 Etot = 2.1603 EKtot = 1.7686 EPtot = 0.3917 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0689 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4606 EAMBER (non-restraint) = -0.0689 ------------------------------------------------------------------------------ NSTEP = 5529 TIME(PS) = 5.529 TEMP(K) = 306.16 PRESS = 0.0 Etot = 2.2183 EKtot = 1.8252 EPtot = 0.3931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0689 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4620 EAMBER (non-restraint) = -0.0689 ------------------------------------------------------------------------------ NSTEP = 5530 TIME(PS) = 5.530 TEMP(K) = 296.24 PRESS = 0.0 Etot = 2.1606 EKtot = 1.7661 EPtot = 0.3946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4634 EAMBER (non-restraint) = -0.0688 ------------------------------------------------------------------------------ NSTEP = 5531 TIME(PS) = 5.531 TEMP(K) = 279.22 PRESS = 0.0 Etot = 2.0605 EKtot = 1.6646 EPtot = 0.3959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4646 EAMBER (non-restraint) = -0.0688 ------------------------------------------------------------------------------ NSTEP = 5532 TIME(PS) = 5.532 TEMP(K) = 278.66 PRESS = 0.0 Etot = 2.0584 EKtot = 1.6613 EPtot = 0.3972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0687 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4659 EAMBER (non-restraint) = -0.0687 ------------------------------------------------------------------------------ NSTEP = 5533 TIME(PS) = 5.533 TEMP(K) = 277.35 PRESS = 0.0 Etot = 2.0518 EKtot = 1.6535 EPtot = 0.3984 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0686 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4670 EAMBER (non-restraint) = -0.0686 ------------------------------------------------------------------------------ NSTEP = 5534 TIME(PS) = 5.534 TEMP(K) = 277.93 PRESS = 0.0 Etot = 2.0565 EKtot = 1.6569 EPtot = 0.3996 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0686 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4681 EAMBER (non-restraint) = -0.0686 ------------------------------------------------------------------------------ NSTEP = 5535 TIME(PS) = 5.535 TEMP(K) = 282.81 PRESS = 0.0 Etot = 2.0869 EKtot = 1.6860 EPtot = 0.4009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0685 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4694 EAMBER (non-restraint) = -0.0685 ------------------------------------------------------------------------------ NSTEP = 5536 TIME(PS) = 5.536 TEMP(K) = 297.10 PRESS = 0.0 Etot = 2.1735 EKtot = 1.7712 EPtot = 0.4023 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0685 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4708 EAMBER (non-restraint) = -0.0685 ------------------------------------------------------------------------------ NSTEP = 5537 TIME(PS) = 5.537 TEMP(K) = 308.86 PRESS = 0.0 Etot = 2.2450 EKtot = 1.8413 EPtot = 0.4037 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0684 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4721 EAMBER (non-restraint) = -0.0684 ------------------------------------------------------------------------------ NSTEP = 5538 TIME(PS) = 5.538 TEMP(K) = 309.43 PRESS = 0.0 Etot = 2.2500 EKtot = 1.8447 EPtot = 0.4052 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0684 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4736 EAMBER (non-restraint) = -0.0684 ------------------------------------------------------------------------------ NSTEP = 5539 TIME(PS) = 5.539 TEMP(K) = 307.46 PRESS = 0.0 Etot = 2.2398 EKtot = 1.8329 EPtot = 0.4068 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0683 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4751 EAMBER (non-restraint) = -0.0683 ------------------------------------------------------------------------------ NSTEP = 5540 TIME(PS) = 5.540 TEMP(K) = 306.67 PRESS = 0.0 Etot = 2.2368 EKtot = 1.8282 EPtot = 0.4085 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0682 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4768 EAMBER (non-restraint) = -0.0682 ------------------------------------------------------------------------------ NSTEP = 5541 TIME(PS) = 5.541 TEMP(K) = 308.25 PRESS = 0.0 Etot = 2.2478 EKtot = 1.8376 EPtot = 0.4102 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0682 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4784 EAMBER (non-restraint) = -0.0682 ------------------------------------------------------------------------------ NSTEP = 5542 TIME(PS) = 5.542 TEMP(K) = 313.12 PRESS = 0.0 Etot = 2.2785 EKtot = 1.8667 EPtot = 0.4118 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0681 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4800 EAMBER (non-restraint) = -0.0681 ------------------------------------------------------------------------------ NSTEP = 5543 TIME(PS) = 5.543 TEMP(K) = 326.39 PRESS = 0.0 Etot = 2.3593 EKtot = 1.9458 EPtot = 0.4135 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0681 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4816 EAMBER (non-restraint) = -0.0681 ------------------------------------------------------------------------------ NSTEP = 5544 TIME(PS) = 5.544 TEMP(K) = 337.58 PRESS = 0.0 Etot = 2.4276 EKtot = 2.0125 EPtot = 0.4151 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0680 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4831 EAMBER (non-restraint) = -0.0680 ------------------------------------------------------------------------------ NSTEP = 5545 TIME(PS) = 5.545 TEMP(K) = 352.58 PRESS = 0.0 Etot = 2.5185 EKtot = 2.1019 EPtot = 0.4166 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0680 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4846 EAMBER (non-restraint) = -0.0680 ------------------------------------------------------------------------------ NSTEP = 5546 TIME(PS) = 5.546 TEMP(K) = 357.99 PRESS = 0.0 Etot = 2.5524 EKtot = 2.1342 EPtot = 0.4182 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0679 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4861 EAMBER (non-restraint) = -0.0679 ------------------------------------------------------------------------------ NSTEP = 5547 TIME(PS) = 5.547 TEMP(K) = 335.75 PRESS = 0.0 Etot = 2.4214 EKtot = 2.0016 EPtot = 0.4198 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0678 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4876 EAMBER (non-restraint) = -0.0678 ------------------------------------------------------------------------------ NSTEP = 5548 TIME(PS) = 5.548 TEMP(K) = 328.29 PRESS = 0.0 Etot = 2.3784 EKtot = 1.9571 EPtot = 0.4213 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0678 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4890 EAMBER (non-restraint) = -0.0678 ------------------------------------------------------------------------------ NSTEP = 5549 TIME(PS) = 5.549 TEMP(K) = 343.26 PRESS = 0.0 Etot = 2.4692 EKtot = 2.0464 EPtot = 0.4229 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0677 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4905 EAMBER (non-restraint) = -0.0677 ------------------------------------------------------------------------------ NSTEP = 5550 TIME(PS) = 5.550 TEMP(K) = 356.92 PRESS = 0.0 Etot = 2.5522 EKtot = 2.1278 EPtot = 0.4244 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0676 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4920 EAMBER (non-restraint) = -0.0676 ------------------------------------------------------------------------------ NSTEP = 5551 TIME(PS) = 5.551 TEMP(K) = 365.33 PRESS = 0.0 Etot = 2.6039 EKtot = 2.1779 EPtot = 0.4260 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0675 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4935 EAMBER (non-restraint) = -0.0675 ------------------------------------------------------------------------------ NSTEP = 5552 TIME(PS) = 5.552 TEMP(K) = 352.22 PRESS = 0.0 Etot = 2.5274 EKtot = 2.0998 EPtot = 0.4276 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0675 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4950 EAMBER (non-restraint) = -0.0675 ------------------------------------------------------------------------------ NSTEP = 5553 TIME(PS) = 5.553 TEMP(K) = 345.16 PRESS = 0.0 Etot = 2.4869 EKtot = 2.0577 EPtot = 0.4292 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0674 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4966 EAMBER (non-restraint) = -0.0674 ------------------------------------------------------------------------------ NSTEP = 5554 TIME(PS) = 5.554 TEMP(K) = 350.56 PRESS = 0.0 Etot = 2.5208 EKtot = 2.0899 EPtot = 0.4309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0673 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4982 EAMBER (non-restraint) = -0.0673 ------------------------------------------------------------------------------ NSTEP = 5555 TIME(PS) = 5.555 TEMP(K) = 338.12 PRESS = 0.0 Etot = 2.4484 EKtot = 2.0157 EPtot = 0.4327 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0673 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4999 EAMBER (non-restraint) = -0.0673 ------------------------------------------------------------------------------ NSTEP = 5556 TIME(PS) = 5.556 TEMP(K) = 324.85 PRESS = 0.0 Etot = 2.3711 EKtot = 1.9366 EPtot = 0.4345 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0672 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5017 EAMBER (non-restraint) = -0.0672 ------------------------------------------------------------------------------ NSTEP = 5557 TIME(PS) = 5.557 TEMP(K) = 315.63 PRESS = 0.0 Etot = 2.3177 EKtot = 1.8817 EPtot = 0.4361 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0671 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5032 EAMBER (non-restraint) = -0.0671 ------------------------------------------------------------------------------ NSTEP = 5558 TIME(PS) = 5.558 TEMP(K) = 309.54 PRESS = 0.0 Etot = 2.2829 EKtot = 1.8453 EPtot = 0.4376 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0671 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5047 EAMBER (non-restraint) = -0.0671 ------------------------------------------------------------------------------ NSTEP = 5559 TIME(PS) = 5.559 TEMP(K) = 299.52 PRESS = 0.0 Etot = 2.2247 EKtot = 1.7856 EPtot = 0.4391 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0670 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5061 EAMBER (non-restraint) = -0.0670 ------------------------------------------------------------------------------ NSTEP = 5560 TIME(PS) = 5.560 TEMP(K) = 305.68 PRESS = 0.0 Etot = 2.2630 EKtot = 1.8223 EPtot = 0.4406 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0670 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5076 EAMBER (non-restraint) = -0.0670 ------------------------------------------------------------------------------ NSTEP = 5561 TIME(PS) = 5.561 TEMP(K) = 326.75 PRESS = 0.0 Etot = 2.3902 EKtot = 1.9480 EPtot = 0.4422 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0669 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5092 EAMBER (non-restraint) = -0.0669 ------------------------------------------------------------------------------ NSTEP = 5562 TIME(PS) = 5.562 TEMP(K) = 338.51 PRESS = 0.0 Etot = 2.4619 EKtot = 2.0180 EPtot = 0.4439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0669 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5107 EAMBER (non-restraint) = -0.0669 ------------------------------------------------------------------------------ NSTEP = 5563 TIME(PS) = 5.563 TEMP(K) = 345.66 PRESS = 0.0 Etot = 2.5062 EKtot = 2.0607 EPtot = 0.4455 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0668 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5123 EAMBER (non-restraint) = -0.0668 ------------------------------------------------------------------------------ NSTEP = 5564 TIME(PS) = 5.564 TEMP(K) = 344.28 PRESS = 0.0 Etot = 2.4996 EKtot = 2.0525 EPtot = 0.4471 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0668 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5139 EAMBER (non-restraint) = -0.0668 ------------------------------------------------------------------------------ NSTEP = 5565 TIME(PS) = 5.565 TEMP(K) = 339.97 PRESS = 0.0 Etot = 2.4756 EKtot = 2.0268 EPtot = 0.4488 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0667 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5156 EAMBER (non-restraint) = -0.0667 ------------------------------------------------------------------------------ NSTEP = 5566 TIME(PS) = 5.566 TEMP(K) = 344.18 PRESS = 0.0 Etot = 2.5023 EKtot = 2.0519 EPtot = 0.4504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0667 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5171 EAMBER (non-restraint) = -0.0667 ------------------------------------------------------------------------------ NSTEP = 5567 TIME(PS) = 5.567 TEMP(K) = 349.49 PRESS = 0.0 Etot = 2.5354 EKtot = 2.0835 EPtot = 0.4519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0666 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5185 EAMBER (non-restraint) = -0.0666 ------------------------------------------------------------------------------ NSTEP = 5568 TIME(PS) = 5.568 TEMP(K) = 344.72 PRESS = 0.0 Etot = 2.5085 EKtot = 2.0551 EPtot = 0.4534 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0665 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5200 EAMBER (non-restraint) = -0.0665 ------------------------------------------------------------------------------ NSTEP = 5569 TIME(PS) = 5.569 TEMP(K) = 340.50 PRESS = 0.0 Etot = 2.4849 EKtot = 2.0299 EPtot = 0.4549 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0665 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5214 EAMBER (non-restraint) = -0.0665 ------------------------------------------------------------------------------ NSTEP = 5570 TIME(PS) = 5.570 TEMP(K) = 341.60 PRESS = 0.0 Etot = 2.4929 EKtot = 2.0365 EPtot = 0.4564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0664 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5228 EAMBER (non-restraint) = -0.0664 ------------------------------------------------------------------------------ NSTEP = 5571 TIME(PS) = 5.571 TEMP(K) = 358.79 PRESS = 0.0 Etot = 2.5967 EKtot = 2.1389 EPtot = 0.4578 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0664 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5241 EAMBER (non-restraint) = -0.0664 ------------------------------------------------------------------------------ NSTEP = 5572 TIME(PS) = 5.572 TEMP(K) = 371.08 PRESS = 0.0 Etot = 2.6715 EKtot = 2.2122 EPtot = 0.4593 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0663 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5256 EAMBER (non-restraint) = -0.0663 ------------------------------------------------------------------------------ NSTEP = 5573 TIME(PS) = 5.573 TEMP(K) = 373.14 PRESS = 0.0 Etot = 2.6853 EKtot = 2.2245 EPtot = 0.4608 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0663 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5271 EAMBER (non-restraint) = -0.0663 ------------------------------------------------------------------------------ NSTEP = 5574 TIME(PS) = 5.574 TEMP(K) = 377.82 PRESS = 0.0 Etot = 2.7148 EKtot = 2.2524 EPtot = 0.4624 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0662 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5287 EAMBER (non-restraint) = -0.0662 ------------------------------------------------------------------------------ NSTEP = 5575 TIME(PS) = 5.575 TEMP(K) = 368.10 PRESS = 0.0 Etot = 2.6584 EKtot = 2.1944 EPtot = 0.4639 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0662 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5301 EAMBER (non-restraint) = -0.0662 ------------------------------------------------------------------------------ NSTEP = 5576 TIME(PS) = 5.576 TEMP(K) = 363.36 PRESS = 0.0 Etot = 2.6315 EKtot = 2.1662 EPtot = 0.4653 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0661 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5315 EAMBER (non-restraint) = -0.0661 ------------------------------------------------------------------------------ NSTEP = 5577 TIME(PS) = 5.577 TEMP(K) = 370.21 PRESS = 0.0 Etot = 2.6737 EKtot = 2.2070 EPtot = 0.4667 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0661 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5328 EAMBER (non-restraint) = -0.0661 ------------------------------------------------------------------------------ NSTEP = 5578 TIME(PS) = 5.578 TEMP(K) = 376.14 PRESS = 0.0 Etot = 2.7104 EKtot = 2.2424 EPtot = 0.4681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0660 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5341 EAMBER (non-restraint) = -0.0660 ------------------------------------------------------------------------------ NSTEP = 5579 TIME(PS) = 5.579 TEMP(K) = 380.94 PRESS = 0.0 Etot = 2.7404 EKtot = 2.2710 EPtot = 0.4693 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0660 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5353 EAMBER (non-restraint) = -0.0660 ------------------------------------------------------------------------------ NSTEP = 5580 TIME(PS) = 5.580 TEMP(K) = 375.56 PRESS = 0.0 Etot = 2.7094 EKtot = 2.2389 EPtot = 0.4705 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0659 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5364 EAMBER (non-restraint) = -0.0659 ------------------------------------------------------------------------------ NSTEP = 5581 TIME(PS) = 5.581 TEMP(K) = 372.00 PRESS = 0.0 Etot = 2.6893 EKtot = 2.2177 EPtot = 0.4716 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5374 EAMBER (non-restraint) = -0.0658 ------------------------------------------------------------------------------ NSTEP = 5582 TIME(PS) = 5.582 TEMP(K) = 382.73 PRESS = 0.0 Etot = 2.7544 EKtot = 2.2817 EPtot = 0.4727 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5385 EAMBER (non-restraint) = -0.0658 ------------------------------------------------------------------------------ NSTEP = 5583 TIME(PS) = 5.583 TEMP(K) = 391.68 PRESS = 0.0 Etot = 2.8090 EKtot = 2.3351 EPtot = 0.4739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5397 EAMBER (non-restraint) = -0.0658 ------------------------------------------------------------------------------ NSTEP = 5584 TIME(PS) = 5.584 TEMP(K) = 383.09 PRESS = 0.0 Etot = 2.7589 EKtot = 2.2838 EPtot = 0.4751 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0657 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5409 EAMBER (non-restraint) = -0.0657 ------------------------------------------------------------------------------ NSTEP = 5585 TIME(PS) = 5.585 TEMP(K) = 382.08 PRESS = 0.0 Etot = 2.7542 EKtot = 2.2778 EPtot = 0.4764 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0657 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5421 EAMBER (non-restraint) = -0.0657 ------------------------------------------------------------------------------ NSTEP = 5586 TIME(PS) = 5.586 TEMP(K) = 411.77 PRESS = 0.0 Etot = 2.9325 EKtot = 2.4548 EPtot = 0.4777 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0657 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5434 EAMBER (non-restraint) = -0.0657 ------------------------------------------------------------------------------ NSTEP = 5587 TIME(PS) = 5.587 TEMP(K) = 432.37 PRESS = 0.0 Etot = 3.0568 EKtot = 2.5776 EPtot = 0.4792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0656 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5449 EAMBER (non-restraint) = -0.0656 ------------------------------------------------------------------------------ NSTEP = 5588 TIME(PS) = 5.588 TEMP(K) = 430.04 PRESS = 0.0 Etot = 3.0444 EKtot = 2.5637 EPtot = 0.4806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0656 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5462 EAMBER (non-restraint) = -0.0656 ------------------------------------------------------------------------------ NSTEP = 5589 TIME(PS) = 5.589 TEMP(K) = 419.10 PRESS = 0.0 Etot = 2.9806 EKtot = 2.4985 EPtot = 0.4821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0656 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5476 EAMBER (non-restraint) = -0.0656 ------------------------------------------------------------------------------ NSTEP = 5590 TIME(PS) = 5.590 TEMP(K) = 414.53 PRESS = 0.0 Etot = 2.9548 EKtot = 2.4712 EPtot = 0.4836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0655 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5491 EAMBER (non-restraint) = -0.0655 ------------------------------------------------------------------------------ NSTEP = 5591 TIME(PS) = 5.591 TEMP(K) = 414.99 PRESS = 0.0 Etot = 2.9591 EKtot = 2.4740 EPtot = 0.4851 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0655 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5506 EAMBER (non-restraint) = -0.0655 ------------------------------------------------------------------------------ NSTEP = 5592 TIME(PS) = 5.592 TEMP(K) = 408.08 PRESS = 0.0 Etot = 2.9194 EKtot = 2.4328 EPtot = 0.4866 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0654 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5520 EAMBER (non-restraint) = -0.0654 ------------------------------------------------------------------------------ NSTEP = 5593 TIME(PS) = 5.593 TEMP(K) = 400.10 PRESS = 0.0 Etot = 2.8733 EKtot = 2.3852 EPtot = 0.4881 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0654 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5535 EAMBER (non-restraint) = -0.0654 ------------------------------------------------------------------------------ NSTEP = 5594 TIME(PS) = 5.594 TEMP(K) = 403.57 PRESS = 0.0 Etot = 2.8954 EKtot = 2.4059 EPtot = 0.4895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0654 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5549 EAMBER (non-restraint) = -0.0654 ------------------------------------------------------------------------------ NSTEP = 5595 TIME(PS) = 5.595 TEMP(K) = 407.90 PRESS = 0.0 Etot = 2.9225 EKtot = 2.4317 EPtot = 0.4908 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0653 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5561 EAMBER (non-restraint) = -0.0653 ------------------------------------------------------------------------------ NSTEP = 5596 TIME(PS) = 5.596 TEMP(K) = 410.88 PRESS = 0.0 Etot = 2.9417 EKtot = 2.4495 EPtot = 0.4922 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0653 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5575 EAMBER (non-restraint) = -0.0653 ------------------------------------------------------------------------------ NSTEP = 5597 TIME(PS) = 5.597 TEMP(K) = 420.37 PRESS = 0.0 Etot = 2.9996 EKtot = 2.5060 EPtot = 0.4936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0653 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5588 EAMBER (non-restraint) = -0.0653 ------------------------------------------------------------------------------ NSTEP = 5598 TIME(PS) = 5.598 TEMP(K) = 433.35 PRESS = 0.0 Etot = 3.0785 EKtot = 2.5834 EPtot = 0.4950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0652 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5603 EAMBER (non-restraint) = -0.0652 ------------------------------------------------------------------------------ NSTEP = 5599 TIME(PS) = 5.599 TEMP(K) = 439.44 PRESS = 0.0 Etot = 3.1164 EKtot = 2.6198 EPtot = 0.4966 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0652 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5618 EAMBER (non-restraint) = -0.0652 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 5.600 TEMP(K) = 433.31 PRESS = 0.0 Etot = 3.0814 EKtot = 2.5832 EPtot = 0.4982 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0652 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5633 EAMBER (non-restraint) = -0.0652 ------------------------------------------------------------------------------ NSTEP = 5601 TIME(PS) = 5.601 TEMP(K) = 433.96 PRESS = 0.0 Etot = 3.0868 EKtot = 2.5871 EPtot = 0.4997 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0651 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5648 EAMBER (non-restraint) = -0.0651 ------------------------------------------------------------------------------ NSTEP = 5602 TIME(PS) = 5.602 TEMP(K) = 428.96 PRESS = 0.0 Etot = 3.0585 EKtot = 2.5573 EPtot = 0.5012 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0651 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5663 EAMBER (non-restraint) = -0.0651 ------------------------------------------------------------------------------ NSTEP = 5603 TIME(PS) = 5.603 TEMP(K) = 427.22 PRESS = 0.0 Etot = 3.0497 EKtot = 2.5469 EPtot = 0.5028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0651 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5679 EAMBER (non-restraint) = -0.0651 ------------------------------------------------------------------------------ NSTEP = 5604 TIME(PS) = 5.604 TEMP(K) = 424.98 PRESS = 0.0 Etot = 3.0379 EKtot = 2.5335 EPtot = 0.5044 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0651 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5695 EAMBER (non-restraint) = -0.0651 ------------------------------------------------------------------------------ NSTEP = 5605 TIME(PS) = 5.605 TEMP(K) = 420.75 PRESS = 0.0 Etot = 3.0143 EKtot = 2.5083 EPtot = 0.5060 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0650 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5710 EAMBER (non-restraint) = -0.0650 ------------------------------------------------------------------------------ NSTEP = 5606 TIME(PS) = 5.606 TEMP(K) = 441.22 PRESS = 0.0 Etot = 3.1378 EKtot = 2.6303 EPtot = 0.5075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0650 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5725 EAMBER (non-restraint) = -0.0650 ------------------------------------------------------------------------------ NSTEP = 5607 TIME(PS) = 5.607 TEMP(K) = 452.86 PRESS = 0.0 Etot = 3.2087 EKtot = 2.6997 EPtot = 0.5090 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0649 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5739 EAMBER (non-restraint) = -0.0649 ------------------------------------------------------------------------------ NSTEP = 5608 TIME(PS) = 5.608 TEMP(K) = 449.43 PRESS = 0.0 Etot = 3.1896 EKtot = 2.6793 EPtot = 0.5103 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0649 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5752 EAMBER (non-restraint) = -0.0649 ------------------------------------------------------------------------------ NSTEP = 5609 TIME(PS) = 5.609 TEMP(K) = 433.19 PRESS = 0.0 Etot = 3.0943 EKtot = 2.5825 EPtot = 0.5118 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0649 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5767 EAMBER (non-restraint) = -0.0649 ------------------------------------------------------------------------------ NSTEP = 5610 TIME(PS) = 5.610 TEMP(K) = 416.81 PRESS = 0.0 Etot = 2.9982 EKtot = 2.4848 EPtot = 0.5133 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0648 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5782 EAMBER (non-restraint) = -0.0648 ------------------------------------------------------------------------------ NSTEP = 5611 TIME(PS) = 5.611 TEMP(K) = 425.66 PRESS = 0.0 Etot = 3.0524 EKtot = 2.5376 EPtot = 0.5148 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0648 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5796 EAMBER (non-restraint) = -0.0648 ------------------------------------------------------------------------------ NSTEP = 5612 TIME(PS) = 5.612 TEMP(K) = 441.75 PRESS = 0.0 Etot = 3.1499 EKtot = 2.6335 EPtot = 0.5164 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0648 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5811 EAMBER (non-restraint) = -0.0648 ------------------------------------------------------------------------------ NSTEP = 5613 TIME(PS) = 5.613 TEMP(K) = 450.26 PRESS = 0.0 Etot = 3.2021 EKtot = 2.6842 EPtot = 0.5179 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0648 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5826 EAMBER (non-restraint) = -0.0648 ------------------------------------------------------------------------------ NSTEP = 5614 TIME(PS) = 5.614 TEMP(K) = 446.60 PRESS = 0.0 Etot = 3.1817 EKtot = 2.6624 EPtot = 0.5193 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0647 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5840 EAMBER (non-restraint) = -0.0647 ------------------------------------------------------------------------------ NSTEP = 5615 TIME(PS) = 5.615 TEMP(K) = 430.37 PRESS = 0.0 Etot = 3.0864 EKtot = 2.5657 EPtot = 0.5207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0647 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5854 EAMBER (non-restraint) = -0.0647 ------------------------------------------------------------------------------ NSTEP = 5616 TIME(PS) = 5.616 TEMP(K) = 422.50 PRESS = 0.0 Etot = 3.0409 EKtot = 2.5188 EPtot = 0.5221 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0647 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5868 EAMBER (non-restraint) = -0.0647 ------------------------------------------------------------------------------ NSTEP = 5617 TIME(PS) = 5.617 TEMP(K) = 412.39 PRESS = 0.0 Etot = 2.9821 EKtot = 2.4585 EPtot = 0.5236 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0646 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5882 EAMBER (non-restraint) = -0.0646 ------------------------------------------------------------------------------ NSTEP = 5618 TIME(PS) = 5.618 TEMP(K) = 387.87 PRESS = 0.0 Etot = 2.8374 EKtot = 2.3123 EPtot = 0.5251 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0646 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5897 EAMBER (non-restraint) = -0.0646 ------------------------------------------------------------------------------ NSTEP = 5619 TIME(PS) = 5.619 TEMP(K) = 375.24 PRESS = 0.0 Etot = 2.7637 EKtot = 2.2370 EPtot = 0.5267 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0646 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5912 EAMBER (non-restraint) = -0.0646 ------------------------------------------------------------------------------ NSTEP = 5620 TIME(PS) = 5.620 TEMP(K) = 379.21 PRESS = 0.0 Etot = 2.7890 EKtot = 2.2607 EPtot = 0.5283 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0646 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5929 EAMBER (non-restraint) = -0.0646 ------------------------------------------------------------------------------ NSTEP = 5621 TIME(PS) = 5.621 TEMP(K) = 397.27 PRESS = 0.0 Etot = 2.8983 EKtot = 2.3684 EPtot = 0.5300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0645 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5945 EAMBER (non-restraint) = -0.0645 ------------------------------------------------------------------------------ NSTEP = 5622 TIME(PS) = 5.622 TEMP(K) = 413.93 PRESS = 0.0 Etot = 2.9993 EKtot = 2.4677 EPtot = 0.5316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0645 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5961 EAMBER (non-restraint) = -0.0645 ------------------------------------------------------------------------------ NSTEP = 5623 TIME(PS) = 5.623 TEMP(K) = 413.45 PRESS = 0.0 Etot = 2.9979 EKtot = 2.4648 EPtot = 0.5331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0644 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5975 EAMBER (non-restraint) = -0.0644 ------------------------------------------------------------------------------ NSTEP = 5624 TIME(PS) = 5.624 TEMP(K) = 405.26 PRESS = 0.0 Etot = 2.9505 EKtot = 2.4160 EPtot = 0.5345 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0644 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5989 EAMBER (non-restraint) = -0.0644 ------------------------------------------------------------------------------ NSTEP = 5625 TIME(PS) = 5.625 TEMP(K) = 391.79 PRESS = 0.0 Etot = 2.8716 EKtot = 2.3357 EPtot = 0.5359 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0644 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6003 EAMBER (non-restraint) = -0.0644 ------------------------------------------------------------------------------ NSTEP = 5626 TIME(PS) = 5.626 TEMP(K) = 370.57 PRESS = 0.0 Etot = 2.7466 EKtot = 2.2092 EPtot = 0.5374 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0643 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6017 EAMBER (non-restraint) = -0.0643 ------------------------------------------------------------------------------ NSTEP = 5627 TIME(PS) = 5.627 TEMP(K) = 373.57 PRESS = 0.0 Etot = 2.7658 EKtot = 2.2271 EPtot = 0.5387 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0643 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6030 EAMBER (non-restraint) = -0.0643 ------------------------------------------------------------------------------ NSTEP = 5628 TIME(PS) = 5.628 TEMP(K) = 384.51 PRESS = 0.0 Etot = 2.8324 EKtot = 2.2923 EPtot = 0.5401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0643 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6044 EAMBER (non-restraint) = -0.0643 ------------------------------------------------------------------------------ NSTEP = 5629 TIME(PS) = 5.629 TEMP(K) = 384.55 PRESS = 0.0 Etot = 2.8340 EKtot = 2.2925 EPtot = 0.5415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0642 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6057 EAMBER (non-restraint) = -0.0642 ------------------------------------------------------------------------------ NSTEP = 5630 TIME(PS) = 5.630 TEMP(K) = 380.71 PRESS = 0.0 Etot = 2.8127 EKtot = 2.2696 EPtot = 0.5430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0642 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6072 EAMBER (non-restraint) = -0.0642 ------------------------------------------------------------------------------ NSTEP = 5631 TIME(PS) = 5.631 TEMP(K) = 378.42 PRESS = 0.0 Etot = 2.8006 EKtot = 2.2560 EPtot = 0.5446 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0642 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6088 EAMBER (non-restraint) = -0.0642 ------------------------------------------------------------------------------ NSTEP = 5632 TIME(PS) = 5.632 TEMP(K) = 386.48 PRESS = 0.0 Etot = 2.8502 EKtot = 2.3040 EPtot = 0.5462 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0641 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6103 EAMBER (non-restraint) = -0.0641 ------------------------------------------------------------------------------ NSTEP = 5633 TIME(PS) = 5.633 TEMP(K) = 395.06 PRESS = 0.0 Etot = 2.9031 EKtot = 2.3552 EPtot = 0.5479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0641 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6120 EAMBER (non-restraint) = -0.0641 ------------------------------------------------------------------------------ NSTEP = 5634 TIME(PS) = 5.634 TEMP(K) = 396.35 PRESS = 0.0 Etot = 2.9126 EKtot = 2.3629 EPtot = 0.5497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0640 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6137 EAMBER (non-restraint) = -0.0640 ------------------------------------------------------------------------------ NSTEP = 5635 TIME(PS) = 5.635 TEMP(K) = 381.93 PRESS = 0.0 Etot = 2.8284 EKtot = 2.2769 EPtot = 0.5515 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0640 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6155 EAMBER (non-restraint) = -0.0640 ------------------------------------------------------------------------------ NSTEP = 5636 TIME(PS) = 5.636 TEMP(K) = 378.30 PRESS = 0.0 Etot = 2.8086 EKtot = 2.2553 EPtot = 0.5533 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0640 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6173 EAMBER (non-restraint) = -0.0640 ------------------------------------------------------------------------------ NSTEP = 5637 TIME(PS) = 5.637 TEMP(K) = 400.79 PRESS = 0.0 Etot = 2.9445 EKtot = 2.3893 EPtot = 0.5552 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0639 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6191 EAMBER (non-restraint) = -0.0639 ------------------------------------------------------------------------------ NSTEP = 5638 TIME(PS) = 5.638 TEMP(K) = 405.99 PRESS = 0.0 Etot = 2.9775 EKtot = 2.4203 EPtot = 0.5571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0639 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6210 EAMBER (non-restraint) = -0.0639 ------------------------------------------------------------------------------ NSTEP = 5639 TIME(PS) = 5.639 TEMP(K) = 400.06 PRESS = 0.0 Etot = 2.9441 EKtot = 2.3850 EPtot = 0.5591 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0638 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6229 EAMBER (non-restraint) = -0.0638 ------------------------------------------------------------------------------ NSTEP = 5640 TIME(PS) = 5.640 TEMP(K) = 398.44 PRESS = 0.0 Etot = 2.9364 EKtot = 2.3753 EPtot = 0.5611 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0638 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6249 EAMBER (non-restraint) = -0.0638 ------------------------------------------------------------------------------ NSTEP = 5641 TIME(PS) = 5.641 TEMP(K) = 392.87 PRESS = 0.0 Etot = 2.9052 EKtot = 2.3421 EPtot = 0.5631 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0637 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6268 EAMBER (non-restraint) = -0.0637 ------------------------------------------------------------------------------ NSTEP = 5642 TIME(PS) = 5.642 TEMP(K) = 396.11 PRESS = 0.0 Etot = 2.9265 EKtot = 2.3614 EPtot = 0.5651 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0637 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6288 EAMBER (non-restraint) = -0.0637 ------------------------------------------------------------------------------ NSTEP = 5643 TIME(PS) = 5.643 TEMP(K) = 389.55 PRESS = 0.0 Etot = 2.8895 EKtot = 2.3224 EPtot = 0.5671 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0637 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6308 EAMBER (non-restraint) = -0.0637 ------------------------------------------------------------------------------ NSTEP = 5644 TIME(PS) = 5.644 TEMP(K) = 369.00 PRESS = 0.0 Etot = 2.7689 EKtot = 2.1998 EPtot = 0.5691 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0636 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6327 EAMBER (non-restraint) = -0.0636 ------------------------------------------------------------------------------ NSTEP = 5645 TIME(PS) = 5.645 TEMP(K) = 366.70 PRESS = 0.0 Etot = 2.7573 EKtot = 2.1861 EPtot = 0.5712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0636 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6347 EAMBER (non-restraint) = -0.0636 ------------------------------------------------------------------------------ NSTEP = 5646 TIME(PS) = 5.646 TEMP(K) = 387.11 PRESS = 0.0 Etot = 2.8810 EKtot = 2.3078 EPtot = 0.5732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0635 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6368 EAMBER (non-restraint) = -0.0635 ------------------------------------------------------------------------------ NSTEP = 5647 TIME(PS) = 5.647 TEMP(K) = 410.77 PRESS = 0.0 Etot = 3.0242 EKtot = 2.4489 EPtot = 0.5753 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0635 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6388 EAMBER (non-restraint) = -0.0635 ------------------------------------------------------------------------------ NSTEP = 5648 TIME(PS) = 5.648 TEMP(K) = 411.87 PRESS = 0.0 Etot = 3.0330 EKtot = 2.4554 EPtot = 0.5775 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0635 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6410 EAMBER (non-restraint) = -0.0635 ------------------------------------------------------------------------------ NSTEP = 5649 TIME(PS) = 5.649 TEMP(K) = 416.77 PRESS = 0.0 Etot = 3.0642 EKtot = 2.4846 EPtot = 0.5796 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0634 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6431 EAMBER (non-restraint) = -0.0634 ------------------------------------------------------------------------------ NSTEP = 5650 TIME(PS) = 5.650 TEMP(K) = 436.78 PRESS = 0.0 Etot = 3.1856 EKtot = 2.6039 EPtot = 0.5817 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0634 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6451 EAMBER (non-restraint) = -0.0634 ------------------------------------------------------------------------------ NSTEP = 5651 TIME(PS) = 5.651 TEMP(K) = 440.42 PRESS = 0.0 Etot = 3.2094 EKtot = 2.6256 EPtot = 0.5838 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0634 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6472 EAMBER (non-restraint) = -0.0634 ------------------------------------------------------------------------------ NSTEP = 5652 TIME(PS) = 5.652 TEMP(K) = 441.96 PRESS = 0.0 Etot = 3.2206 EKtot = 2.6348 EPtot = 0.5858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0633 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6491 EAMBER (non-restraint) = -0.0633 ------------------------------------------------------------------------------ NSTEP = 5653 TIME(PS) = 5.653 TEMP(K) = 437.36 PRESS = 0.0 Etot = 3.1951 EKtot = 2.6073 EPtot = 0.5878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0633 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6511 EAMBER (non-restraint) = -0.0633 ------------------------------------------------------------------------------ NSTEP = 5654 TIME(PS) = 5.654 TEMP(K) = 446.09 PRESS = 0.0 Etot = 3.2491 EKtot = 2.6594 EPtot = 0.5897 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0633 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6530 EAMBER (non-restraint) = -0.0633 ------------------------------------------------------------------------------ NSTEP = 5655 TIME(PS) = 5.655 TEMP(K) = 477.55 PRESS = 0.0 Etot = 3.4384 EKtot = 2.8470 EPtot = 0.5915 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0632 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6547 EAMBER (non-restraint) = -0.0632 ------------------------------------------------------------------------------ NSTEP = 5656 TIME(PS) = 5.656 TEMP(K) = 488.67 PRESS = 0.0 Etot = 3.5065 EKtot = 2.9133 EPtot = 0.5932 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0632 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6564 EAMBER (non-restraint) = -0.0632 ------------------------------------------------------------------------------ NSTEP = 5657 TIME(PS) = 5.657 TEMP(K) = 476.15 PRESS = 0.0 Etot = 3.4336 EKtot = 2.8386 EPtot = 0.5950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0632 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6582 EAMBER (non-restraint) = -0.0632 ------------------------------------------------------------------------------ NSTEP = 5658 TIME(PS) = 5.658 TEMP(K) = 458.35 PRESS = 0.0 Etot = 3.3292 EKtot = 2.7325 EPtot = 0.5967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0631 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6599 EAMBER (non-restraint) = -0.0631 ------------------------------------------------------------------------------ NSTEP = 5659 TIME(PS) = 5.659 TEMP(K) = 454.27 PRESS = 0.0 Etot = 3.3065 EKtot = 2.7082 EPtot = 0.5983 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0631 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6614 EAMBER (non-restraint) = -0.0631 ------------------------------------------------------------------------------ NSTEP = 5660 TIME(PS) = 5.660 TEMP(K) = 457.65 PRESS = 0.0 Etot = 3.3283 EKtot = 2.7283 EPtot = 0.6000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0631 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6631 EAMBER (non-restraint) = -0.0631 ------------------------------------------------------------------------------ NSTEP = 5661 TIME(PS) = 5.661 TEMP(K) = 448.63 PRESS = 0.0 Etot = 3.2761 EKtot = 2.6746 EPtot = 0.6015 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0630 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6646 EAMBER (non-restraint) = -0.0630 ------------------------------------------------------------------------------ NSTEP = 5662 TIME(PS) = 5.662 TEMP(K) = 451.87 PRESS = 0.0 Etot = 3.2968 EKtot = 2.6939 EPtot = 0.6029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0630 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6659 EAMBER (non-restraint) = -0.0630 ------------------------------------------------------------------------------ NSTEP = 5663 TIME(PS) = 5.663 TEMP(K) = 466.54 PRESS = 0.0 Etot = 3.3856 EKtot = 2.7813 EPtot = 0.6043 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0630 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6673 EAMBER (non-restraint) = -0.0630 ------------------------------------------------------------------------------ NSTEP = 5664 TIME(PS) = 5.664 TEMP(K) = 493.73 PRESS = 0.0 Etot = 3.5492 EKtot = 2.9434 EPtot = 0.6058 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0629 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6688 EAMBER (non-restraint) = -0.0629 ------------------------------------------------------------------------------ NSTEP = 5665 TIME(PS) = 5.665 TEMP(K) = 504.35 PRESS = 0.0 Etot = 3.6140 EKtot = 3.0067 EPtot = 0.6073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0629 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6702 EAMBER (non-restraint) = -0.0629 ------------------------------------------------------------------------------ NSTEP = 5666 TIME(PS) = 5.666 TEMP(K) = 502.08 PRESS = 0.0 Etot = 3.6020 EKtot = 2.9932 EPtot = 0.6087 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0629 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6716 EAMBER (non-restraint) = -0.0629 ------------------------------------------------------------------------------ NSTEP = 5667 TIME(PS) = 5.667 TEMP(K) = 507.18 PRESS = 0.0 Etot = 3.6338 EKtot = 3.0236 EPtot = 0.6102 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0629 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6731 EAMBER (non-restraint) = -0.0629 ------------------------------------------------------------------------------ NSTEP = 5668 TIME(PS) = 5.668 TEMP(K) = 496.51 PRESS = 0.0 Etot = 3.5717 EKtot = 2.9600 EPtot = 0.6117 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0628 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6745 EAMBER (non-restraint) = -0.0628 ------------------------------------------------------------------------------ NSTEP = 5669 TIME(PS) = 5.669 TEMP(K) = 492.28 PRESS = 0.0 Etot = 3.5478 EKtot = 2.9347 EPtot = 0.6131 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0628 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6759 EAMBER (non-restraint) = -0.0628 ------------------------------------------------------------------------------ NSTEP = 5670 TIME(PS) = 5.670 TEMP(K) = 503.65 PRESS = 0.0 Etot = 3.6171 EKtot = 3.0026 EPtot = 0.6146 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0628 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6774 EAMBER (non-restraint) = -0.0628 ------------------------------------------------------------------------------ NSTEP = 5671 TIME(PS) = 5.671 TEMP(K) = 510.26 PRESS = 0.0 Etot = 3.6581 EKtot = 3.0420 EPtot = 0.6161 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0628 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6789 EAMBER (non-restraint) = -0.0628 ------------------------------------------------------------------------------ NSTEP = 5672 TIME(PS) = 5.672 TEMP(K) = 527.36 PRESS = 0.0 Etot = 3.7614 EKtot = 3.1439 EPtot = 0.6175 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0627 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6802 EAMBER (non-restraint) = -0.0627 ------------------------------------------------------------------------------ NSTEP = 5673 TIME(PS) = 5.673 TEMP(K) = 551.69 PRESS = 0.0 Etot = 3.9078 EKtot = 3.2889 EPtot = 0.6189 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0627 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6816 EAMBER (non-restraint) = -0.0627 ------------------------------------------------------------------------------ NSTEP = 5674 TIME(PS) = 5.674 TEMP(K) = 550.68 PRESS = 0.0 Etot = 3.9031 EKtot = 3.2829 EPtot = 0.6202 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0627 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6829 EAMBER (non-restraint) = -0.0627 ------------------------------------------------------------------------------ NSTEP = 5675 TIME(PS) = 5.675 TEMP(K) = 552.08 PRESS = 0.0 Etot = 3.9129 EKtot = 3.2913 EPtot = 0.6217 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0627 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6844 EAMBER (non-restraint) = -0.0627 ------------------------------------------------------------------------------ NSTEP = 5676 TIME(PS) = 5.676 TEMP(K) = 561.75 PRESS = 0.0 Etot = 3.9721 EKtot = 3.3489 EPtot = 0.6232 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0627 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6858 EAMBER (non-restraint) = -0.0627 ------------------------------------------------------------------------------ NSTEP = 5677 TIME(PS) = 5.677 TEMP(K) = 554.40 PRESS = 0.0 Etot = 3.9298 EKtot = 3.3051 EPtot = 0.6247 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0626 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6873 EAMBER (non-restraint) = -0.0626 ------------------------------------------------------------------------------ NSTEP = 5678 TIME(PS) = 5.678 TEMP(K) = 533.19 PRESS = 0.0 Etot = 3.8048 EKtot = 3.1787 EPtot = 0.6262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0626 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6888 EAMBER (non-restraint) = -0.0626 ------------------------------------------------------------------------------ NSTEP = 5679 TIME(PS) = 5.679 TEMP(K) = 520.39 PRESS = 0.0 Etot = 3.7300 EKtot = 3.1023 EPtot = 0.6277 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0626 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6903 EAMBER (non-restraint) = -0.0626 ------------------------------------------------------------------------------ NSTEP = 5680 TIME(PS) = 5.680 TEMP(K) = 503.26 PRESS = 0.0 Etot = 3.6294 EKtot = 3.0002 EPtot = 0.6292 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0626 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6917 EAMBER (non-restraint) = -0.0626 ------------------------------------------------------------------------------ NSTEP = 5681 TIME(PS) = 5.681 TEMP(K) = 485.97 PRESS = 0.0 Etot = 3.5277 EKtot = 2.8971 EPtot = 0.6306 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0625 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6931 EAMBER (non-restraint) = -0.0625 ------------------------------------------------------------------------------ NSTEP = 5682 TIME(PS) = 5.682 TEMP(K) = 491.58 PRESS = 0.0 Etot = 3.5627 EKtot = 2.9306 EPtot = 0.6321 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0625 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6946 EAMBER (non-restraint) = -0.0625 ------------------------------------------------------------------------------ NSTEP = 5683 TIME(PS) = 5.683 TEMP(K) = 494.30 PRESS = 0.0 Etot = 3.5803 EKtot = 2.9468 EPtot = 0.6336 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0625 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6960 EAMBER (non-restraint) = -0.0625 ------------------------------------------------------------------------------ NSTEP = 5684 TIME(PS) = 5.684 TEMP(K) = 499.35 PRESS = 0.0 Etot = 3.6120 EKtot = 2.9769 EPtot = 0.6351 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0624 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6975 EAMBER (non-restraint) = -0.0624 ------------------------------------------------------------------------------ NSTEP = 5685 TIME(PS) = 5.685 TEMP(K) = 524.65 PRESS = 0.0 Etot = 3.7644 EKtot = 3.1277 EPtot = 0.6367 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0624 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6991 EAMBER (non-restraint) = -0.0624 ------------------------------------------------------------------------------ NSTEP = 5686 TIME(PS) = 5.686 TEMP(K) = 547.77 PRESS = 0.0 Etot = 3.9038 EKtot = 3.2656 EPtot = 0.6383 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0624 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7006 EAMBER (non-restraint) = -0.0624 ------------------------------------------------------------------------------ NSTEP = 5687 TIME(PS) = 5.687 TEMP(K) = 553.62 PRESS = 0.0 Etot = 3.9403 EKtot = 3.3004 EPtot = 0.6399 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0623 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7023 EAMBER (non-restraint) = -0.0623 ------------------------------------------------------------------------------ NSTEP = 5688 TIME(PS) = 5.688 TEMP(K) = 550.50 PRESS = 0.0 Etot = 3.9235 EKtot = 3.2819 EPtot = 0.6416 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0623 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7039 EAMBER (non-restraint) = -0.0623 ------------------------------------------------------------------------------ NSTEP = 5689 TIME(PS) = 5.689 TEMP(K) = 560.74 PRESS = 0.0 Etot = 3.9861 EKtot = 3.3429 EPtot = 0.6432 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0623 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7055 EAMBER (non-restraint) = -0.0623 ------------------------------------------------------------------------------ NSTEP = 5690 TIME(PS) = 5.690 TEMP(K) = 556.24 PRESS = 0.0 Etot = 3.9607 EKtot = 3.3161 EPtot = 0.6447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0622 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7069 EAMBER (non-restraint) = -0.0622 ------------------------------------------------------------------------------ NSTEP = 5691 TIME(PS) = 5.691 TEMP(K) = 535.59 PRESS = 0.0 Etot = 3.8391 EKtot = 3.1930 EPtot = 0.6461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0622 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7083 EAMBER (non-restraint) = -0.0622 ------------------------------------------------------------------------------ NSTEP = 5692 TIME(PS) = 5.692 TEMP(K) = 522.92 PRESS = 0.0 Etot = 3.7650 EKtot = 3.1174 EPtot = 0.6476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0621 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7097 EAMBER (non-restraint) = -0.0621 ------------------------------------------------------------------------------ NSTEP = 5693 TIME(PS) = 5.693 TEMP(K) = 514.75 PRESS = 0.0 Etot = 3.7179 EKtot = 3.0687 EPtot = 0.6491 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0621 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7112 EAMBER (non-restraint) = -0.0621 ------------------------------------------------------------------------------ NSTEP = 5694 TIME(PS) = 5.694 TEMP(K) = 514.19 PRESS = 0.0 Etot = 3.7161 EKtot = 3.0654 EPtot = 0.6507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0621 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7127 EAMBER (non-restraint) = -0.0621 ------------------------------------------------------------------------------ NSTEP = 5695 TIME(PS) = 5.695 TEMP(K) = 494.67 PRESS = 0.0 Etot = 3.6012 EKtot = 2.9490 EPtot = 0.6522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0620 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7143 EAMBER (non-restraint) = -0.0620 ------------------------------------------------------------------------------ NSTEP = 5696 TIME(PS) = 5.696 TEMP(K) = 483.56 PRESS = 0.0 Etot = 3.5365 EKtot = 2.8828 EPtot = 0.6537 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0620 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7158 EAMBER (non-restraint) = -0.0620 ------------------------------------------------------------------------------ NSTEP = 5697 TIME(PS) = 5.697 TEMP(K) = 479.10 PRESS = 0.0 Etot = 3.5114 EKtot = 2.8562 EPtot = 0.6552 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0620 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7171 EAMBER (non-restraint) = -0.0620 ------------------------------------------------------------------------------ NSTEP = 5698 TIME(PS) = 5.698 TEMP(K) = 475.13 PRESS = 0.0 Etot = 3.4891 EKtot = 2.8325 EPtot = 0.6566 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0619 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7185 EAMBER (non-restraint) = -0.0619 ------------------------------------------------------------------------------ NSTEP = 5699 TIME(PS) = 5.699 TEMP(K) = 475.96 PRESS = 0.0 Etot = 3.4956 EKtot = 2.8375 EPtot = 0.6582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0619 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7201 EAMBER (non-restraint) = -0.0619 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 5.700 TEMP(K) = 473.21 PRESS = 0.0 Etot = 3.4808 EKtot = 2.8211 EPtot = 0.6597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0619 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7216 EAMBER (non-restraint) = -0.0619 ------------------------------------------------------------------------------ NSTEP = 5701 TIME(PS) = 5.701 TEMP(K) = 476.87 PRESS = 0.0 Etot = 3.5041 EKtot = 2.8429 EPtot = 0.6612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0619 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7230 EAMBER (non-restraint) = -0.0619 ------------------------------------------------------------------------------ NSTEP = 5702 TIME(PS) = 5.702 TEMP(K) = 475.63 PRESS = 0.0 Etot = 3.4980 EKtot = 2.8355 EPtot = 0.6626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7244 EAMBER (non-restraint) = -0.0618 ------------------------------------------------------------------------------ NSTEP = 5703 TIME(PS) = 5.703 TEMP(K) = 470.24 PRESS = 0.0 Etot = 3.4673 EKtot = 2.8034 EPtot = 0.6640 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7258 EAMBER (non-restraint) = -0.0618 ------------------------------------------------------------------------------ NSTEP = 5704 TIME(PS) = 5.704 TEMP(K) = 476.53 PRESS = 0.0 Etot = 3.5064 EKtot = 2.8409 EPtot = 0.6655 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7273 EAMBER (non-restraint) = -0.0618 ------------------------------------------------------------------------------ NSTEP = 5705 TIME(PS) = 5.705 TEMP(K) = 488.59 PRESS = 0.0 Etot = 3.5799 EKtot = 2.9128 EPtot = 0.6672 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7289 EAMBER (non-restraint) = -0.0618 ------------------------------------------------------------------------------ NSTEP = 5706 TIME(PS) = 5.706 TEMP(K) = 491.21 PRESS = 0.0 Etot = 3.5973 EKtot = 2.9284 EPtot = 0.6689 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0617 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7307 EAMBER (non-restraint) = -0.0617 ------------------------------------------------------------------------------ NSTEP = 5707 TIME(PS) = 5.707 TEMP(K) = 494.11 PRESS = 0.0 Etot = 3.6163 EKtot = 2.9457 EPtot = 0.6706 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0617 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7323 EAMBER (non-restraint) = -0.0617 ------------------------------------------------------------------------------ NSTEP = 5708 TIME(PS) = 5.708 TEMP(K) = 485.11 PRESS = 0.0 Etot = 3.5642 EKtot = 2.8920 EPtot = 0.6722 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0617 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7339 EAMBER (non-restraint) = -0.0617 ------------------------------------------------------------------------------ NSTEP = 5709 TIME(PS) = 5.709 TEMP(K) = 472.41 PRESS = 0.0 Etot = 3.4902 EKtot = 2.8163 EPtot = 0.6739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0616 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7355 EAMBER (non-restraint) = -0.0616 ------------------------------------------------------------------------------ NSTEP = 5710 TIME(PS) = 5.710 TEMP(K) = 464.07 PRESS = 0.0 Etot = 3.4420 EKtot = 2.7666 EPtot = 0.6754 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0616 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7371 EAMBER (non-restraint) = -0.0616 ------------------------------------------------------------------------------ NSTEP = 5711 TIME(PS) = 5.711 TEMP(K) = 452.95 PRESS = 0.0 Etot = 3.3774 EKtot = 2.7003 EPtot = 0.6771 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0616 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7387 EAMBER (non-restraint) = -0.0616 ------------------------------------------------------------------------------ NSTEP = 5712 TIME(PS) = 5.712 TEMP(K) = 454.97 PRESS = 0.0 Etot = 3.3912 EKtot = 2.7124 EPtot = 0.6788 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0616 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7404 EAMBER (non-restraint) = -0.0616 ------------------------------------------------------------------------------ NSTEP = 5713 TIME(PS) = 5.713 TEMP(K) = 460.10 PRESS = 0.0 Etot = 3.4235 EKtot = 2.7429 EPtot = 0.6806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0615 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7421 EAMBER (non-restraint) = -0.0615 ------------------------------------------------------------------------------ NSTEP = 5714 TIME(PS) = 5.714 TEMP(K) = 464.46 PRESS = 0.0 Etot = 3.4512 EKtot = 2.7689 EPtot = 0.6823 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0615 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7438 EAMBER (non-restraint) = -0.0615 ------------------------------------------------------------------------------ NSTEP = 5715 TIME(PS) = 5.715 TEMP(K) = 483.16 PRESS = 0.0 Etot = 3.5645 EKtot = 2.8804 EPtot = 0.6841 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0615 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7456 EAMBER (non-restraint) = -0.0615 ------------------------------------------------------------------------------ NSTEP = 5716 TIME(PS) = 5.716 TEMP(K) = 501.71 PRESS = 0.0 Etot = 3.6770 EKtot = 2.9910 EPtot = 0.6860 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0614 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7474 EAMBER (non-restraint) = -0.0614 ------------------------------------------------------------------------------ NSTEP = 5717 TIME(PS) = 5.717 TEMP(K) = 498.96 PRESS = 0.0 Etot = 3.6624 EKtot = 2.9746 EPtot = 0.6878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0614 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7492 EAMBER (non-restraint) = -0.0614 ------------------------------------------------------------------------------ NSTEP = 5718 TIME(PS) = 5.718 TEMP(K) = 506.76 PRESS = 0.0 Etot = 3.7107 EKtot = 3.0211 EPtot = 0.6896 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0613 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7509 EAMBER (non-restraint) = -0.0613 ------------------------------------------------------------------------------ NSTEP = 5719 TIME(PS) = 5.719 TEMP(K) = 527.30 PRESS = 0.0 Etot = 3.8351 EKtot = 3.1436 EPtot = 0.6916 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0613 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7529 EAMBER (non-restraint) = -0.0613 ------------------------------------------------------------------------------ NSTEP = 5720 TIME(PS) = 5.720 TEMP(K) = 557.29 PRESS = 0.0 Etot = 4.0159 EKtot = 3.3223 EPtot = 0.6936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0613 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7548 EAMBER (non-restraint) = -0.0613 ------------------------------------------------------------------------------ NSTEP = 5721 TIME(PS) = 5.721 TEMP(K) = 595.42 PRESS = 0.0 Etot = 4.2452 EKtot = 3.5496 EPtot = 0.6955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0612 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7568 EAMBER (non-restraint) = -0.0612 ------------------------------------------------------------------------------ NSTEP = 5722 TIME(PS) = 5.722 TEMP(K) = 616.09 PRESS = 0.0 Etot = 4.3704 EKtot = 3.6729 EPtot = 0.6976 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0612 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7587 EAMBER (non-restraint) = -0.0612 ------------------------------------------------------------------------------ NSTEP = 5723 TIME(PS) = 5.723 TEMP(K) = 628.59 PRESS = 0.0 Etot = 4.4468 EKtot = 3.7474 EPtot = 0.6994 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0611 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7605 EAMBER (non-restraint) = -0.0611 ------------------------------------------------------------------------------ NSTEP = 5724 TIME(PS) = 5.724 TEMP(K) = 630.44 PRESS = 0.0 Etot = 4.4596 EKtot = 3.7584 EPtot = 0.7011 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0611 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7622 EAMBER (non-restraint) = -0.0611 ------------------------------------------------------------------------------ NSTEP = 5725 TIME(PS) = 5.725 TEMP(K) = 630.78 PRESS = 0.0 Etot = 4.4634 EKtot = 3.7604 EPtot = 0.7030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0610 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7640 EAMBER (non-restraint) = -0.0610 ------------------------------------------------------------------------------ NSTEP = 5726 TIME(PS) = 5.726 TEMP(K) = 625.31 PRESS = 0.0 Etot = 4.4326 EKtot = 3.7278 EPtot = 0.7048 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0610 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7658 EAMBER (non-restraint) = -0.0610 ------------------------------------------------------------------------------ NSTEP = 5727 TIME(PS) = 5.727 TEMP(K) = 622.42 PRESS = 0.0 Etot = 4.4171 EKtot = 3.7106 EPtot = 0.7065 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0609 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7674 EAMBER (non-restraint) = -0.0609 ------------------------------------------------------------------------------ NSTEP = 5728 TIME(PS) = 5.728 TEMP(K) = 630.42 PRESS = 0.0 Etot = 4.4665 EKtot = 3.7583 EPtot = 0.7082 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0608 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7691 EAMBER (non-restraint) = -0.0608 ------------------------------------------------------------------------------ NSTEP = 5729 TIME(PS) = 5.729 TEMP(K) = 631.87 PRESS = 0.0 Etot = 4.4771 EKtot = 3.7670 EPtot = 0.7101 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0608 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7709 EAMBER (non-restraint) = -0.0608 ------------------------------------------------------------------------------ NSTEP = 5730 TIME(PS) = 5.730 TEMP(K) = 624.75 PRESS = 0.0 Etot = 4.4366 EKtot = 3.7245 EPtot = 0.7121 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0607 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7728 EAMBER (non-restraint) = -0.0607 ------------------------------------------------------------------------------ NSTEP = 5731 TIME(PS) = 5.731 TEMP(K) = 624.60 PRESS = 0.0 Etot = 4.4374 EKtot = 3.7236 EPtot = 0.7138 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0607 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7744 EAMBER (non-restraint) = -0.0607 ------------------------------------------------------------------------------ NSTEP = 5732 TIME(PS) = 5.732 TEMP(K) = 626.33 PRESS = 0.0 Etot = 4.4493 EKtot = 3.7339 EPtot = 0.7154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0606 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7760 EAMBER (non-restraint) = -0.0606 ------------------------------------------------------------------------------ NSTEP = 5733 TIME(PS) = 5.733 TEMP(K) = 619.63 PRESS = 0.0 Etot = 4.4110 EKtot = 3.6940 EPtot = 0.7171 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0605 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7776 EAMBER (non-restraint) = -0.0605 ------------------------------------------------------------------------------ NSTEP = 5734 TIME(PS) = 5.734 TEMP(K) = 622.57 PRESS = 0.0 Etot = 4.4302 EKtot = 3.7115 EPtot = 0.7187 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0605 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7792 EAMBER (non-restraint) = -0.0605 ------------------------------------------------------------------------------ NSTEP = 5735 TIME(PS) = 5.735 TEMP(K) = 611.43 PRESS = 0.0 Etot = 4.3655 EKtot = 3.6451 EPtot = 0.7204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0604 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7809 EAMBER (non-restraint) = -0.0604 ------------------------------------------------------------------------------ NSTEP = 5736 TIME(PS) = 5.736 TEMP(K) = 584.18 PRESS = 0.0 Etot = 4.2046 EKtot = 3.4826 EPtot = 0.7220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0604 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7823 EAMBER (non-restraint) = -0.0604 ------------------------------------------------------------------------------ NSTEP = 5737 TIME(PS) = 5.737 TEMP(K) = 578.53 PRESS = 0.0 Etot = 4.1724 EKtot = 3.4489 EPtot = 0.7235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0603 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7838 EAMBER (non-restraint) = -0.0603 ------------------------------------------------------------------------------ NSTEP = 5738 TIME(PS) = 5.738 TEMP(K) = 581.42 PRESS = 0.0 Etot = 4.1911 EKtot = 3.4662 EPtot = 0.7250 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0603 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7852 EAMBER (non-restraint) = -0.0603 ------------------------------------------------------------------------------ NSTEP = 5739 TIME(PS) = 5.739 TEMP(K) = 593.46 PRESS = 0.0 Etot = 4.2646 EKtot = 3.5380 EPtot = 0.7266 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0602 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7868 EAMBER (non-restraint) = -0.0602 ------------------------------------------------------------------------------ NSTEP = 5740 TIME(PS) = 5.740 TEMP(K) = 615.00 PRESS = 0.0 Etot = 4.3947 EKtot = 3.6664 EPtot = 0.7283 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0602 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7885 EAMBER (non-restraint) = -0.0602 ------------------------------------------------------------------------------ NSTEP = 5741 TIME(PS) = 5.741 TEMP(K) = 621.23 PRESS = 0.0 Etot = 4.4337 EKtot = 3.7035 EPtot = 0.7302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0601 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7903 EAMBER (non-restraint) = -0.0601 ------------------------------------------------------------------------------ NSTEP = 5742 TIME(PS) = 5.742 TEMP(K) = 618.06 PRESS = 0.0 Etot = 4.4166 EKtot = 3.6846 EPtot = 0.7320 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0601 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7920 EAMBER (non-restraint) = -0.0601 ------------------------------------------------------------------------------ NSTEP = 5743 TIME(PS) = 5.743 TEMP(K) = 627.98 PRESS = 0.0 Etot = 4.4775 EKtot = 3.7437 EPtot = 0.7338 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0600 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7938 EAMBER (non-restraint) = -0.0600 ------------------------------------------------------------------------------ NSTEP = 5744 TIME(PS) = 5.744 TEMP(K) = 633.14 PRESS = 0.0 Etot = 4.5101 EKtot = 3.7745 EPtot = 0.7356 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0600 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7956 EAMBER (non-restraint) = -0.0600 ------------------------------------------------------------------------------ NSTEP = 5745 TIME(PS) = 5.745 TEMP(K) = 619.37 PRESS = 0.0 Etot = 4.4298 EKtot = 3.6924 EPtot = 0.7373 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0599 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7972 EAMBER (non-restraint) = -0.0599 ------------------------------------------------------------------------------ NSTEP = 5746 TIME(PS) = 5.746 TEMP(K) = 630.59 PRESS = 0.0 Etot = 4.4982 EKtot = 3.7593 EPtot = 0.7390 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0598 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7988 EAMBER (non-restraint) = -0.0598 ------------------------------------------------------------------------------ NSTEP = 5747 TIME(PS) = 5.747 TEMP(K) = 653.79 PRESS = 0.0 Etot = 4.6384 EKtot = 3.8976 EPtot = 0.7407 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0598 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8005 EAMBER (non-restraint) = -0.0598 ------------------------------------------------------------------------------ NSTEP = 5748 TIME(PS) = 5.748 TEMP(K) = 645.88 PRESS = 0.0 Etot = 4.5929 EKtot = 3.8505 EPtot = 0.7424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0597 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8022 EAMBER (non-restraint) = -0.0597 ------------------------------------------------------------------------------ NSTEP = 5749 TIME(PS) = 5.749 TEMP(K) = 627.43 PRESS = 0.0 Etot = 4.4848 EKtot = 3.7405 EPtot = 0.7443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0597 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8040 EAMBER (non-restraint) = -0.0597 ------------------------------------------------------------------------------ NSTEP = 5750 TIME(PS) = 5.750 TEMP(K) = 624.88 PRESS = 0.0 Etot = 4.4714 EKtot = 3.7253 EPtot = 0.7461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0596 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8058 EAMBER (non-restraint) = -0.0596 ------------------------------------------------------------------------------ NSTEP = 5751 TIME(PS) = 5.751 TEMP(K) = 627.64 PRESS = 0.0 Etot = 4.4899 EKtot = 3.7417 EPtot = 0.7482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0596 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8078 EAMBER (non-restraint) = -0.0596 ------------------------------------------------------------------------------ NSTEP = 5752 TIME(PS) = 5.752 TEMP(K) = 609.86 PRESS = 0.0 Etot = 4.3859 EKtot = 3.6357 EPtot = 0.7502 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0596 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8098 EAMBER (non-restraint) = -0.0596 ------------------------------------------------------------------------------ NSTEP = 5753 TIME(PS) = 5.753 TEMP(K) = 579.83 PRESS = 0.0 Etot = 4.2092 EKtot = 3.4567 EPtot = 0.7524 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0595 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8120 EAMBER (non-restraint) = -0.0595 ------------------------------------------------------------------------------ NSTEP = 5754 TIME(PS) = 5.754 TEMP(K) = 557.71 PRESS = 0.0 Etot = 4.0794 EKtot = 3.3249 EPtot = 0.7546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0595 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8140 EAMBER (non-restraint) = -0.0595 ------------------------------------------------------------------------------ NSTEP = 5755 TIME(PS) = 5.755 TEMP(K) = 555.32 PRESS = 0.0 Etot = 4.0670 EKtot = 3.3106 EPtot = 0.7564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0595 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8158 EAMBER (non-restraint) = -0.0595 ------------------------------------------------------------------------------ NSTEP = 5756 TIME(PS) = 5.756 TEMP(K) = 569.92 PRESS = 0.0 Etot = 4.1557 EKtot = 3.3976 EPtot = 0.7581 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0594 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8175 EAMBER (non-restraint) = -0.0594 ------------------------------------------------------------------------------ NSTEP = 5757 TIME(PS) = 5.757 TEMP(K) = 580.54 PRESS = 0.0 Etot = 4.2206 EKtot = 3.4609 EPtot = 0.7596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0593 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8190 EAMBER (non-restraint) = -0.0593 ------------------------------------------------------------------------------ NSTEP = 5758 TIME(PS) = 5.758 TEMP(K) = 594.76 PRESS = 0.0 Etot = 4.3069 EKtot = 3.5457 EPtot = 0.7612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0593 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8205 EAMBER (non-restraint) = -0.0593 ------------------------------------------------------------------------------ NSTEP = 5759 TIME(PS) = 5.759 TEMP(K) = 611.33 PRESS = 0.0 Etot = 4.4074 EKtot = 3.6445 EPtot = 0.7628 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0592 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8221 EAMBER (non-restraint) = -0.0592 ------------------------------------------------------------------------------ NSTEP = 5760 TIME(PS) = 5.760 TEMP(K) = 625.29 PRESS = 0.0 Etot = 4.4922 EKtot = 3.7277 EPtot = 0.7645 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0592 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8237 EAMBER (non-restraint) = -0.0592 ------------------------------------------------------------------------------ NSTEP = 5761 TIME(PS) = 5.761 TEMP(K) = 624.56 PRESS = 0.0 Etot = 4.4895 EKtot = 3.7233 EPtot = 0.7662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0591 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8253 EAMBER (non-restraint) = -0.0591 ------------------------------------------------------------------------------ NSTEP = 5762 TIME(PS) = 5.762 TEMP(K) = 605.03 PRESS = 0.0 Etot = 4.3747 EKtot = 3.6069 EPtot = 0.7678 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0591 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8269 EAMBER (non-restraint) = -0.0591 ------------------------------------------------------------------------------ NSTEP = 5763 TIME(PS) = 5.763 TEMP(K) = 595.13 PRESS = 0.0 Etot = 4.3173 EKtot = 3.5479 EPtot = 0.7694 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0590 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8284 EAMBER (non-restraint) = -0.0590 ------------------------------------------------------------------------------ NSTEP = 5764 TIME(PS) = 5.764 TEMP(K) = 601.88 PRESS = 0.0 Etot = 4.3590 EKtot = 3.5882 EPtot = 0.7709 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0590 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8298 EAMBER (non-restraint) = -0.0590 ------------------------------------------------------------------------------ NSTEP = 5765 TIME(PS) = 5.765 TEMP(K) = 608.87 PRESS = 0.0 Etot = 4.4022 EKtot = 3.6298 EPtot = 0.7724 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0589 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8313 EAMBER (non-restraint) = -0.0589 ------------------------------------------------------------------------------ NSTEP = 5766 TIME(PS) = 5.766 TEMP(K) = 606.78 PRESS = 0.0 Etot = 4.3913 EKtot = 3.6174 EPtot = 0.7740 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8328 EAMBER (non-restraint) = -0.0588 ------------------------------------------------------------------------------ NSTEP = 5767 TIME(PS) = 5.767 TEMP(K) = 621.26 PRESS = 0.0 Etot = 4.4791 EKtot = 3.7037 EPtot = 0.7754 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8342 EAMBER (non-restraint) = -0.0588 ------------------------------------------------------------------------------ NSTEP = 5768 TIME(PS) = 5.768 TEMP(K) = 630.08 PRESS = 0.0 Etot = 4.5333 EKtot = 3.7562 EPtot = 0.7771 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0587 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8358 EAMBER (non-restraint) = -0.0587 ------------------------------------------------------------------------------ NSTEP = 5769 TIME(PS) = 5.769 TEMP(K) = 626.01 PRESS = 0.0 Etot = 4.5105 EKtot = 3.7320 EPtot = 0.7785 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0587 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8372 EAMBER (non-restraint) = -0.0587 ------------------------------------------------------------------------------ NSTEP = 5770 TIME(PS) = 5.770 TEMP(K) = 652.01 PRESS = 0.0 Etot = 4.6668 EKtot = 3.8870 EPtot = 0.7799 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0586 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8385 EAMBER (non-restraint) = -0.0586 ------------------------------------------------------------------------------ NSTEP = 5771 TIME(PS) = 5.771 TEMP(K) = 683.88 PRESS = 0.0 Etot = 4.8582 EKtot = 4.0770 EPtot = 0.7812 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0586 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8398 EAMBER (non-restraint) = -0.0586 ------------------------------------------------------------------------------ NSTEP = 5772 TIME(PS) = 5.772 TEMP(K) = 701.92 PRESS = 0.0 Etot = 4.9672 EKtot = 4.1845 EPtot = 0.7827 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0585 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8412 EAMBER (non-restraint) = -0.0585 ------------------------------------------------------------------------------ NSTEP = 5773 TIME(PS) = 5.773 TEMP(K) = 723.08 PRESS = 0.0 Etot = 5.0949 EKtot = 4.3107 EPtot = 0.7842 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0585 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8426 EAMBER (non-restraint) = -0.0585 ------------------------------------------------------------------------------ NSTEP = 5774 TIME(PS) = 5.774 TEMP(K) = 739.01 PRESS = 0.0 Etot = 5.1914 EKtot = 4.4057 EPtot = 0.7857 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0584 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8441 EAMBER (non-restraint) = -0.0584 ------------------------------------------------------------------------------ NSTEP = 5775 TIME(PS) = 5.775 TEMP(K) = 736.91 PRESS = 0.0 Etot = 5.1803 EKtot = 4.3932 EPtot = 0.7872 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0583 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8455 EAMBER (non-restraint) = -0.0583 ------------------------------------------------------------------------------ NSTEP = 5776 TIME(PS) = 5.776 TEMP(K) = 745.41 PRESS = 0.0 Etot = 5.2324 EKtot = 4.4438 EPtot = 0.7885 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0583 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8468 EAMBER (non-restraint) = -0.0583 ------------------------------------------------------------------------------ NSTEP = 5777 TIME(PS) = 5.777 TEMP(K) = 759.33 PRESS = 0.0 Etot = 5.3168 EKtot = 4.5268 EPtot = 0.7900 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0582 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8482 EAMBER (non-restraint) = -0.0582 ------------------------------------------------------------------------------ NSTEP = 5778 TIME(PS) = 5.778 TEMP(K) = 750.36 PRESS = 0.0 Etot = 5.2648 EKtot = 4.4733 EPtot = 0.7915 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0581 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8497 EAMBER (non-restraint) = -0.0581 ------------------------------------------------------------------------------ NSTEP = 5779 TIME(PS) = 5.779 TEMP(K) = 725.70 PRESS = 0.0 Etot = 5.1193 EKtot = 4.3263 EPtot = 0.7929 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0581 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8510 EAMBER (non-restraint) = -0.0581 ------------------------------------------------------------------------------ NSTEP = 5780 TIME(PS) = 5.780 TEMP(K) = 695.32 PRESS = 0.0 Etot = 4.9394 EKtot = 4.1452 EPtot = 0.7942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0580 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8522 EAMBER (non-restraint) = -0.0580 ------------------------------------------------------------------------------ NSTEP = 5781 TIME(PS) = 5.781 TEMP(K) = 666.23 PRESS = 0.0 Etot = 4.7674 EKtot = 3.9718 EPtot = 0.7956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0579 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8536 EAMBER (non-restraint) = -0.0579 ------------------------------------------------------------------------------ NSTEP = 5782 TIME(PS) = 5.782 TEMP(K) = 662.28 PRESS = 0.0 Etot = 4.7452 EKtot = 3.9482 EPtot = 0.7969 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0579 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8548 EAMBER (non-restraint) = -0.0579 ------------------------------------------------------------------------------ NSTEP = 5783 TIME(PS) = 5.783 TEMP(K) = 668.91 PRESS = 0.0 Etot = 4.7861 EKtot = 3.9877 EPtot = 0.7984 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0578 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8562 EAMBER (non-restraint) = -0.0578 ------------------------------------------------------------------------------ NSTEP = 5784 TIME(PS) = 5.784 TEMP(K) = 668.72 PRESS = 0.0 Etot = 4.7866 EKtot = 3.9866 EPtot = 0.8000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0578 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8578 EAMBER (non-restraint) = -0.0578 ------------------------------------------------------------------------------ NSTEP = 5785 TIME(PS) = 5.785 TEMP(K) = 645.36 PRESS = 0.0 Etot = 4.6488 EKtot = 3.8474 EPtot = 0.8014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0577 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8591 EAMBER (non-restraint) = -0.0577 ------------------------------------------------------------------------------ NSTEP = 5786 TIME(PS) = 5.786 TEMP(K) = 623.29 PRESS = 0.0 Etot = 4.5187 EKtot = 3.7158 EPtot = 0.8029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0577 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8606 EAMBER (non-restraint) = -0.0577 ------------------------------------------------------------------------------ NSTEP = 5787 TIME(PS) = 5.787 TEMP(K) = 630.68 PRESS = 0.0 Etot = 4.5642 EKtot = 3.7599 EPtot = 0.8043 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0576 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8620 EAMBER (non-restraint) = -0.0576 ------------------------------------------------------------------------------ NSTEP = 5788 TIME(PS) = 5.788 TEMP(K) = 645.94 PRESS = 0.0 Etot = 4.6565 EKtot = 3.8508 EPtot = 0.8057 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0576 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8632 EAMBER (non-restraint) = -0.0576 ------------------------------------------------------------------------------ NSTEP = 5789 TIME(PS) = 5.789 TEMP(K) = 668.11 PRESS = 0.0 Etot = 4.7901 EKtot = 3.9830 EPtot = 0.8071 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0575 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8646 EAMBER (non-restraint) = -0.0575 ------------------------------------------------------------------------------ NSTEP = 5790 TIME(PS) = 5.790 TEMP(K) = 714.22 PRESS = 0.0 Etot = 5.0665 EKtot = 4.2579 EPtot = 0.8086 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0575 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8661 EAMBER (non-restraint) = -0.0575 ------------------------------------------------------------------------------ NSTEP = 5791 TIME(PS) = 5.791 TEMP(K) = 727.42 PRESS = 0.0 Etot = 5.1469 EKtot = 4.3366 EPtot = 0.8104 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0574 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8678 EAMBER (non-restraint) = -0.0574 ------------------------------------------------------------------------------ NSTEP = 5792 TIME(PS) = 5.792 TEMP(K) = 707.11 PRESS = 0.0 Etot = 5.0278 EKtot = 4.2155 EPtot = 0.8123 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0574 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8697 EAMBER (non-restraint) = -0.0574 ------------------------------------------------------------------------------ NSTEP = 5793 TIME(PS) = 5.793 TEMP(K) = 693.05 PRESS = 0.0 Etot = 4.9459 EKtot = 4.1317 EPtot = 0.8142 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8716 EAMBER (non-restraint) = -0.0573 ------------------------------------------------------------------------------ NSTEP = 5794 TIME(PS) = 5.794 TEMP(K) = 667.48 PRESS = 0.0 Etot = 4.7954 EKtot = 3.9792 EPtot = 0.8162 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8735 EAMBER (non-restraint) = -0.0573 ------------------------------------------------------------------------------ NSTEP = 5795 TIME(PS) = 5.795 TEMP(K) = 638.93 PRESS = 0.0 Etot = 4.6271 EKtot = 3.8090 EPtot = 0.8181 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8753 EAMBER (non-restraint) = -0.0573 ------------------------------------------------------------------------------ NSTEP = 5796 TIME(PS) = 5.796 TEMP(K) = 619.44 PRESS = 0.0 Etot = 4.5129 EKtot = 3.6929 EPtot = 0.8200 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0572 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8773 EAMBER (non-restraint) = -0.0572 ------------------------------------------------------------------------------ NSTEP = 5797 TIME(PS) = 5.797 TEMP(K) = 616.84 PRESS = 0.0 Etot = 4.4993 EKtot = 3.6773 EPtot = 0.8219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0572 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8791 EAMBER (non-restraint) = -0.0572 ------------------------------------------------------------------------------ NSTEP = 5798 TIME(PS) = 5.798 TEMP(K) = 606.79 PRESS = 0.0 Etot = 4.4412 EKtot = 3.6174 EPtot = 0.8238 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0571 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8810 EAMBER (non-restraint) = -0.0571 ------------------------------------------------------------------------------ NSTEP = 5799 TIME(PS) = 5.799 TEMP(K) = 602.89 PRESS = 0.0 Etot = 4.4200 EKtot = 3.5942 EPtot = 0.8258 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0571 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8829 EAMBER (non-restraint) = -0.0571 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 5.800 TEMP(K) = 621.13 PRESS = 0.0 Etot = 4.5309 EKtot = 3.7029 EPtot = 0.8280 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0570 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8850 EAMBER (non-restraint) = -0.0570 ------------------------------------------------------------------------------ NSTEP = 5801 TIME(PS) = 5.801 TEMP(K) = 627.12 PRESS = 0.0 Etot = 4.5687 EKtot = 3.7386 EPtot = 0.8301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0570 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8871 EAMBER (non-restraint) = -0.0570 ------------------------------------------------------------------------------ NSTEP = 5802 TIME(PS) = 5.802 TEMP(K) = 627.07 PRESS = 0.0 Etot = 4.5704 EKtot = 3.7383 EPtot = 0.8321 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0569 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8890 EAMBER (non-restraint) = -0.0569 ------------------------------------------------------------------------------ NSTEP = 5803 TIME(PS) = 5.803 TEMP(K) = 634.27 PRESS = 0.0 Etot = 4.6154 EKtot = 3.7812 EPtot = 0.8342 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0568 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8910 EAMBER (non-restraint) = -0.0568 ------------------------------------------------------------------------------ NSTEP = 5804 TIME(PS) = 5.804 TEMP(K) = 613.78 PRESS = 0.0 Etot = 4.4953 EKtot = 3.6591 EPtot = 0.8362 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0568 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8930 EAMBER (non-restraint) = -0.0568 ------------------------------------------------------------------------------ NSTEP = 5805 TIME(PS) = 5.805 TEMP(K) = 604.58 PRESS = 0.0 Etot = 4.4425 EKtot = 3.6043 EPtot = 0.8382 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0567 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8950 EAMBER (non-restraint) = -0.0567 ------------------------------------------------------------------------------ NSTEP = 5806 TIME(PS) = 5.806 TEMP(K) = 617.83 PRESS = 0.0 Etot = 4.5236 EKtot = 3.6832 EPtot = 0.8403 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0567 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8970 EAMBER (non-restraint) = -0.0567 ------------------------------------------------------------------------------ NSTEP = 5807 TIME(PS) = 5.807 TEMP(K) = 611.77 PRESS = 0.0 Etot = 4.4898 EKtot = 3.6471 EPtot = 0.8426 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0566 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8993 EAMBER (non-restraint) = -0.0566 ------------------------------------------------------------------------------ NSTEP = 5808 TIME(PS) = 5.808 TEMP(K) = 609.19 PRESS = 0.0 Etot = 4.4766 EKtot = 3.6318 EPtot = 0.8448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0566 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9014 EAMBER (non-restraint) = -0.0566 ------------------------------------------------------------------------------ NSTEP = 5809 TIME(PS) = 5.809 TEMP(K) = 598.67 PRESS = 0.0 Etot = 4.4161 EKtot = 3.5690 EPtot = 0.8471 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0566 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9037 EAMBER (non-restraint) = -0.0566 ------------------------------------------------------------------------------ NSTEP = 5810 TIME(PS) = 5.810 TEMP(K) = 583.51 PRESS = 0.0 Etot = 4.3280 EKtot = 3.4786 EPtot = 0.8493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0565 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9058 EAMBER (non-restraint) = -0.0565 ------------------------------------------------------------------------------ NSTEP = 5811 TIME(PS) = 5.811 TEMP(K) = 587.17 PRESS = 0.0 Etot = 4.3521 EKtot = 3.5005 EPtot = 0.8517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0565 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9081 EAMBER (non-restraint) = -0.0565 ------------------------------------------------------------------------------ NSTEP = 5812 TIME(PS) = 5.812 TEMP(K) = 605.32 PRESS = 0.0 Etot = 4.4626 EKtot = 3.6087 EPtot = 0.8540 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0564 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9104 EAMBER (non-restraint) = -0.0564 ------------------------------------------------------------------------------ NSTEP = 5813 TIME(PS) = 5.813 TEMP(K) = 622.31 PRESS = 0.0 Etot = 4.5662 EKtot = 3.7099 EPtot = 0.8562 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0564 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9126 EAMBER (non-restraint) = -0.0564 ------------------------------------------------------------------------------ NSTEP = 5814 TIME(PS) = 5.814 TEMP(K) = 620.30 PRESS = 0.0 Etot = 4.5565 EKtot = 3.6980 EPtot = 0.8585 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0563 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9148 EAMBER (non-restraint) = -0.0563 ------------------------------------------------------------------------------ NSTEP = 5815 TIME(PS) = 5.815 TEMP(K) = 637.76 PRESS = 0.0 Etot = 4.6629 EKtot = 3.8020 EPtot = 0.8608 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0562 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9171 EAMBER (non-restraint) = -0.0562 ------------------------------------------------------------------------------ NSTEP = 5816 TIME(PS) = 5.816 TEMP(K) = 673.39 PRESS = 0.0 Etot = 4.8777 EKtot = 4.0145 EPtot = 0.8632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0562 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9194 EAMBER (non-restraint) = -0.0562 ------------------------------------------------------------------------------ NSTEP = 5817 TIME(PS) = 5.817 TEMP(K) = 710.78 PRESS = 0.0 Etot = 5.1030 EKtot = 4.2374 EPtot = 0.8656 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0561 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9217 EAMBER (non-restraint) = -0.0561 ------------------------------------------------------------------------------ NSTEP = 5818 TIME(PS) = 5.818 TEMP(K) = 729.85 PRESS = 0.0 Etot = 5.2191 EKtot = 4.3510 EPtot = 0.8681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0561 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9242 EAMBER (non-restraint) = -0.0561 ------------------------------------------------------------------------------ NSTEP = 5819 TIME(PS) = 5.819 TEMP(K) = 732.13 PRESS = 0.0 Etot = 5.2352 EKtot = 4.3646 EPtot = 0.8706 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0560 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9266 EAMBER (non-restraint) = -0.0560 ------------------------------------------------------------------------------ NSTEP = 5820 TIME(PS) = 5.820 TEMP(K) = 714.83 PRESS = 0.0 Etot = 5.1347 EKtot = 4.2615 EPtot = 0.8731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0559 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9291 EAMBER (non-restraint) = -0.0559 ------------------------------------------------------------------------------ NSTEP = 5821 TIME(PS) = 5.821 TEMP(K) = 724.09 PRESS = 0.0 Etot = 5.1924 EKtot = 4.3167 EPtot = 0.8757 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0559 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9316 EAMBER (non-restraint) = -0.0559 ------------------------------------------------------------------------------ NSTEP = 5822 TIME(PS) = 5.822 TEMP(K) = 742.55 PRESS = 0.0 Etot = 5.3050 EKtot = 4.4268 EPtot = 0.8783 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0558 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9341 EAMBER (non-restraint) = -0.0558 ------------------------------------------------------------------------------ NSTEP = 5823 TIME(PS) = 5.823 TEMP(K) = 737.13 PRESS = 0.0 Etot = 5.2751 EKtot = 4.3944 EPtot = 0.8806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0557 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9364 EAMBER (non-restraint) = -0.0557 ------------------------------------------------------------------------------ NSTEP = 5824 TIME(PS) = 5.824 TEMP(K) = 750.35 PRESS = 0.0 Etot = 5.3563 EKtot = 4.4732 EPtot = 0.8831 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0556 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9387 EAMBER (non-restraint) = -0.0556 ------------------------------------------------------------------------------ NSTEP = 5825 TIME(PS) = 5.825 TEMP(K) = 775.83 PRESS = 0.0 Etot = 5.5105 EKtot = 4.6251 EPtot = 0.8854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0556 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9409 EAMBER (non-restraint) = -0.0556 ------------------------------------------------------------------------------ NSTEP = 5826 TIME(PS) = 5.826 TEMP(K) = 791.64 PRESS = 0.0 Etot = 5.6072 EKtot = 4.7194 EPtot = 0.8878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0555 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9432 EAMBER (non-restraint) = -0.0555 ------------------------------------------------------------------------------ NSTEP = 5827 TIME(PS) = 5.827 TEMP(K) = 775.74 PRESS = 0.0 Etot = 5.5145 EKtot = 4.6246 EPtot = 0.8899 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0554 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9453 EAMBER (non-restraint) = -0.0554 ------------------------------------------------------------------------------ NSTEP = 5828 TIME(PS) = 5.828 TEMP(K) = 770.89 PRESS = 0.0 Etot = 5.4877 EKtot = 4.5957 EPtot = 0.8921 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0553 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9474 EAMBER (non-restraint) = -0.0553 ------------------------------------------------------------------------------ NSTEP = 5829 TIME(PS) = 5.829 TEMP(K) = 785.38 PRESS = 0.0 Etot = 5.5763 EKtot = 4.6821 EPtot = 0.8942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0552 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9494 EAMBER (non-restraint) = -0.0552 ------------------------------------------------------------------------------ NSTEP = 5830 TIME(PS) = 5.830 TEMP(K) = 800.31 PRESS = 0.0 Etot = 5.6676 EKtot = 4.7711 EPtot = 0.8965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0551 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9516 EAMBER (non-restraint) = -0.0551 ------------------------------------------------------------------------------ NSTEP = 5831 TIME(PS) = 5.831 TEMP(K) = 813.15 PRESS = 0.0 Etot = 5.7465 EKtot = 4.8477 EPtot = 0.8988 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0551 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9539 EAMBER (non-restraint) = -0.0551 ------------------------------------------------------------------------------ NSTEP = 5832 TIME(PS) = 5.832 TEMP(K) = 813.03 PRESS = 0.0 Etot = 5.7482 EKtot = 4.8469 EPtot = 0.9013 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0550 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9563 EAMBER (non-restraint) = -0.0550 ------------------------------------------------------------------------------ NSTEP = 5833 TIME(PS) = 5.833 TEMP(K) = 798.75 PRESS = 0.0 Etot = 5.6658 EKtot = 4.7618 EPtot = 0.9040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0549 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9589 EAMBER (non-restraint) = -0.0549 ------------------------------------------------------------------------------ NSTEP = 5834 TIME(PS) = 5.834 TEMP(K) = 816.19 PRESS = 0.0 Etot = 5.7726 EKtot = 4.8658 EPtot = 0.9068 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0548 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9616 EAMBER (non-restraint) = -0.0548 ------------------------------------------------------------------------------ NSTEP = 5835 TIME(PS) = 5.835 TEMP(K) = 842.76 PRESS = 0.0 Etot = 5.9339 EKtot = 5.0242 EPtot = 0.9097 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0547 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9644 EAMBER (non-restraint) = -0.0547 ------------------------------------------------------------------------------ NSTEP = 5836 TIME(PS) = 5.836 TEMP(K) = 861.62 PRESS = 0.0 Etot = 6.0492 EKtot = 5.1366 EPtot = 0.9126 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0546 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9673 EAMBER (non-restraint) = -0.0546 ------------------------------------------------------------------------------ NSTEP = 5837 TIME(PS) = 5.837 TEMP(K) = 885.71 PRESS = 0.0 Etot = 6.1959 EKtot = 5.2802 EPtot = 0.9157 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0545 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9702 EAMBER (non-restraint) = -0.0545 ------------------------------------------------------------------------------ NSTEP = 5838 TIME(PS) = 5.838 TEMP(K) = 896.02 PRESS = 0.0 Etot = 6.2606 EKtot = 5.3417 EPtot = 0.9189 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0544 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9733 EAMBER (non-restraint) = -0.0544 ------------------------------------------------------------------------------ NSTEP = 5839 TIME(PS) = 5.839 TEMP(K) = 880.16 PRESS = 0.0 Etot = 6.1692 EKtot = 5.2471 EPtot = 0.9221 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0543 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9764 EAMBER (non-restraint) = -0.0543 ------------------------------------------------------------------------------ NSTEP = 5840 TIME(PS) = 5.840 TEMP(K) = 864.81 PRESS = 0.0 Etot = 6.0808 EKtot = 5.1556 EPtot = 0.9252 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0542 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9795 EAMBER (non-restraint) = -0.0542 ------------------------------------------------------------------------------ NSTEP = 5841 TIME(PS) = 5.841 TEMP(K) = 872.54 PRESS = 0.0 Etot = 6.1301 EKtot = 5.2017 EPtot = 0.9284 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0541 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9825 EAMBER (non-restraint) = -0.0541 ------------------------------------------------------------------------------ NSTEP = 5842 TIME(PS) = 5.842 TEMP(K) = 896.20 PRESS = 0.0 Etot = 6.2742 EKtot = 5.3427 EPtot = 0.9315 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0540 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9855 EAMBER (non-restraint) = -0.0540 ------------------------------------------------------------------------------ NSTEP = 5843 TIME(PS) = 5.843 TEMP(K) = 920.10 PRESS = 0.0 Etot = 6.4198 EKtot = 5.4852 EPtot = 0.9346 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0539 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9885 EAMBER (non-restraint) = -0.0539 ------------------------------------------------------------------------------ NSTEP = 5844 TIME(PS) = 5.844 TEMP(K) = 908.06 PRESS = 0.0 Etot = 6.3514 EKtot = 5.4135 EPtot = 0.9379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0538 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9917 EAMBER (non-restraint) = -0.0538 ------------------------------------------------------------------------------ NSTEP = 5845 TIME(PS) = 5.845 TEMP(K) = 888.80 PRESS = 0.0 Etot = 6.2397 EKtot = 5.2986 EPtot = 0.9410 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0537 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9948 EAMBER (non-restraint) = -0.0537 ------------------------------------------------------------------------------ NSTEP = 5846 TIME(PS) = 5.846 TEMP(K) = 880.44 PRESS = 0.0 Etot = 6.1929 EKtot = 5.2488 EPtot = 0.9441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0536 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9978 EAMBER (non-restraint) = -0.0536 ------------------------------------------------------------------------------ NSTEP = 5847 TIME(PS) = 5.847 TEMP(K) = 886.33 PRESS = 0.0 Etot = 6.2309 EKtot = 5.2839 EPtot = 0.9470 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0535 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0005 EAMBER (non-restraint) = -0.0535 ------------------------------------------------------------------------------ NSTEP = 5848 TIME(PS) = 5.848 TEMP(K) = 891.16 PRESS = 0.0 Etot = 6.2624 EKtot = 5.3127 EPtot = 0.9497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0534 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0031 EAMBER (non-restraint) = -0.0534 ------------------------------------------------------------------------------ NSTEP = 5849 TIME(PS) = 5.849 TEMP(K) = 870.45 PRESS = 0.0 Etot = 6.1418 EKtot = 5.1893 EPtot = 0.9525 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0533 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0059 EAMBER (non-restraint) = -0.0533 ------------------------------------------------------------------------------ NSTEP = 5850 TIME(PS) = 5.850 TEMP(K) = 857.30 PRESS = 0.0 Etot = 6.0662 EKtot = 5.1109 EPtot = 0.9554 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0532 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0086 EAMBER (non-restraint) = -0.0532 ------------------------------------------------------------------------------ NSTEP = 5851 TIME(PS) = 5.851 TEMP(K) = 835.53 PRESS = 0.0 Etot = 5.9393 EKtot = 4.9811 EPtot = 0.9582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0531 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0113 EAMBER (non-restraint) = -0.0531 ------------------------------------------------------------------------------ NSTEP = 5852 TIME(PS) = 5.852 TEMP(K) = 801.77 PRESS = 0.0 Etot = 5.7410 EKtot = 4.7798 EPtot = 0.9612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0530 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0142 EAMBER (non-restraint) = -0.0530 ------------------------------------------------------------------------------ NSTEP = 5853 TIME(PS) = 5.853 TEMP(K) = 778.66 PRESS = 0.0 Etot = 5.6062 EKtot = 4.6420 EPtot = 0.9642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0529 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0171 EAMBER (non-restraint) = -0.0529 ------------------------------------------------------------------------------ NSTEP = 5854 TIME(PS) = 5.854 TEMP(K) = 771.25 PRESS = 0.0 Etot = 5.5649 EKtot = 4.5978 EPtot = 0.9671 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0528 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0199 EAMBER (non-restraint) = -0.0528 ------------------------------------------------------------------------------ NSTEP = 5855 TIME(PS) = 5.855 TEMP(K) = 792.44 PRESS = 0.0 Etot = 5.6943 EKtot = 4.7242 EPtot = 0.9701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0527 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0228 EAMBER (non-restraint) = -0.0527 ------------------------------------------------------------------------------ NSTEP = 5856 TIME(PS) = 5.856 TEMP(K) = 804.42 PRESS = 0.0 Etot = 5.7687 EKtot = 4.7956 EPtot = 0.9732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0526 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0258 EAMBER (non-restraint) = -0.0526 ------------------------------------------------------------------------------ NSTEP = 5857 TIME(PS) = 5.857 TEMP(K) = 809.31 PRESS = 0.0 Etot = 5.8010 EKtot = 4.8248 EPtot = 0.9762 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0525 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0287 EAMBER (non-restraint) = -0.0525 ------------------------------------------------------------------------------ NSTEP = 5858 TIME(PS) = 5.858 TEMP(K) = 822.37 PRESS = 0.0 Etot = 5.8819 EKtot = 4.9026 EPtot = 0.9793 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0524 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0317 EAMBER (non-restraint) = -0.0524 ------------------------------------------------------------------------------ NSTEP = 5859 TIME(PS) = 5.859 TEMP(K) = 822.14 PRESS = 0.0 Etot = 5.8837 EKtot = 4.9013 EPtot = 0.9824 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0523 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0347 EAMBER (non-restraint) = -0.0523 ------------------------------------------------------------------------------ NSTEP = 5860 TIME(PS) = 5.860 TEMP(K) = 826.27 PRESS = 0.0 Etot = 5.9114 EKtot = 4.9259 EPtot = 0.9855 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0522 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0377 EAMBER (non-restraint) = -0.0522 ------------------------------------------------------------------------------ NSTEP = 5861 TIME(PS) = 5.861 TEMP(K) = 832.43 PRESS = 0.0 Etot = 5.9513 EKtot = 4.9626 EPtot = 0.9887 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0521 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0408 EAMBER (non-restraint) = -0.0521 ------------------------------------------------------------------------------ NSTEP = 5862 TIME(PS) = 5.862 TEMP(K) = 843.48 PRESS = 0.0 Etot = 6.0205 EKtot = 5.0285 EPtot = 0.9920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0520 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0440 EAMBER (non-restraint) = -0.0520 ------------------------------------------------------------------------------ NSTEP = 5863 TIME(PS) = 5.863 TEMP(K) = 857.71 PRESS = 0.0 Etot = 6.1089 EKtot = 5.1133 EPtot = 0.9956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0519 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0475 EAMBER (non-restraint) = -0.0519 ------------------------------------------------------------------------------ NSTEP = 5864 TIME(PS) = 5.864 TEMP(K) = 862.35 PRESS = 0.0 Etot = 6.1401 EKtot = 5.1410 EPtot = 0.9992 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0517 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0509 EAMBER (non-restraint) = -0.0517 ------------------------------------------------------------------------------ NSTEP = 5865 TIME(PS) = 5.865 TEMP(K) = 850.98 PRESS = 0.0 Etot = 6.0759 EKtot = 5.0732 EPtot = 1.0027 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0516 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0543 EAMBER (non-restraint) = -0.0516 ------------------------------------------------------------------------------ NSTEP = 5866 TIME(PS) = 5.866 TEMP(K) = 846.27 PRESS = 0.0 Etot = 6.0514 EKtot = 5.0451 EPtot = 1.0063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0515 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0579 EAMBER (non-restraint) = -0.0515 ------------------------------------------------------------------------------ NSTEP = 5867 TIME(PS) = 5.867 TEMP(K) = 843.02 PRESS = 0.0 Etot = 6.0359 EKtot = 5.0257 EPtot = 1.0102 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0514 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0616 EAMBER (non-restraint) = -0.0514 ------------------------------------------------------------------------------ NSTEP = 5868 TIME(PS) = 5.868 TEMP(K) = 830.39 PRESS = 0.0 Etot = 5.9642 EKtot = 4.9504 EPtot = 1.0138 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0513 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0652 EAMBER (non-restraint) = -0.0513 ------------------------------------------------------------------------------ NSTEP = 5869 TIME(PS) = 5.869 TEMP(K) = 823.04 PRESS = 0.0 Etot = 5.9242 EKtot = 4.9066 EPtot = 1.0175 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0512 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0688 EAMBER (non-restraint) = -0.0512 ------------------------------------------------------------------------------ NSTEP = 5870 TIME(PS) = 5.870 TEMP(K) = 799.92 PRESS = 0.0 Etot = 5.7900 EKtot = 4.7688 EPtot = 1.0212 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0511 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0723 EAMBER (non-restraint) = -0.0511 ------------------------------------------------------------------------------ NSTEP = 5871 TIME(PS) = 5.871 TEMP(K) = 790.20 PRESS = 0.0 Etot = 5.7357 EKtot = 4.7108 EPtot = 1.0248 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0510 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0759 EAMBER (non-restraint) = -0.0510 ------------------------------------------------------------------------------ NSTEP = 5872 TIME(PS) = 5.872 TEMP(K) = 785.72 PRESS = 0.0 Etot = 5.7128 EKtot = 4.6841 EPtot = 1.0287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0509 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0796 EAMBER (non-restraint) = -0.0509 ------------------------------------------------------------------------------ NSTEP = 5873 TIME(PS) = 5.873 TEMP(K) = 791.58 PRESS = 0.0 Etot = 5.7515 EKtot = 4.7191 EPtot = 1.0324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0508 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0832 EAMBER (non-restraint) = -0.0508 ------------------------------------------------------------------------------ NSTEP = 5874 TIME(PS) = 5.874 TEMP(K) = 811.21 PRESS = 0.0 Etot = 5.8723 EKtot = 4.8361 EPtot = 1.0363 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0507 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0870 EAMBER (non-restraint) = -0.0507 ------------------------------------------------------------------------------ NSTEP = 5875 TIME(PS) = 5.875 TEMP(K) = 819.78 PRESS = 0.0 Etot = 5.9275 EKtot = 4.8872 EPtot = 1.0403 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0506 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0909 EAMBER (non-restraint) = -0.0506 ------------------------------------------------------------------------------ NSTEP = 5876 TIME(PS) = 5.876 TEMP(K) = 847.72 PRESS = 0.0 Etot = 6.0978 EKtot = 5.0537 EPtot = 1.0441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0505 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0946 EAMBER (non-restraint) = -0.0505 ------------------------------------------------------------------------------ NSTEP = 5877 TIME(PS) = 5.877 TEMP(K) = 848.78 PRESS = 0.0 Etot = 6.1083 EKtot = 5.0600 EPtot = 1.0482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0504 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0986 EAMBER (non-restraint) = -0.0504 ------------------------------------------------------------------------------ NSTEP = 5878 TIME(PS) = 5.878 TEMP(K) = 851.49 PRESS = 0.0 Etot = 6.1285 EKtot = 5.0763 EPtot = 1.0522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0503 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1025 EAMBER (non-restraint) = -0.0503 ------------------------------------------------------------------------------ NSTEP = 5879 TIME(PS) = 5.879 TEMP(K) = 856.80 PRESS = 0.0 Etot = 6.1642 EKtot = 5.1079 EPtot = 1.0564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0502 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1065 EAMBER (non-restraint) = -0.0502 ------------------------------------------------------------------------------ NSTEP = 5880 TIME(PS) = 5.880 TEMP(K) = 843.13 PRESS = 0.0 Etot = 6.0867 EKtot = 5.0264 EPtot = 1.0603 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0501 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1104 EAMBER (non-restraint) = -0.0501 ------------------------------------------------------------------------------ NSTEP = 5881 TIME(PS) = 5.881 TEMP(K) = 841.28 PRESS = 0.0 Etot = 6.0796 EKtot = 5.0153 EPtot = 1.0643 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0500 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1143 EAMBER (non-restraint) = -0.0500 ------------------------------------------------------------------------------ NSTEP = 5882 TIME(PS) = 5.882 TEMP(K) = 825.52 PRESS = 0.0 Etot = 5.9895 EKtot = 4.9214 EPtot = 1.0681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0499 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1180 EAMBER (non-restraint) = -0.0499 ------------------------------------------------------------------------------ NSTEP = 5883 TIME(PS) = 5.883 TEMP(K) = 824.04 PRESS = 0.0 Etot = 5.9843 EKtot = 4.9126 EPtot = 1.0718 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0498 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1215 EAMBER (non-restraint) = -0.0498 ------------------------------------------------------------------------------ NSTEP = 5884 TIME(PS) = 5.884 TEMP(K) = 827.31 PRESS = 0.0 Etot = 6.0075 EKtot = 4.9321 EPtot = 1.0754 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0497 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1251 EAMBER (non-restraint) = -0.0497 ------------------------------------------------------------------------------ NSTEP = 5885 TIME(PS) = 5.885 TEMP(K) = 825.19 PRESS = 0.0 Etot = 5.9983 EKtot = 4.9194 EPtot = 1.0789 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0496 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1285 EAMBER (non-restraint) = -0.0496 ------------------------------------------------------------------------------ NSTEP = 5886 TIME(PS) = 5.886 TEMP(K) = 823.05 PRESS = 0.0 Etot = 5.9892 EKtot = 4.9067 EPtot = 1.0825 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0495 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1320 EAMBER (non-restraint) = -0.0495 ------------------------------------------------------------------------------ NSTEP = 5887 TIME(PS) = 5.887 TEMP(K) = 815.05 PRESS = 0.0 Etot = 5.9450 EKtot = 4.8590 EPtot = 1.0860 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0494 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1354 EAMBER (non-restraint) = -0.0494 ------------------------------------------------------------------------------ NSTEP = 5888 TIME(PS) = 5.888 TEMP(K) = 823.11 PRESS = 0.0 Etot = 5.9965 EKtot = 4.9070 EPtot = 1.0895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0493 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1388 EAMBER (non-restraint) = -0.0493 ------------------------------------------------------------------------------ NSTEP = 5889 TIME(PS) = 5.889 TEMP(K) = 841.59 PRESS = 0.0 Etot = 6.1103 EKtot = 5.0172 EPtot = 1.0931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1422 EAMBER (non-restraint) = -0.0492 ------------------------------------------------------------------------------ NSTEP = 5890 TIME(PS) = 5.890 TEMP(K) = 855.49 PRESS = 0.0 Etot = 6.1966 EKtot = 5.1000 EPtot = 1.0966 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0490 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1456 EAMBER (non-restraint) = -0.0490 ------------------------------------------------------------------------------ NSTEP = 5891 TIME(PS) = 5.891 TEMP(K) = 853.80 PRESS = 0.0 Etot = 6.1900 EKtot = 5.0900 EPtot = 1.1000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0489 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1490 EAMBER (non-restraint) = -0.0489 ------------------------------------------------------------------------------ NSTEP = 5892 TIME(PS) = 5.892 TEMP(K) = 827.74 PRESS = 0.0 Etot = 6.0380 EKtot = 4.9347 EPtot = 1.1034 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1522 EAMBER (non-restraint) = -0.0488 ------------------------------------------------------------------------------ NSTEP = 5893 TIME(PS) = 5.893 TEMP(K) = 799.91 PRESS = 0.0 Etot = 5.8752 EKtot = 4.7687 EPtot = 1.1065 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0487 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1552 EAMBER (non-restraint) = -0.0487 ------------------------------------------------------------------------------ NSTEP = 5894 TIME(PS) = 5.894 TEMP(K) = 792.97 PRESS = 0.0 Etot = 5.8369 EKtot = 4.7274 EPtot = 1.1095 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1581 EAMBER (non-restraint) = -0.0486 ------------------------------------------------------------------------------ NSTEP = 5895 TIME(PS) = 5.895 TEMP(K) = 792.06 PRESS = 0.0 Etot = 5.8342 EKtot = 4.7219 EPtot = 1.1123 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0485 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1608 EAMBER (non-restraint) = -0.0485 ------------------------------------------------------------------------------ NSTEP = 5896 TIME(PS) = 5.896 TEMP(K) = 790.33 PRESS = 0.0 Etot = 5.8267 EKtot = 4.7116 EPtot = 1.1151 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0484 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1635 EAMBER (non-restraint) = -0.0484 ------------------------------------------------------------------------------ NSTEP = 5897 TIME(PS) = 5.897 TEMP(K) = 802.82 PRESS = 0.0 Etot = 5.9040 EKtot = 4.7861 EPtot = 1.1179 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0483 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1663 EAMBER (non-restraint) = -0.0483 ------------------------------------------------------------------------------ NSTEP = 5898 TIME(PS) = 5.898 TEMP(K) = 813.36 PRESS = 0.0 Etot = 5.9697 EKtot = 4.8489 EPtot = 1.1208 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0482 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1690 EAMBER (non-restraint) = -0.0482 ------------------------------------------------------------------------------ NSTEP = 5899 TIME(PS) = 5.899 TEMP(K) = 809.90 PRESS = 0.0 Etot = 5.9519 EKtot = 4.8283 EPtot = 1.1236 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0481 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1717 EAMBER (non-restraint) = -0.0481 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 5.900 TEMP(K) = 813.74 PRESS = 0.0 Etot = 5.9777 EKtot = 4.8512 EPtot = 1.1265 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1746 EAMBER (non-restraint) = -0.0480 ------------------------------------------------------------------------------ NSTEP = 5901 TIME(PS) = 5.901 TEMP(K) = 826.83 PRESS = 0.0 Etot = 6.0586 EKtot = 4.9292 EPtot = 1.1294 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1774 EAMBER (non-restraint) = -0.0479 ------------------------------------------------------------------------------ NSTEP = 5902 TIME(PS) = 5.902 TEMP(K) = 831.76 PRESS = 0.0 Etot = 6.0910 EKtot = 4.9586 EPtot = 1.1324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1803 EAMBER (non-restraint) = -0.0479 ------------------------------------------------------------------------------ NSTEP = 5903 TIME(PS) = 5.903 TEMP(K) = 846.68 PRESS = 0.0 Etot = 6.1830 EKtot = 5.0475 EPtot = 1.1354 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1832 EAMBER (non-restraint) = -0.0478 ------------------------------------------------------------------------------ NSTEP = 5904 TIME(PS) = 5.904 TEMP(K) = 849.09 PRESS = 0.0 Etot = 6.2002 EKtot = 5.0619 EPtot = 1.1383 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0477 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1860 EAMBER (non-restraint) = -0.0477 ------------------------------------------------------------------------------ NSTEP = 5905 TIME(PS) = 5.905 TEMP(K) = 827.50 PRESS = 0.0 Etot = 6.0742 EKtot = 4.9332 EPtot = 1.1410 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0476 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1886 EAMBER (non-restraint) = -0.0476 ------------------------------------------------------------------------------ NSTEP = 5906 TIME(PS) = 5.906 TEMP(K) = 822.04 PRESS = 0.0 Etot = 6.0442 EKtot = 4.9007 EPtot = 1.1435 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1910 EAMBER (non-restraint) = -0.0475 ------------------------------------------------------------------------------ NSTEP = 5907 TIME(PS) = 5.907 TEMP(K) = 814.60 PRESS = 0.0 Etot = 6.0024 EKtot = 4.8563 EPtot = 1.1461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0474 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1935 EAMBER (non-restraint) = -0.0474 ------------------------------------------------------------------------------ NSTEP = 5908 TIME(PS) = 5.908 TEMP(K) = 813.12 PRESS = 0.0 Etot = 5.9962 EKtot = 4.8475 EPtot = 1.1487 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0474 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1961 EAMBER (non-restraint) = -0.0474 ------------------------------------------------------------------------------ NSTEP = 5909 TIME(PS) = 5.909 TEMP(K) = 828.01 PRESS = 0.0 Etot = 6.0876 EKtot = 4.9362 EPtot = 1.1513 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0473 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1986 EAMBER (non-restraint) = -0.0473 ------------------------------------------------------------------------------ NSTEP = 5910 TIME(PS) = 5.910 TEMP(K) = 855.93 PRESS = 0.0 Etot = 6.2567 EKtot = 5.1027 EPtot = 1.1540 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0472 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2012 EAMBER (non-restraint) = -0.0472 ------------------------------------------------------------------------------ NSTEP = 5911 TIME(PS) = 5.911 TEMP(K) = 866.63 PRESS = 0.0 Etot = 6.3234 EKtot = 5.1665 EPtot = 1.1569 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0471 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2040 EAMBER (non-restraint) = -0.0471 ------------------------------------------------------------------------------ NSTEP = 5912 TIME(PS) = 5.912 TEMP(K) = 864.96 PRESS = 0.0 Etot = 6.3163 EKtot = 5.1565 EPtot = 1.1598 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0470 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2068 EAMBER (non-restraint) = -0.0470 ------------------------------------------------------------------------------ NSTEP = 5913 TIME(PS) = 5.913 TEMP(K) = 857.71 PRESS = 0.0 Etot = 6.2759 EKtot = 5.1133 EPtot = 1.1626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2095 EAMBER (non-restraint) = -0.0469 ------------------------------------------------------------------------------ NSTEP = 5914 TIME(PS) = 5.914 TEMP(K) = 853.63 PRESS = 0.0 Etot = 6.2545 EKtot = 5.0890 EPtot = 1.1655 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2124 EAMBER (non-restraint) = -0.0469 ------------------------------------------------------------------------------ NSTEP = 5915 TIME(PS) = 5.915 TEMP(K) = 869.09 PRESS = 0.0 Etot = 6.3497 EKtot = 5.1811 EPtot = 1.1686 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0468 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2154 EAMBER (non-restraint) = -0.0468 ------------------------------------------------------------------------------ NSTEP = 5916 TIME(PS) = 5.916 TEMP(K) = 864.73 PRESS = 0.0 Etot = 6.3268 EKtot = 5.1552 EPtot = 1.1717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0467 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2184 EAMBER (non-restraint) = -0.0467 ------------------------------------------------------------------------------ NSTEP = 5917 TIME(PS) = 5.917 TEMP(K) = 865.71 PRESS = 0.0 Etot = 6.3358 EKtot = 5.1610 EPtot = 1.1748 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0466 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2214 EAMBER (non-restraint) = -0.0466 ------------------------------------------------------------------------------ NSTEP = 5918 TIME(PS) = 5.918 TEMP(K) = 875.10 PRESS = 0.0 Etot = 6.3946 EKtot = 5.2169 EPtot = 1.1777 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0465 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2242 EAMBER (non-restraint) = -0.0465 ------------------------------------------------------------------------------ NSTEP = 5919 TIME(PS) = 5.919 TEMP(K) = 868.67 PRESS = 0.0 Etot = 6.3594 EKtot = 5.1786 EPtot = 1.1808 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0464 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2272 EAMBER (non-restraint) = -0.0464 ------------------------------------------------------------------------------ NSTEP = 5920 TIME(PS) = 5.920 TEMP(K) = 864.68 PRESS = 0.0 Etot = 6.3389 EKtot = 5.1548 EPtot = 1.1840 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0463 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2304 EAMBER (non-restraint) = -0.0463 ------------------------------------------------------------------------------ NSTEP = 5921 TIME(PS) = 5.921 TEMP(K) = 854.13 PRESS = 0.0 Etot = 6.2792 EKtot = 5.0920 EPtot = 1.1872 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0463 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2335 EAMBER (non-restraint) = -0.0463 ------------------------------------------------------------------------------ NSTEP = 5922 TIME(PS) = 5.922 TEMP(K) = 841.55 PRESS = 0.0 Etot = 6.2072 EKtot = 5.0170 EPtot = 1.1902 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0462 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2364 EAMBER (non-restraint) = -0.0462 ------------------------------------------------------------------------------ NSTEP = 5923 TIME(PS) = 5.923 TEMP(K) = 850.55 PRESS = 0.0 Etot = 6.2640 EKtot = 5.0706 EPtot = 1.1934 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0461 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2394 EAMBER (non-restraint) = -0.0461 ------------------------------------------------------------------------------ NSTEP = 5924 TIME(PS) = 5.924 TEMP(K) = 852.17 PRESS = 0.0 Etot = 6.2770 EKtot = 5.0803 EPtot = 1.1967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0460 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2427 EAMBER (non-restraint) = -0.0460 ------------------------------------------------------------------------------ NSTEP = 5925 TIME(PS) = 5.925 TEMP(K) = 843.46 PRESS = 0.0 Etot = 6.2284 EKtot = 5.0284 EPtot = 1.2000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0459 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2459 EAMBER (non-restraint) = -0.0459 ------------------------------------------------------------------------------ NSTEP = 5926 TIME(PS) = 5.926 TEMP(K) = 843.98 PRESS = 0.0 Etot = 6.2348 EKtot = 5.0314 EPtot = 1.2034 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0458 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2492 EAMBER (non-restraint) = -0.0458 ------------------------------------------------------------------------------ NSTEP = 5927 TIME(PS) = 5.927 TEMP(K) = 841.35 PRESS = 0.0 Etot = 6.2225 EKtot = 5.0158 EPtot = 1.2067 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0457 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2525 EAMBER (non-restraint) = -0.0457 ------------------------------------------------------------------------------ NSTEP = 5928 TIME(PS) = 5.928 TEMP(K) = 842.82 PRESS = 0.0 Etot = 6.2344 EKtot = 5.0245 EPtot = 1.2099 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0456 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2556 EAMBER (non-restraint) = -0.0456 ------------------------------------------------------------------------------ NSTEP = 5929 TIME(PS) = 5.929 TEMP(K) = 882.53 PRESS = 0.0 Etot = 6.4745 EKtot = 5.2613 EPtot = 1.2132 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0456 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2587 EAMBER (non-restraint) = -0.0456 ------------------------------------------------------------------------------ NSTEP = 5930 TIME(PS) = 5.930 TEMP(K) = 926.02 PRESS = 0.0 Etot = 6.7372 EKtot = 5.5205 EPtot = 1.2167 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0455 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2622 EAMBER (non-restraint) = -0.0455 ------------------------------------------------------------------------------ NSTEP = 5931 TIME(PS) = 5.931 TEMP(K) = 951.71 PRESS = 0.0 Etot = 6.8940 EKtot = 5.6737 EPtot = 1.2203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0454 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2657 EAMBER (non-restraint) = -0.0454 ------------------------------------------------------------------------------ NSTEP = 5932 TIME(PS) = 5.932 TEMP(K) = 993.40 PRESS = 0.0 Etot = 7.1463 EKtot = 5.9222 EPtot = 1.2240 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0453 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2693 EAMBER (non-restraint) = -0.0453 ------------------------------------------------------------------------------ NSTEP = 5933 TIME(PS) = 5.933 TEMP(K) = 1025.54 PRESS = 0.0 Etot = 7.3417 EKtot = 6.1138 EPtot = 1.2279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2731 EAMBER (non-restraint) = -0.0452 ------------------------------------------------------------------------------ NSTEP = 5934 TIME(PS) = 5.934 TEMP(K) = 1033.58 PRESS = 0.0 Etot = 7.3933 EKtot = 6.1618 EPtot = 1.2316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0451 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2767 EAMBER (non-restraint) = -0.0451 ------------------------------------------------------------------------------ NSTEP = 5935 TIME(PS) = 5.935 TEMP(K) = 1029.60 PRESS = 0.0 Etot = 7.3733 EKtot = 6.1381 EPtot = 1.2353 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0450 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2803 EAMBER (non-restraint) = -0.0450 ------------------------------------------------------------------------------ NSTEP = 5936 TIME(PS) = 5.936 TEMP(K) = 1025.47 PRESS = 0.0 Etot = 7.3522 EKtot = 6.1134 EPtot = 1.2388 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0449 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2837 EAMBER (non-restraint) = -0.0449 ------------------------------------------------------------------------------ NSTEP = 5937 TIME(PS) = 5.937 TEMP(K) = 1039.18 PRESS = 0.0 Etot = 7.4374 EKtot = 6.1951 EPtot = 1.2423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2871 EAMBER (non-restraint) = -0.0448 ------------------------------------------------------------------------------ NSTEP = 5938 TIME(PS) = 5.938 TEMP(K) = 1048.04 PRESS = 0.0 Etot = 7.4938 EKtot = 6.2480 EPtot = 1.2458 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0447 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2905 EAMBER (non-restraint) = -0.0447 ------------------------------------------------------------------------------ NSTEP = 5939 TIME(PS) = 5.939 TEMP(K) = 1047.12 PRESS = 0.0 Etot = 7.4918 EKtot = 6.2425 EPtot = 1.2493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0446 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2939 EAMBER (non-restraint) = -0.0446 ------------------------------------------------------------------------------ NSTEP = 5940 TIME(PS) = 5.940 TEMP(K) = 1046.13 PRESS = 0.0 Etot = 7.4892 EKtot = 6.2366 EPtot = 1.2526 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0445 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2972 EAMBER (non-restraint) = -0.0445 ------------------------------------------------------------------------------ NSTEP = 5941 TIME(PS) = 5.941 TEMP(K) = 1027.48 PRESS = 0.0 Etot = 7.3815 EKtot = 6.1254 EPtot = 1.2561 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0445 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3006 EAMBER (non-restraint) = -0.0445 ------------------------------------------------------------------------------ NSTEP = 5942 TIME(PS) = 5.942 TEMP(K) = 1008.97 PRESS = 0.0 Etot = 7.2747 EKtot = 6.0150 EPtot = 1.2597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0444 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3041 EAMBER (non-restraint) = -0.0444 ------------------------------------------------------------------------------ NSTEP = 5943 TIME(PS) = 5.943 TEMP(K) = 997.50 PRESS = 0.0 Etot = 7.2098 EKtot = 5.9467 EPtot = 1.2632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3074 EAMBER (non-restraint) = -0.0443 ------------------------------------------------------------------------------ NSTEP = 5944 TIME(PS) = 5.944 TEMP(K) = 1005.87 PRESS = 0.0 Etot = 7.2631 EKtot = 5.9966 EPtot = 1.2666 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0442 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3107 EAMBER (non-restraint) = -0.0442 ------------------------------------------------------------------------------ NSTEP = 5945 TIME(PS) = 5.945 TEMP(K) = 1028.46 PRESS = 0.0 Etot = 7.4014 EKtot = 6.1312 EPtot = 1.2702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0441 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3143 EAMBER (non-restraint) = -0.0441 ------------------------------------------------------------------------------ NSTEP = 5946 TIME(PS) = 5.946 TEMP(K) = 1031.07 PRESS = 0.0 Etot = 7.4206 EKtot = 6.1468 EPtot = 1.2738 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0440 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3178 EAMBER (non-restraint) = -0.0440 ------------------------------------------------------------------------------ NSTEP = 5947 TIME(PS) = 5.947 TEMP(K) = 1022.55 PRESS = 0.0 Etot = 7.3735 EKtot = 6.0960 EPtot = 1.2775 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3214 EAMBER (non-restraint) = -0.0439 ------------------------------------------------------------------------------ NSTEP = 5948 TIME(PS) = 5.948 TEMP(K) = 997.53 PRESS = 0.0 Etot = 7.2280 EKtot = 5.9468 EPtot = 1.2812 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0438 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3250 EAMBER (non-restraint) = -0.0438 ------------------------------------------------------------------------------ NSTEP = 5949 TIME(PS) = 5.949 TEMP(K) = 962.40 PRESS = 0.0 Etot = 7.0223 EKtot = 5.7374 EPtot = 1.2849 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0437 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3286 EAMBER (non-restraint) = -0.0437 ------------------------------------------------------------------------------ NSTEP = 5950 TIME(PS) = 5.950 TEMP(K) = 951.47 PRESS = 0.0 Etot = 6.9607 EKtot = 5.6723 EPtot = 1.2884 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0436 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3321 EAMBER (non-restraint) = -0.0436 ------------------------------------------------------------------------------ NSTEP = 5951 TIME(PS) = 5.951 TEMP(K) = 960.01 PRESS = 0.0 Etot = 7.0153 EKtot = 5.7232 EPtot = 1.2921 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0435 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3356 EAMBER (non-restraint) = -0.0435 ------------------------------------------------------------------------------ NSTEP = 5952 TIME(PS) = 5.952 TEMP(K) = 963.35 PRESS = 0.0 Etot = 7.0388 EKtot = 5.7431 EPtot = 1.2957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0435 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3392 EAMBER (non-restraint) = -0.0435 ------------------------------------------------------------------------------ NSTEP = 5953 TIME(PS) = 5.953 TEMP(K) = 962.41 PRESS = 0.0 Etot = 7.0370 EKtot = 5.7375 EPtot = 1.2995 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0434 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3429 EAMBER (non-restraint) = -0.0434 ------------------------------------------------------------------------------ NSTEP = 5954 TIME(PS) = 5.954 TEMP(K) = 964.36 PRESS = 0.0 Etot = 7.0525 EKtot = 5.7491 EPtot = 1.3034 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0433 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3467 EAMBER (non-restraint) = -0.0433 ------------------------------------------------------------------------------ NSTEP = 5955 TIME(PS) = 5.955 TEMP(K) = 959.42 PRESS = 0.0 Etot = 7.0272 EKtot = 5.7197 EPtot = 1.3075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0432 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3507 EAMBER (non-restraint) = -0.0432 ------------------------------------------------------------------------------ NSTEP = 5956 TIME(PS) = 5.956 TEMP(K) = 937.62 PRESS = 0.0 Etot = 6.9012 EKtot = 5.5897 EPtot = 1.3115 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3546 EAMBER (non-restraint) = -0.0431 ------------------------------------------------------------------------------ NSTEP = 5957 TIME(PS) = 5.957 TEMP(K) = 911.77 PRESS = 0.0 Etot = 6.7507 EKtot = 5.4356 EPtot = 1.3151 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3582 EAMBER (non-restraint) = -0.0431 ------------------------------------------------------------------------------ NSTEP = 5958 TIME(PS) = 5.958 TEMP(K) = 907.17 PRESS = 0.0 Etot = 6.7269 EKtot = 5.4082 EPtot = 1.3187 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0430 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3617 EAMBER (non-restraint) = -0.0430 ------------------------------------------------------------------------------ NSTEP = 5959 TIME(PS) = 5.959 TEMP(K) = 906.39 PRESS = 0.0 Etot = 6.7260 EKtot = 5.4035 EPtot = 1.3224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0429 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3654 EAMBER (non-restraint) = -0.0429 ------------------------------------------------------------------------------ NSTEP = 5960 TIME(PS) = 5.960 TEMP(K) = 888.06 PRESS = 0.0 Etot = 6.6205 EKtot = 5.2942 EPtot = 1.3263 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0429 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3691 EAMBER (non-restraint) = -0.0429 ------------------------------------------------------------------------------ NSTEP = 5961 TIME(PS) = 5.961 TEMP(K) = 896.79 PRESS = 0.0 Etot = 6.6765 EKtot = 5.3463 EPtot = 1.3302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0428 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3730 EAMBER (non-restraint) = -0.0428 ------------------------------------------------------------------------------ NSTEP = 5962 TIME(PS) = 5.962 TEMP(K) = 905.63 PRESS = 0.0 Etot = 6.7333 EKtot = 5.3990 EPtot = 1.3344 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0427 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3771 EAMBER (non-restraint) = -0.0427 ------------------------------------------------------------------------------ NSTEP = 5963 TIME(PS) = 5.963 TEMP(K) = 868.28 PRESS = 0.0 Etot = 6.5148 EKtot = 5.1763 EPtot = 1.3385 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0426 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3811 EAMBER (non-restraint) = -0.0426 ------------------------------------------------------------------------------ NSTEP = 5964 TIME(PS) = 5.964 TEMP(K) = 853.75 PRESS = 0.0 Etot = 6.4321 EKtot = 5.0897 EPtot = 1.3425 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0426 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3850 EAMBER (non-restraint) = -0.0426 ------------------------------------------------------------------------------ NSTEP = 5965 TIME(PS) = 5.965 TEMP(K) = 882.86 PRESS = 0.0 Etot = 6.6097 EKtot = 5.2632 EPtot = 1.3464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0425 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3889 EAMBER (non-restraint) = -0.0425 ------------------------------------------------------------------------------ NSTEP = 5966 TIME(PS) = 5.966 TEMP(K) = 895.90 PRESS = 0.0 Etot = 6.6913 EKtot = 5.3410 EPtot = 1.3504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3928 EAMBER (non-restraint) = -0.0424 ------------------------------------------------------------------------------ NSTEP = 5967 TIME(PS) = 5.967 TEMP(K) = 899.92 PRESS = 0.0 Etot = 6.7193 EKtot = 5.3649 EPtot = 1.3544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3968 EAMBER (non-restraint) = -0.0424 ------------------------------------------------------------------------------ NSTEP = 5968 TIME(PS) = 5.968 TEMP(K) = 901.23 PRESS = 0.0 Etot = 6.7314 EKtot = 5.3728 EPtot = 1.3586 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0423 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4009 EAMBER (non-restraint) = -0.0423 ------------------------------------------------------------------------------ NSTEP = 5969 TIME(PS) = 5.969 TEMP(K) = 890.87 PRESS = 0.0 Etot = 6.6736 EKtot = 5.3110 EPtot = 1.3626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4049 EAMBER (non-restraint) = -0.0422 ------------------------------------------------------------------------------ NSTEP = 5970 TIME(PS) = 5.970 TEMP(K) = 893.68 PRESS = 0.0 Etot = 6.6945 EKtot = 5.3277 EPtot = 1.3668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4089 EAMBER (non-restraint) = -0.0422 ------------------------------------------------------------------------------ NSTEP = 5971 TIME(PS) = 5.971 TEMP(K) = 919.13 PRESS = 0.0 Etot = 6.8505 EKtot = 5.4795 EPtot = 1.3710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0421 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4131 EAMBER (non-restraint) = -0.0421 ------------------------------------------------------------------------------ NSTEP = 5972 TIME(PS) = 5.972 TEMP(K) = 920.96 PRESS = 0.0 Etot = 6.8655 EKtot = 5.4904 EPtot = 1.3751 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0420 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4172 EAMBER (non-restraint) = -0.0420 ------------------------------------------------------------------------------ NSTEP = 5973 TIME(PS) = 5.973 TEMP(K) = 887.42 PRESS = 0.0 Etot = 6.6698 EKtot = 5.2904 EPtot = 1.3793 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4213 EAMBER (non-restraint) = -0.0419 ------------------------------------------------------------------------------ NSTEP = 5974 TIME(PS) = 5.974 TEMP(K) = 854.85 PRESS = 0.0 Etot = 6.4799 EKtot = 5.0963 EPtot = 1.3836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4255 EAMBER (non-restraint) = -0.0419 ------------------------------------------------------------------------------ NSTEP = 5975 TIME(PS) = 5.975 TEMP(K) = 831.08 PRESS = 0.0 Etot = 6.3423 EKtot = 4.9545 EPtot = 1.3878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0418 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4296 EAMBER (non-restraint) = -0.0418 ------------------------------------------------------------------------------ NSTEP = 5976 TIME(PS) = 5.976 TEMP(K) = 807.93 PRESS = 0.0 Etot = 6.2084 EKtot = 4.8165 EPtot = 1.3918 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0417 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4336 EAMBER (non-restraint) = -0.0417 ------------------------------------------------------------------------------ NSTEP = 5977 TIME(PS) = 5.977 TEMP(K) = 786.41 PRESS = 0.0 Etot = 6.0840 EKtot = 4.6882 EPtot = 1.3957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0417 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4374 EAMBER (non-restraint) = -0.0417 ------------------------------------------------------------------------------ NSTEP = 5978 TIME(PS) = 5.978 TEMP(K) = 780.33 PRESS = 0.0 Etot = 6.0514 EKtot = 4.6520 EPtot = 1.3994 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0416 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4410 EAMBER (non-restraint) = -0.0416 ------------------------------------------------------------------------------ NSTEP = 5979 TIME(PS) = 5.979 TEMP(K) = 777.95 PRESS = 0.0 Etot = 6.0409 EKtot = 4.6378 EPtot = 1.4030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0415 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4446 EAMBER (non-restraint) = -0.0415 ------------------------------------------------------------------------------ NSTEP = 5980 TIME(PS) = 5.980 TEMP(K) = 787.15 PRESS = 0.0 Etot = 6.0995 EKtot = 4.6927 EPtot = 1.4068 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0415 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4482 EAMBER (non-restraint) = -0.0415 ------------------------------------------------------------------------------ NSTEP = 5981 TIME(PS) = 5.981 TEMP(K) = 815.00 PRESS = 0.0 Etot = 6.2691 EKtot = 4.8587 EPtot = 1.4104 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0414 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4518 EAMBER (non-restraint) = -0.0414 ------------------------------------------------------------------------------ NSTEP = 5982 TIME(PS) = 5.982 TEMP(K) = 823.90 PRESS = 0.0 Etot = 6.3260 EKtot = 4.9118 EPtot = 1.4142 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0413 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4555 EAMBER (non-restraint) = -0.0413 ------------------------------------------------------------------------------ NSTEP = 5983 TIME(PS) = 5.983 TEMP(K) = 806.24 PRESS = 0.0 Etot = 6.2246 EKtot = 4.8065 EPtot = 1.4181 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0413 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4594 EAMBER (non-restraint) = -0.0413 ------------------------------------------------------------------------------ NSTEP = 5984 TIME(PS) = 5.984 TEMP(K) = 816.36 PRESS = 0.0 Etot = 6.2888 EKtot = 4.8668 EPtot = 1.4220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4632 EAMBER (non-restraint) = -0.0412 ------------------------------------------------------------------------------ NSTEP = 5985 TIME(PS) = 5.985 TEMP(K) = 853.44 PRESS = 0.0 Etot = 6.5140 EKtot = 5.0878 EPtot = 1.4262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4673 EAMBER (non-restraint) = -0.0411 ------------------------------------------------------------------------------ NSTEP = 5986 TIME(PS) = 5.986 TEMP(K) = 878.79 PRESS = 0.0 Etot = 6.6693 EKtot = 5.2389 EPtot = 1.4304 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4715 EAMBER (non-restraint) = -0.0411 ------------------------------------------------------------------------------ NSTEP = 5987 TIME(PS) = 5.987 TEMP(K) = 902.46 PRESS = 0.0 Etot = 6.8147 EKtot = 5.3801 EPtot = 1.4347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0410 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4757 EAMBER (non-restraint) = -0.0410 ------------------------------------------------------------------------------ NSTEP = 5988 TIME(PS) = 5.988 TEMP(K) = 921.46 PRESS = 0.0 Etot = 6.9323 EKtot = 5.4934 EPtot = 1.4390 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0409 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4799 EAMBER (non-restraint) = -0.0409 ------------------------------------------------------------------------------ NSTEP = 5989 TIME(PS) = 5.989 TEMP(K) = 921.01 PRESS = 0.0 Etot = 6.9343 EKtot = 5.4907 EPtot = 1.4436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0409 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4845 EAMBER (non-restraint) = -0.0409 ------------------------------------------------------------------------------ NSTEP = 5990 TIME(PS) = 5.990 TEMP(K) = 925.05 PRESS = 0.0 Etot = 6.9631 EKtot = 5.5148 EPtot = 1.4484 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0408 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4892 EAMBER (non-restraint) = -0.0408 ------------------------------------------------------------------------------ NSTEP = 5991 TIME(PS) = 5.991 TEMP(K) = 945.43 PRESS = 0.0 Etot = 7.0894 EKtot = 5.6363 EPtot = 1.4531 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0408 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4939 EAMBER (non-restraint) = -0.0408 ------------------------------------------------------------------------------ NSTEP = 5992 TIME(PS) = 5.992 TEMP(K) = 952.80 PRESS = 0.0 Etot = 7.1381 EKtot = 5.6802 EPtot = 1.4579 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0407 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4986 EAMBER (non-restraint) = -0.0407 ------------------------------------------------------------------------------ NSTEP = 5993 TIME(PS) = 5.993 TEMP(K) = 950.06 PRESS = 0.0 Etot = 7.1265 EKtot = 5.6639 EPtot = 1.4627 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5033 EAMBER (non-restraint) = -0.0406 ------------------------------------------------------------------------------ NSTEP = 5994 TIME(PS) = 5.994 TEMP(K) = 966.02 PRESS = 0.0 Etot = 7.2264 EKtot = 5.7590 EPtot = 1.4673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5079 EAMBER (non-restraint) = -0.0406 ------------------------------------------------------------------------------ NSTEP = 5995 TIME(PS) = 5.995 TEMP(K) = 988.93 PRESS = 0.0 Etot = 7.3676 EKtot = 5.8956 EPtot = 1.4721 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0405 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5126 EAMBER (non-restraint) = -0.0405 ------------------------------------------------------------------------------ NSTEP = 5996 TIME(PS) = 5.996 TEMP(K) = 1009.73 PRESS = 0.0 Etot = 7.4963 EKtot = 6.0196 EPtot = 1.4767 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0404 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5172 EAMBER (non-restraint) = -0.0404 ------------------------------------------------------------------------------ NSTEP = 5997 TIME(PS) = 5.997 TEMP(K) = 1018.17 PRESS = 0.0 Etot = 7.5514 EKtot = 6.0699 EPtot = 1.4814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0404 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5218 EAMBER (non-restraint) = -0.0404 ------------------------------------------------------------------------------ NSTEP = 5998 TIME(PS) = 5.998 TEMP(K) = 1006.37 PRESS = 0.0 Etot = 7.4858 EKtot = 5.9996 EPtot = 1.4862 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5265 EAMBER (non-restraint) = -0.0403 ------------------------------------------------------------------------------ NSTEP = 5999 TIME(PS) = 5.999 TEMP(K) = 987.68 PRESS = 0.0 Etot = 7.3791 EKtot = 5.8882 EPtot = 1.4909 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5312 EAMBER (non-restraint) = -0.0403 ------------------------------------------------------------------------------ | RE_POSITION Moving by 2.055566 1.016372 -0.459879 NSTEP = 6000 TIME(PS) = 6.000 TEMP(K) = 983.71 PRESS = 0.0 Etot = 7.3601 EKtot = 5.8645 EPtot = 1.4957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0402 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5359 EAMBER (non-restraint) = -0.0402 ------------------------------------------------------------------------------ NSTEP = 6001 TIME(PS) = 6.001 TEMP(K) = 983.87 PRESS = 0.0 Etot = 8.7270 EKtot = 5.8654 EPtot = 2.8615 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0402 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9017 EAMBER (non-restraint) = -0.0402 ------------------------------------------------------------------------------ NSTEP = 6002 TIME(PS) = 6.002 TEMP(K) = 980.55 PRESS = 0.0 Etot = 8.7103 EKtot = 5.8456 EPtot = 2.8646 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9047 EAMBER (non-restraint) = -0.0401 ------------------------------------------------------------------------------ NSTEP = 6003 TIME(PS) = 6.003 TEMP(K) = 978.09 PRESS = 0.0 Etot = 8.6985 EKtot = 5.8310 EPtot = 2.8676 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9076 EAMBER (non-restraint) = -0.0401 ------------------------------------------------------------------------------ NSTEP = 6004 TIME(PS) = 6.004 TEMP(K) = 968.14 PRESS = 0.0 Etot = 8.6424 EKtot = 5.7716 EPtot = 2.8707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9108 EAMBER (non-restraint) = -0.0400 ------------------------------------------------------------------------------ NSTEP = 6005 TIME(PS) = 6.005 TEMP(K) = 963.33 PRESS = 0.0 Etot = 8.6169 EKtot = 5.7430 EPtot = 2.8740 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9139 EAMBER (non-restraint) = -0.0400 ------------------------------------------------------------------------------ NSTEP = 6006 TIME(PS) = 6.006 TEMP(K) = 960.59 PRESS = 0.0 Etot = 8.6035 EKtot = 5.7266 EPtot = 2.8769 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9168 EAMBER (non-restraint) = -0.0399 ------------------------------------------------------------------------------ NSTEP = 6007 TIME(PS) = 6.007 TEMP(K) = 950.24 PRESS = 0.0 Etot = 8.5450 EKtot = 5.6649 EPtot = 2.8801 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9199 EAMBER (non-restraint) = -0.0399 ------------------------------------------------------------------------------ NSTEP = 6008 TIME(PS) = 6.008 TEMP(K) = 946.27 PRESS = 0.0 Etot = 8.5246 EKtot = 5.6413 EPtot = 2.8833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9231 EAMBER (non-restraint) = -0.0398 ------------------------------------------------------------------------------ NSTEP = 6009 TIME(PS) = 6.009 TEMP(K) = 961.11 PRESS = 0.0 Etot = 8.6163 EKtot = 5.7297 EPtot = 2.8865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9263 EAMBER (non-restraint) = -0.0398 ------------------------------------------------------------------------------ NSTEP = 6010 TIME(PS) = 6.010 TEMP(K) = 954.04 PRESS = 0.0 Etot = 8.5772 EKtot = 5.6876 EPtot = 2.8896 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9293 EAMBER (non-restraint) = -0.0397 ------------------------------------------------------------------------------ NSTEP = 6011 TIME(PS) = 6.011 TEMP(K) = 931.95 PRESS = 0.0 Etot = 8.4484 EKtot = 5.5559 EPtot = 2.8926 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9323 EAMBER (non-restraint) = -0.0397 ------------------------------------------------------------------------------ NSTEP = 6012 TIME(PS) = 6.012 TEMP(K) = 932.48 PRESS = 0.0 Etot = 8.4546 EKtot = 5.5591 EPtot = 2.8955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9352 EAMBER (non-restraint) = -0.0396 ------------------------------------------------------------------------------ NSTEP = 6013 TIME(PS) = 6.013 TEMP(K) = 929.81 PRESS = 0.0 Etot = 8.4415 EKtot = 5.5431 EPtot = 2.8983 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9379 EAMBER (non-restraint) = -0.0396 ------------------------------------------------------------------------------ NSTEP = 6014 TIME(PS) = 6.014 TEMP(K) = 915.25 PRESS = 0.0 Etot = 8.3571 EKtot = 5.4563 EPtot = 2.9008 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9404 EAMBER (non-restraint) = -0.0396 ------------------------------------------------------------------------------ NSTEP = 6015 TIME(PS) = 6.015 TEMP(K) = 909.35 PRESS = 0.0 Etot = 8.3245 EKtot = 5.4212 EPtot = 2.9033 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0395 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9428 EAMBER (non-restraint) = -0.0395 ------------------------------------------------------------------------------ NSTEP = 6016 TIME(PS) = 6.016 TEMP(K) = 929.63 PRESS = 0.0 Etot = 8.4479 EKtot = 5.5420 EPtot = 2.9059 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0395 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9453 EAMBER (non-restraint) = -0.0395 ------------------------------------------------------------------------------ NSTEP = 6017 TIME(PS) = 6.017 TEMP(K) = 953.72 PRESS = 0.0 Etot = 8.5943 EKtot = 5.6857 EPtot = 2.9086 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9480 EAMBER (non-restraint) = -0.0394 ------------------------------------------------------------------------------ NSTEP = 6018 TIME(PS) = 6.018 TEMP(K) = 964.60 PRESS = 0.0 Etot = 8.6619 EKtot = 5.7505 EPtot = 2.9114 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9508 EAMBER (non-restraint) = -0.0394 ------------------------------------------------------------------------------ NSTEP = 6019 TIME(PS) = 6.019 TEMP(K) = 961.34 PRESS = 0.0 Etot = 8.6451 EKtot = 5.7311 EPtot = 2.9139 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0393 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9533 EAMBER (non-restraint) = -0.0393 ------------------------------------------------------------------------------ NSTEP = 6020 TIME(PS) = 6.020 TEMP(K) = 948.90 PRESS = 0.0 Etot = 8.5732 EKtot = 5.6569 EPtot = 2.9162 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0393 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9555 EAMBER (non-restraint) = -0.0393 ------------------------------------------------------------------------------ NSTEP = 6021 TIME(PS) = 6.021 TEMP(K) = 960.69 PRESS = 0.0 Etot = 8.6455 EKtot = 5.7272 EPtot = 2.9183 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0392 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9576 EAMBER (non-restraint) = -0.0392 ------------------------------------------------------------------------------ NSTEP = 6022 TIME(PS) = 6.022 TEMP(K) = 967.55 PRESS = 0.0 Etot = 8.6886 EKtot = 5.7681 EPtot = 2.9205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0392 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9597 EAMBER (non-restraint) = -0.0392 ------------------------------------------------------------------------------ NSTEP = 6023 TIME(PS) = 6.023 TEMP(K) = 949.23 PRESS = 0.0 Etot = 8.5820 EKtot = 5.6589 EPtot = 2.9231 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0392 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9622 EAMBER (non-restraint) = -0.0392 ------------------------------------------------------------------------------ NSTEP = 6024 TIME(PS) = 6.024 TEMP(K) = 909.72 PRESS = 0.0 Etot = 8.3490 EKtot = 5.4234 EPtot = 2.9257 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9648 EAMBER (non-restraint) = -0.0391 ------------------------------------------------------------------------------ NSTEP = 6025 TIME(PS) = 6.025 TEMP(K) = 858.74 PRESS = 0.0 Etot = 8.0479 EKtot = 5.1195 EPtot = 2.9284 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9675 EAMBER (non-restraint) = -0.0391 ------------------------------------------------------------------------------ NSTEP = 6026 TIME(PS) = 6.026 TEMP(K) = 832.11 PRESS = 0.0 Etot = 7.8916 EKtot = 4.9607 EPtot = 2.9309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9700 EAMBER (non-restraint) = -0.0390 ------------------------------------------------------------------------------ NSTEP = 6027 TIME(PS) = 6.027 TEMP(K) = 822.35 PRESS = 0.0 Etot = 7.8359 EKtot = 4.9025 EPtot = 2.9334 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9724 EAMBER (non-restraint) = -0.0390 ------------------------------------------------------------------------------ NSTEP = 6028 TIME(PS) = 6.028 TEMP(K) = 801.38 PRESS = 0.0 Etot = 7.7132 EKtot = 4.7775 EPtot = 2.9357 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0389 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9746 EAMBER (non-restraint) = -0.0389 ------------------------------------------------------------------------------ NSTEP = 6029 TIME(PS) = 6.029 TEMP(K) = 781.64 PRESS = 0.0 Etot = 7.5980 EKtot = 4.6598 EPtot = 2.9382 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0389 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9771 EAMBER (non-restraint) = -0.0389 ------------------------------------------------------------------------------ NSTEP = 6030 TIME(PS) = 6.030 TEMP(K) = 766.01 PRESS = 0.0 Etot = 7.5072 EKtot = 4.5667 EPtot = 2.9406 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0389 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9794 EAMBER (non-restraint) = -0.0389 ------------------------------------------------------------------------------ NSTEP = 6031 TIME(PS) = 6.031 TEMP(K) = 746.39 PRESS = 0.0 Etot = 7.3927 EKtot = 4.4497 EPtot = 2.9430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0388 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9818 EAMBER (non-restraint) = -0.0388 ------------------------------------------------------------------------------ NSTEP = 6032 TIME(PS) = 6.032 TEMP(K) = 716.62 PRESS = 0.0 Etot = 7.2176 EKtot = 4.2722 EPtot = 2.9454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0388 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9842 EAMBER (non-restraint) = -0.0388 ------------------------------------------------------------------------------ NSTEP = 6033 TIME(PS) = 6.033 TEMP(K) = 689.25 PRESS = 0.0 Etot = 7.0567 EKtot = 4.1090 EPtot = 2.9477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0387 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9865 EAMBER (non-restraint) = -0.0387 ------------------------------------------------------------------------------ NSTEP = 6034 TIME(PS) = 6.034 TEMP(K) = 691.10 PRESS = 0.0 Etot = 7.0701 EKtot = 4.1200 EPtot = 2.9501 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0387 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9888 EAMBER (non-restraint) = -0.0387 ------------------------------------------------------------------------------ NSTEP = 6035 TIME(PS) = 6.035 TEMP(K) = 693.68 PRESS = 0.0 Etot = 7.0882 EKtot = 4.1354 EPtot = 2.9528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0387 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9914 EAMBER (non-restraint) = -0.0387 ------------------------------------------------------------------------------ NSTEP = 6036 TIME(PS) = 6.036 TEMP(K) = 678.79 PRESS = 0.0 Etot = 7.0017 EKtot = 4.0467 EPtot = 2.9551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0386 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9937 EAMBER (non-restraint) = -0.0386 ------------------------------------------------------------------------------ NSTEP = 6037 TIME(PS) = 6.037 TEMP(K) = 666.75 PRESS = 0.0 Etot = 6.9321 EKtot = 3.9749 EPtot = 2.9573 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0386 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9959 EAMBER (non-restraint) = -0.0386 ------------------------------------------------------------------------------ NSTEP = 6038 TIME(PS) = 6.038 TEMP(K) = 670.70 PRESS = 0.0 Etot = 6.9580 EKtot = 3.9984 EPtot = 2.9596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0386 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9982 EAMBER (non-restraint) = -0.0386 ------------------------------------------------------------------------------ NSTEP = 6039 TIME(PS) = 6.039 TEMP(K) = 671.02 PRESS = 0.0 Etot = 6.9624 EKtot = 4.0003 EPtot = 2.9621 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0386 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0006 EAMBER (non-restraint) = -0.0386 ------------------------------------------------------------------------------ NSTEP = 6040 TIME(PS) = 6.040 TEMP(K) = 687.86 PRESS = 0.0 Etot = 7.0655 EKtot = 4.1008 EPtot = 2.9647 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0385 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0032 EAMBER (non-restraint) = -0.0385 ------------------------------------------------------------------------------ NSTEP = 6041 TIME(PS) = 6.041 TEMP(K) = 704.67 PRESS = 0.0 Etot = 7.1683 EKtot = 4.2010 EPtot = 2.9673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0385 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0058 EAMBER (non-restraint) = -0.0385 ------------------------------------------------------------------------------ NSTEP = 6042 TIME(PS) = 6.042 TEMP(K) = 686.10 PRESS = 0.0 Etot = 7.0603 EKtot = 4.0902 EPtot = 2.9701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0385 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0085 EAMBER (non-restraint) = -0.0385 ------------------------------------------------------------------------------ NSTEP = 6043 TIME(PS) = 6.043 TEMP(K) = 678.53 PRESS = 0.0 Etot = 7.0180 EKtot = 4.0451 EPtot = 2.9729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0384 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0114 EAMBER (non-restraint) = -0.0384 ------------------------------------------------------------------------------ NSTEP = 6044 TIME(PS) = 6.044 TEMP(K) = 683.84 PRESS = 0.0 Etot = 7.0525 EKtot = 4.0768 EPtot = 2.9757 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0384 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0141 EAMBER (non-restraint) = -0.0384 ------------------------------------------------------------------------------ NSTEP = 6045 TIME(PS) = 6.045 TEMP(K) = 686.91 PRESS = 0.0 Etot = 7.0732 EKtot = 4.0951 EPtot = 2.9782 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0384 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0165 EAMBER (non-restraint) = -0.0384 ------------------------------------------------------------------------------ NSTEP = 6046 TIME(PS) = 6.046 TEMP(K) = 687.69 PRESS = 0.0 Etot = 7.0803 EKtot = 4.0997 EPtot = 2.9806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0383 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0189 EAMBER (non-restraint) = -0.0383 ------------------------------------------------------------------------------ NSTEP = 6047 TIME(PS) = 6.047 TEMP(K) = 703.54 PRESS = 0.0 Etot = 7.1771 EKtot = 4.1942 EPtot = 2.9829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0383 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0212 EAMBER (non-restraint) = -0.0383 ------------------------------------------------------------------------------ NSTEP = 6048 TIME(PS) = 6.048 TEMP(K) = 728.18 PRESS = 0.0 Etot = 7.3265 EKtot = 4.3411 EPtot = 2.9854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0383 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0236 EAMBER (non-restraint) = -0.0383 ------------------------------------------------------------------------------ NSTEP = 6049 TIME(PS) = 6.049 TEMP(K) = 737.63 PRESS = 0.0 Etot = 7.3854 EKtot = 4.3974 EPtot = 2.9879 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0382 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0262 EAMBER (non-restraint) = -0.0382 ------------------------------------------------------------------------------ NSTEP = 6050 TIME(PS) = 6.050 TEMP(K) = 747.65 PRESS = 0.0 Etot = 7.4477 EKtot = 4.4572 EPtot = 2.9905 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0382 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0287 EAMBER (non-restraint) = -0.0382 ------------------------------------------------------------------------------ NSTEP = 6051 TIME(PS) = 6.051 TEMP(K) = 732.67 PRESS = 0.0 Etot = 7.3612 EKtot = 4.3679 EPtot = 2.9933 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0382 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0315 EAMBER (non-restraint) = -0.0382 ------------------------------------------------------------------------------ NSTEP = 6052 TIME(PS) = 6.052 TEMP(K) = 712.55 PRESS = 0.0 Etot = 7.2437 EKtot = 4.2479 EPtot = 2.9958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0339 EAMBER (non-restraint) = -0.0381 ------------------------------------------------------------------------------ NSTEP = 6053 TIME(PS) = 6.053 TEMP(K) = 723.26 PRESS = 0.0 Etot = 7.3103 EKtot = 4.3118 EPtot = 2.9985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0366 EAMBER (non-restraint) = -0.0381 ------------------------------------------------------------------------------ NSTEP = 6054 TIME(PS) = 6.054 TEMP(K) = 731.64 PRESS = 0.0 Etot = 7.3629 EKtot = 4.3617 EPtot = 3.0012 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0380 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0393 EAMBER (non-restraint) = -0.0380 ------------------------------------------------------------------------------ NSTEP = 6055 TIME(PS) = 6.055 TEMP(K) = 742.74 PRESS = 0.0 Etot = 7.4317 EKtot = 4.4279 EPtot = 3.0038 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0380 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0418 EAMBER (non-restraint) = -0.0380 ------------------------------------------------------------------------------ NSTEP = 6056 TIME(PS) = 6.056 TEMP(K) = 746.87 PRESS = 0.0 Etot = 7.4589 EKtot = 4.4525 EPtot = 3.0063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0380 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0443 EAMBER (non-restraint) = -0.0380 ------------------------------------------------------------------------------ NSTEP = 6057 TIME(PS) = 6.057 TEMP(K) = 748.49 PRESS = 0.0 Etot = 7.4709 EKtot = 4.4622 EPtot = 3.0087 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0379 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0466 EAMBER (non-restraint) = -0.0379 ------------------------------------------------------------------------------ NSTEP = 6058 TIME(PS) = 6.058 TEMP(K) = 755.32 PRESS = 0.0 Etot = 7.5137 EKtot = 4.5029 EPtot = 3.0108 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0379 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0487 EAMBER (non-restraint) = -0.0379 ------------------------------------------------------------------------------ NSTEP = 6059 TIME(PS) = 6.059 TEMP(K) = 750.09 PRESS = 0.0 Etot = 7.4846 EKtot = 4.4717 EPtot = 3.0129 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0379 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0507 EAMBER (non-restraint) = -0.0379 ------------------------------------------------------------------------------ NSTEP = 6060 TIME(PS) = 6.060 TEMP(K) = 746.18 PRESS = 0.0 Etot = 7.4635 EKtot = 4.4484 EPtot = 3.0151 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0378 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0529 EAMBER (non-restraint) = -0.0378 ------------------------------------------------------------------------------ NSTEP = 6061 TIME(PS) = 6.061 TEMP(K) = 741.54 PRESS = 0.0 Etot = 7.4379 EKtot = 4.4208 EPtot = 3.0172 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0378 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0550 EAMBER (non-restraint) = -0.0378 ------------------------------------------------------------------------------ NSTEP = 6062 TIME(PS) = 6.062 TEMP(K) = 734.37 PRESS = 0.0 Etot = 7.3968 EKtot = 4.3780 EPtot = 3.0188 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0378 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0566 EAMBER (non-restraint) = -0.0378 ------------------------------------------------------------------------------ NSTEP = 6063 TIME(PS) = 6.063 TEMP(K) = 728.33 PRESS = 0.0 Etot = 7.3626 EKtot = 4.3420 EPtot = 3.0206 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0583 EAMBER (non-restraint) = -0.0377 ------------------------------------------------------------------------------ NSTEP = 6064 TIME(PS) = 6.064 TEMP(K) = 733.81 PRESS = 0.0 Etot = 7.3968 EKtot = 4.3747 EPtot = 3.0221 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0598 EAMBER (non-restraint) = -0.0377 ------------------------------------------------------------------------------ NSTEP = 6065 TIME(PS) = 6.065 TEMP(K) = 737.68 PRESS = 0.0 Etot = 7.4216 EKtot = 4.3977 EPtot = 3.0239 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0615 EAMBER (non-restraint) = -0.0377 ------------------------------------------------------------------------------ NSTEP = 6066 TIME(PS) = 6.066 TEMP(K) = 733.17 PRESS = 0.0 Etot = 7.3962 EKtot = 4.3708 EPtot = 3.0253 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0376 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0630 EAMBER (non-restraint) = -0.0376 ------------------------------------------------------------------------------ NSTEP = 6067 TIME(PS) = 6.067 TEMP(K) = 738.45 PRESS = 0.0 Etot = 7.4293 EKtot = 4.4023 EPtot = 3.0269 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0376 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0645 EAMBER (non-restraint) = -0.0376 ------------------------------------------------------------------------------ NSTEP = 6068 TIME(PS) = 6.068 TEMP(K) = 738.41 PRESS = 0.0 Etot = 7.4306 EKtot = 4.4021 EPtot = 3.0285 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0376 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0661 EAMBER (non-restraint) = -0.0376 ------------------------------------------------------------------------------ NSTEP = 6069 TIME(PS) = 6.069 TEMP(K) = 730.03 PRESS = 0.0 Etot = 7.3822 EKtot = 4.3521 EPtot = 3.0301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0676 EAMBER (non-restraint) = -0.0375 ------------------------------------------------------------------------------ NSTEP = 6070 TIME(PS) = 6.070 TEMP(K) = 730.48 PRESS = 0.0 Etot = 7.3865 EKtot = 4.3548 EPtot = 3.0316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0691 EAMBER (non-restraint) = -0.0375 ------------------------------------------------------------------------------ NSTEP = 6071 TIME(PS) = 6.071 TEMP(K) = 739.92 PRESS = 0.0 Etot = 7.4442 EKtot = 4.4111 EPtot = 3.0331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0706 EAMBER (non-restraint) = -0.0375 ------------------------------------------------------------------------------ NSTEP = 6072 TIME(PS) = 6.072 TEMP(K) = 760.63 PRESS = 0.0 Etot = 7.5692 EKtot = 4.5345 EPtot = 3.0347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0374 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0721 EAMBER (non-restraint) = -0.0374 ------------------------------------------------------------------------------ NSTEP = 6073 TIME(PS) = 6.073 TEMP(K) = 789.69 PRESS = 0.0 Etot = 7.7440 EKtot = 4.7078 EPtot = 3.0362 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0374 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0736 EAMBER (non-restraint) = -0.0374 ------------------------------------------------------------------------------ NSTEP = 6074 TIME(PS) = 6.074 TEMP(K) = 800.67 PRESS = 0.0 Etot = 7.8113 EKtot = 4.7733 EPtot = 3.0380 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0754 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6075 TIME(PS) = 6.075 TEMP(K) = 806.09 PRESS = 0.0 Etot = 7.8457 EKtot = 4.8056 EPtot = 3.0401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0774 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6076 TIME(PS) = 6.076 TEMP(K) = 805.89 PRESS = 0.0 Etot = 7.8464 EKtot = 4.8044 EPtot = 3.0421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0793 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6077 TIME(PS) = 6.077 TEMP(K) = 819.56 PRESS = 0.0 Etot = 7.9301 EKtot = 4.8859 EPtot = 3.0442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0814 EAMBER (non-restraint) = -0.0372 ------------------------------------------------------------------------------ NSTEP = 6078 TIME(PS) = 6.078 TEMP(K) = 846.94 PRESS = 0.0 Etot = 8.0958 EKtot = 5.0491 EPtot = 3.0467 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0839 EAMBER (non-restraint) = -0.0372 ------------------------------------------------------------------------------ NSTEP = 6079 TIME(PS) = 6.079 TEMP(K) = 845.61 PRESS = 0.0 Etot = 8.0904 EKtot = 5.0412 EPtot = 3.0493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0864 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6080 TIME(PS) = 6.080 TEMP(K) = 824.38 PRESS = 0.0 Etot = 7.9663 EKtot = 4.9146 EPtot = 3.0517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0888 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6081 TIME(PS) = 6.081 TEMP(K) = 816.46 PRESS = 0.0 Etot = 7.9216 EKtot = 4.8674 EPtot = 3.0542 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0913 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6082 TIME(PS) = 6.082 TEMP(K) = 823.66 PRESS = 0.0 Etot = 7.9671 EKtot = 4.9103 EPtot = 3.0568 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0938 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6083 TIME(PS) = 6.083 TEMP(K) = 823.15 PRESS = 0.0 Etot = 7.9664 EKtot = 4.9073 EPtot = 3.0592 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0961 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6084 TIME(PS) = 6.084 TEMP(K) = 820.49 PRESS = 0.0 Etot = 7.9525 EKtot = 4.8914 EPtot = 3.0610 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0979 EAMBER (non-restraint) = -0.0369 ------------------------------------------------------------------------------ NSTEP = 6085 TIME(PS) = 6.085 TEMP(K) = 821.26 PRESS = 0.0 Etot = 7.9588 EKtot = 4.8960 EPtot = 3.0628 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0997 EAMBER (non-restraint) = -0.0369 ------------------------------------------------------------------------------ NSTEP = 6086 TIME(PS) = 6.086 TEMP(K) = 825.32 PRESS = 0.0 Etot = 7.9848 EKtot = 4.9202 EPtot = 3.0646 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1014 EAMBER (non-restraint) = -0.0368 ------------------------------------------------------------------------------ NSTEP = 6087 TIME(PS) = 6.087 TEMP(K) = 821.37 PRESS = 0.0 Etot = 7.9632 EKtot = 4.8966 EPtot = 3.0666 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1034 EAMBER (non-restraint) = -0.0368 ------------------------------------------------------------------------------ NSTEP = 6088 TIME(PS) = 6.088 TEMP(K) = 824.61 PRESS = 0.0 Etot = 7.9843 EKtot = 4.9160 EPtot = 3.0683 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1051 EAMBER (non-restraint) = -0.0368 ------------------------------------------------------------------------------ NSTEP = 6089 TIME(PS) = 6.089 TEMP(K) = 813.36 PRESS = 0.0 Etot = 7.9188 EKtot = 4.8489 EPtot = 3.0699 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1066 EAMBER (non-restraint) = -0.0367 ------------------------------------------------------------------------------ NSTEP = 6090 TIME(PS) = 6.090 TEMP(K) = 782.32 PRESS = 0.0 Etot = 7.7349 EKtot = 4.6638 EPtot = 3.0710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1077 EAMBER (non-restraint) = -0.0367 ------------------------------------------------------------------------------ NSTEP = 6091 TIME(PS) = 6.091 TEMP(K) = 765.89 PRESS = 0.0 Etot = 7.6378 EKtot = 4.5659 EPtot = 3.0719 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1085 EAMBER (non-restraint) = -0.0367 ------------------------------------------------------------------------------ NSTEP = 6092 TIME(PS) = 6.092 TEMP(K) = 773.86 PRESS = 0.0 Etot = 7.6861 EKtot = 4.6134 EPtot = 3.0726 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1093 EAMBER (non-restraint) = -0.0366 ------------------------------------------------------------------------------ NSTEP = 6093 TIME(PS) = 6.093 TEMP(K) = 781.62 PRESS = 0.0 Etot = 7.7332 EKtot = 4.6597 EPtot = 3.0735 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1101 EAMBER (non-restraint) = -0.0366 ------------------------------------------------------------------------------ NSTEP = 6094 TIME(PS) = 6.094 TEMP(K) = 770.74 PRESS = 0.0 Etot = 7.6694 EKtot = 4.5948 EPtot = 3.0746 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1111 EAMBER (non-restraint) = -0.0366 ------------------------------------------------------------------------------ NSTEP = 6095 TIME(PS) = 6.095 TEMP(K) = 772.27 PRESS = 0.0 Etot = 7.6792 EKtot = 4.6040 EPtot = 3.0753 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0365 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1118 EAMBER (non-restraint) = -0.0365 ------------------------------------------------------------------------------ NSTEP = 6096 TIME(PS) = 6.096 TEMP(K) = 777.99 PRESS = 0.0 Etot = 7.7141 EKtot = 4.6380 EPtot = 3.0761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0365 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1126 EAMBER (non-restraint) = -0.0365 ------------------------------------------------------------------------------ NSTEP = 6097 TIME(PS) = 6.097 TEMP(K) = 786.02 PRESS = 0.0 Etot = 7.7632 EKtot = 4.6859 EPtot = 3.0773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0365 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1137 EAMBER (non-restraint) = -0.0365 ------------------------------------------------------------------------------ NSTEP = 6098 TIME(PS) = 6.098 TEMP(K) = 819.98 PRESS = 0.0 Etot = 7.9667 EKtot = 4.8884 EPtot = 3.0784 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0364 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1148 EAMBER (non-restraint) = -0.0364 ------------------------------------------------------------------------------ NSTEP = 6099 TIME(PS) = 6.099 TEMP(K) = 819.14 PRESS = 0.0 Etot = 7.9626 EKtot = 4.8834 EPtot = 3.0792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0364 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1156 EAMBER (non-restraint) = -0.0364 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 6.100 TEMP(K) = 799.86 PRESS = 0.0 Etot = 7.8484 EKtot = 4.7684 EPtot = 3.0800 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0363 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1163 EAMBER (non-restraint) = -0.0363 ------------------------------------------------------------------------------ NSTEP = 6101 TIME(PS) = 6.101 TEMP(K) = 801.35 PRESS = 0.0 Etot = 7.8584 EKtot = 4.7773 EPtot = 3.0811 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0363 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1174 EAMBER (non-restraint) = -0.0363 ------------------------------------------------------------------------------ NSTEP = 6102 TIME(PS) = 6.102 TEMP(K) = 797.40 PRESS = 0.0 Etot = 7.8360 EKtot = 4.7538 EPtot = 3.0822 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0363 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1185 EAMBER (non-restraint) = -0.0363 ------------------------------------------------------------------------------ NSTEP = 6103 TIME(PS) = 6.103 TEMP(K) = 801.56 PRESS = 0.0 Etot = 7.8618 EKtot = 4.7786 EPtot = 3.0832 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1194 EAMBER (non-restraint) = -0.0362 ------------------------------------------------------------------------------ NSTEP = 6104 TIME(PS) = 6.104 TEMP(K) = 802.30 PRESS = 0.0 Etot = 7.8671 EKtot = 4.7830 EPtot = 3.0841 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1203 EAMBER (non-restraint) = -0.0362 ------------------------------------------------------------------------------ NSTEP = 6105 TIME(PS) = 6.105 TEMP(K) = 774.00 PRESS = 0.0 Etot = 7.6992 EKtot = 4.6143 EPtot = 3.0849 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1211 EAMBER (non-restraint) = -0.0362 ------------------------------------------------------------------------------ NSTEP = 6106 TIME(PS) = 6.106 TEMP(K) = 754.37 PRESS = 0.0 Etot = 7.5829 EKtot = 4.4972 EPtot = 3.0857 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1218 EAMBER (non-restraint) = -0.0361 ------------------------------------------------------------------------------ NSTEP = 6107 TIME(PS) = 6.107 TEMP(K) = 756.85 PRESS = 0.0 Etot = 7.5985 EKtot = 4.5120 EPtot = 3.0865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1226 EAMBER (non-restraint) = -0.0361 ------------------------------------------------------------------------------ NSTEP = 6108 TIME(PS) = 6.108 TEMP(K) = 771.28 PRESS = 0.0 Etot = 7.6850 EKtot = 4.5980 EPtot = 3.0870 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1230 EAMBER (non-restraint) = -0.0361 ------------------------------------------------------------------------------ NSTEP = 6109 TIME(PS) = 6.109 TEMP(K) = 802.42 PRESS = 0.0 Etot = 7.8712 EKtot = 4.7837 EPtot = 3.0876 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1236 EAMBER (non-restraint) = -0.0361 ------------------------------------------------------------------------------ NSTEP = 6110 TIME(PS) = 6.110 TEMP(K) = 837.94 PRESS = 0.0 Etot = 8.0836 EKtot = 4.9954 EPtot = 3.0882 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1242 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6111 TIME(PS) = 6.111 TEMP(K) = 859.61 PRESS = 0.0 Etot = 8.2137 EKtot = 5.1246 EPtot = 3.0891 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1251 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6112 TIME(PS) = 6.112 TEMP(K) = 862.04 PRESS = 0.0 Etot = 8.2289 EKtot = 5.1391 EPtot = 3.0898 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1258 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6113 TIME(PS) = 6.113 TEMP(K) = 869.34 PRESS = 0.0 Etot = 8.2733 EKtot = 5.1827 EPtot = 3.0906 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1265 EAMBER (non-restraint) = -0.0359 ------------------------------------------------------------------------------ NSTEP = 6114 TIME(PS) = 6.114 TEMP(K) = 879.48 PRESS = 0.0 Etot = 8.3346 EKtot = 5.2431 EPtot = 3.0916 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1275 EAMBER (non-restraint) = -0.0359 ------------------------------------------------------------------------------ NSTEP = 6115 TIME(PS) = 6.115 TEMP(K) = 867.70 PRESS = 0.0 Etot = 8.2654 EKtot = 5.1729 EPtot = 3.0925 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1284 EAMBER (non-restraint) = -0.0359 ------------------------------------------------------------------------------ NSTEP = 6116 TIME(PS) = 6.116 TEMP(K) = 850.58 PRESS = 0.0 Etot = 8.1644 EKtot = 5.0708 EPtot = 3.0936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1295 EAMBER (non-restraint) = -0.0358 ------------------------------------------------------------------------------ NSTEP = 6117 TIME(PS) = 6.117 TEMP(K) = 861.08 PRESS = 0.0 Etot = 8.2282 EKtot = 5.1334 EPtot = 3.0948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1306 EAMBER (non-restraint) = -0.0358 ------------------------------------------------------------------------------ NSTEP = 6118 TIME(PS) = 6.118 TEMP(K) = 890.98 PRESS = 0.0 Etot = 8.4080 EKtot = 5.3117 EPtot = 3.0963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1321 EAMBER (non-restraint) = -0.0358 ------------------------------------------------------------------------------ NSTEP = 6119 TIME(PS) = 6.119 TEMP(K) = 920.33 PRESS = 0.0 Etot = 8.5844 EKtot = 5.4866 EPtot = 3.0978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1335 EAMBER (non-restraint) = -0.0357 ------------------------------------------------------------------------------ NSTEP = 6120 TIME(PS) = 6.120 TEMP(K) = 935.57 PRESS = 0.0 Etot = 8.6767 EKtot = 5.5774 EPtot = 3.0993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1350 EAMBER (non-restraint) = -0.0357 ------------------------------------------------------------------------------ NSTEP = 6121 TIME(PS) = 6.121 TEMP(K) = 951.34 PRESS = 0.0 Etot = 8.7722 EKtot = 5.6715 EPtot = 3.1008 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1364 EAMBER (non-restraint) = -0.0357 ------------------------------------------------------------------------------ NSTEP = 6122 TIME(PS) = 6.122 TEMP(K) = 959.61 PRESS = 0.0 Etot = 8.8227 EKtot = 5.7208 EPtot = 3.1019 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0356 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1375 EAMBER (non-restraint) = -0.0356 ------------------------------------------------------------------------------ NSTEP = 6123 TIME(PS) = 6.123 TEMP(K) = 951.29 PRESS = 0.0 Etot = 8.7741 EKtot = 5.6712 EPtot = 3.1030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0356 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1385 EAMBER (non-restraint) = -0.0356 ------------------------------------------------------------------------------ NSTEP = 6124 TIME(PS) = 6.124 TEMP(K) = 966.32 PRESS = 0.0 Etot = 8.8648 EKtot = 5.7608 EPtot = 3.1040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0356 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1396 EAMBER (non-restraint) = -0.0356 ------------------------------------------------------------------------------ NSTEP = 6125 TIME(PS) = 6.125 TEMP(K) = 981.43 PRESS = 0.0 Etot = 8.9560 EKtot = 5.8509 EPtot = 3.1051 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1407 EAMBER (non-restraint) = -0.0355 ------------------------------------------------------------------------------ NSTEP = 6126 TIME(PS) = 6.126 TEMP(K) = 970.85 PRESS = 0.0 Etot = 8.8941 EKtot = 5.7878 EPtot = 3.1063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1418 EAMBER (non-restraint) = -0.0355 ------------------------------------------------------------------------------ NSTEP = 6127 TIME(PS) = 6.127 TEMP(K) = 963.01 PRESS = 0.0 Etot = 8.8485 EKtot = 5.7411 EPtot = 3.1074 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1429 EAMBER (non-restraint) = -0.0355 ------------------------------------------------------------------------------ NSTEP = 6128 TIME(PS) = 6.128 TEMP(K) = 984.18 PRESS = 0.0 Etot = 8.9756 EKtot = 5.8673 EPtot = 3.1084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1438 EAMBER (non-restraint) = -0.0354 ------------------------------------------------------------------------------ NSTEP = 6129 TIME(PS) = 6.129 TEMP(K) = 1006.06 PRESS = 0.0 Etot = 9.1071 EKtot = 5.9977 EPtot = 3.1094 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1448 EAMBER (non-restraint) = -0.0354 ------------------------------------------------------------------------------ NSTEP = 6130 TIME(PS) = 6.130 TEMP(K) = 1007.29 PRESS = 0.0 Etot = 9.1156 EKtot = 6.0051 EPtot = 3.1106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1459 EAMBER (non-restraint) = -0.0354 ------------------------------------------------------------------------------ NSTEP = 6131 TIME(PS) = 6.131 TEMP(K) = 1017.89 PRESS = 0.0 Etot = 9.1801 EKtot = 6.0682 EPtot = 3.1118 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1472 EAMBER (non-restraint) = -0.0353 ------------------------------------------------------------------------------ NSTEP = 6132 TIME(PS) = 6.132 TEMP(K) = 1041.98 PRESS = 0.0 Etot = 9.3251 EKtot = 6.2118 EPtot = 3.1133 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1486 EAMBER (non-restraint) = -0.0353 ------------------------------------------------------------------------------ NSTEP = 6133 TIME(PS) = 6.133 TEMP(K) = 1048.06 PRESS = 0.0 Etot = 9.3627 EKtot = 6.2481 EPtot = 3.1145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1498 EAMBER (non-restraint) = -0.0353 ------------------------------------------------------------------------------ NSTEP = 6134 TIME(PS) = 6.134 TEMP(K) = 1033.36 PRESS = 0.0 Etot = 9.2759 EKtot = 6.1605 EPtot = 3.1154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1507 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6135 TIME(PS) = 6.135 TEMP(K) = 1039.30 PRESS = 0.0 Etot = 9.3119 EKtot = 6.1959 EPtot = 3.1160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1512 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6136 TIME(PS) = 6.136 TEMP(K) = 1057.79 PRESS = 0.0 Etot = 9.4230 EKtot = 6.3061 EPtot = 3.1170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1521 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6137 TIME(PS) = 6.137 TEMP(K) = 1062.44 PRESS = 0.0 Etot = 9.4516 EKtot = 6.3338 EPtot = 3.1178 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1530 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6138 TIME(PS) = 6.138 TEMP(K) = 1057.20 PRESS = 0.0 Etot = 9.4211 EKtot = 6.3026 EPtot = 3.1185 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1537 EAMBER (non-restraint) = -0.0351 ------------------------------------------------------------------------------ NSTEP = 6139 TIME(PS) = 6.139 TEMP(K) = 1060.68 PRESS = 0.0 Etot = 9.4428 EKtot = 6.3234 EPtot = 3.1194 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1545 EAMBER (non-restraint) = -0.0351 ------------------------------------------------------------------------------ NSTEP = 6140 TIME(PS) = 6.140 TEMP(K) = 1079.82 PRESS = 0.0 Etot = 9.5579 EKtot = 6.4374 EPtot = 3.1204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1555 EAMBER (non-restraint) = -0.0351 ------------------------------------------------------------------------------ NSTEP = 6141 TIME(PS) = 6.141 TEMP(K) = 1092.54 PRESS = 0.0 Etot = 9.6349 EKtot = 6.5132 EPtot = 3.1216 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1567 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6142 TIME(PS) = 6.142 TEMP(K) = 1088.44 PRESS = 0.0 Etot = 9.6114 EKtot = 6.4888 EPtot = 3.1226 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1576 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6143 TIME(PS) = 6.143 TEMP(K) = 1080.38 PRESS = 0.0 Etot = 9.5642 EKtot = 6.4407 EPtot = 3.1234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1584 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6144 TIME(PS) = 6.144 TEMP(K) = 1065.88 PRESS = 0.0 Etot = 9.4785 EKtot = 6.3543 EPtot = 3.1242 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1592 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6145 TIME(PS) = 6.145 TEMP(K) = 1053.58 PRESS = 0.0 Etot = 9.4061 EKtot = 6.2810 EPtot = 3.1251 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1600 EAMBER (non-restraint) = -0.0349 ------------------------------------------------------------------------------ NSTEP = 6146 TIME(PS) = 6.146 TEMP(K) = 1064.15 PRESS = 0.0 Etot = 9.4700 EKtot = 6.3440 EPtot = 3.1259 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1608 EAMBER (non-restraint) = -0.0349 ------------------------------------------------------------------------------ NSTEP = 6147 TIME(PS) = 6.147 TEMP(K) = 1085.73 PRESS = 0.0 Etot = 9.5996 EKtot = 6.4727 EPtot = 3.1269 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1618 EAMBER (non-restraint) = -0.0349 ------------------------------------------------------------------------------ NSTEP = 6148 TIME(PS) = 6.148 TEMP(K) = 1093.11 PRESS = 0.0 Etot = 9.6444 EKtot = 6.5167 EPtot = 3.1278 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1626 EAMBER (non-restraint) = -0.0349 ------------------------------------------------------------------------------ NSTEP = 6149 TIME(PS) = 6.149 TEMP(K) = 1103.64 PRESS = 0.0 Etot = 9.7081 EKtot = 6.5794 EPtot = 3.1286 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1635 EAMBER (non-restraint) = -0.0348 ------------------------------------------------------------------------------ NSTEP = 6150 TIME(PS) = 6.150 TEMP(K) = 1114.36 PRESS = 0.0 Etot = 9.7728 EKtot = 6.6433 EPtot = 3.1295 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1643 EAMBER (non-restraint) = -0.0348 ------------------------------------------------------------------------------ NSTEP = 6151 TIME(PS) = 6.151 TEMP(K) = 1082.45 PRESS = 0.0 Etot = 9.5833 EKtot = 6.4531 EPtot = 3.1302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1650 EAMBER (non-restraint) = -0.0348 ------------------------------------------------------------------------------ NSTEP = 6152 TIME(PS) = 6.152 TEMP(K) = 1046.83 PRESS = 0.0 Etot = 9.3718 EKtot = 6.2408 EPtot = 3.1310 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1658 EAMBER (non-restraint) = -0.0348 ------------------------------------------------------------------------------ NSTEP = 6153 TIME(PS) = 6.153 TEMP(K) = 1045.45 PRESS = 0.0 Etot = 9.3646 EKtot = 6.2326 EPtot = 3.1320 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1668 EAMBER (non-restraint) = -0.0347 ------------------------------------------------------------------------------ NSTEP = 6154 TIME(PS) = 6.154 TEMP(K) = 1032.71 PRESS = 0.0 Etot = 9.2895 EKtot = 6.1566 EPtot = 3.1329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1677 EAMBER (non-restraint) = -0.0347 ------------------------------------------------------------------------------ NSTEP = 6155 TIME(PS) = 6.155 TEMP(K) = 1011.28 PRESS = 0.0 Etot = 9.1625 EKtot = 6.0288 EPtot = 3.1337 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1684 EAMBER (non-restraint) = -0.0347 ------------------------------------------------------------------------------ NSTEP = 6156 TIME(PS) = 6.156 TEMP(K) = 1007.68 PRESS = 0.0 Etot = 9.1420 EKtot = 6.0073 EPtot = 3.1347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1693 EAMBER (non-restraint) = -0.0347 ------------------------------------------------------------------------------ NSTEP = 6157 TIME(PS) = 6.157 TEMP(K) = 1018.06 PRESS = 0.0 Etot = 9.2048 EKtot = 6.0692 EPtot = 3.1356 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0346 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1702 EAMBER (non-restraint) = -0.0346 ------------------------------------------------------------------------------ NSTEP = 6158 TIME(PS) = 6.158 TEMP(K) = 1012.71 PRESS = 0.0 Etot = 9.1739 EKtot = 6.0374 EPtot = 3.1365 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0346 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1711 EAMBER (non-restraint) = -0.0346 ------------------------------------------------------------------------------ NSTEP = 6159 TIME(PS) = 6.159 TEMP(K) = 996.14 PRESS = 0.0 Etot = 9.0760 EKtot = 5.9386 EPtot = 3.1374 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0346 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1720 EAMBER (non-restraint) = -0.0346 ------------------------------------------------------------------------------ NSTEP = 6160 TIME(PS) = 6.160 TEMP(K) = 986.59 PRESS = 0.0 Etot = 9.0200 EKtot = 5.8816 EPtot = 3.1383 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1729 EAMBER (non-restraint) = -0.0345 ------------------------------------------------------------------------------ NSTEP = 6161 TIME(PS) = 6.161 TEMP(K) = 958.49 PRESS = 0.0 Etot = 8.8533 EKtot = 5.7141 EPtot = 3.1393 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1738 EAMBER (non-restraint) = -0.0345 ------------------------------------------------------------------------------ NSTEP = 6162 TIME(PS) = 6.162 TEMP(K) = 940.87 PRESS = 0.0 Etot = 8.7492 EKtot = 5.6091 EPtot = 3.1402 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1747 EAMBER (non-restraint) = -0.0345 ------------------------------------------------------------------------------ NSTEP = 6163 TIME(PS) = 6.163 TEMP(K) = 945.59 PRESS = 0.0 Etot = 8.7782 EKtot = 5.6372 EPtot = 3.1410 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1755 EAMBER (non-restraint) = -0.0345 ------------------------------------------------------------------------------ NSTEP = 6164 TIME(PS) = 6.164 TEMP(K) = 951.60 PRESS = 0.0 Etot = 8.8149 EKtot = 5.6731 EPtot = 3.1418 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1763 EAMBER (non-restraint) = -0.0345 ------------------------------------------------------------------------------ NSTEP = 6165 TIME(PS) = 6.165 TEMP(K) = 949.32 PRESS = 0.0 Etot = 8.8018 EKtot = 5.6594 EPtot = 3.1424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1768 EAMBER (non-restraint) = -0.0344 ------------------------------------------------------------------------------ NSTEP = 6166 TIME(PS) = 6.166 TEMP(K) = 961.36 PRESS = 0.0 Etot = 8.8742 EKtot = 5.7312 EPtot = 3.1430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1774 EAMBER (non-restraint) = -0.0344 ------------------------------------------------------------------------------ NSTEP = 6167 TIME(PS) = 6.167 TEMP(K) = 980.90 PRESS = 0.0 Etot = 8.9915 EKtot = 5.8477 EPtot = 3.1438 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1782 EAMBER (non-restraint) = -0.0344 ------------------------------------------------------------------------------ NSTEP = 6168 TIME(PS) = 6.168 TEMP(K) = 982.08 PRESS = 0.0 Etot = 8.9994 EKtot = 5.8548 EPtot = 3.1447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1790 EAMBER (non-restraint) = -0.0344 ------------------------------------------------------------------------------ NSTEP = 6169 TIME(PS) = 6.169 TEMP(K) = 972.00 PRESS = 0.0 Etot = 8.9405 EKtot = 5.7946 EPtot = 3.1458 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0343 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1802 EAMBER (non-restraint) = -0.0343 ------------------------------------------------------------------------------ NSTEP = 6170 TIME(PS) = 6.170 TEMP(K) = 945.99 PRESS = 0.0 Etot = 8.7866 EKtot = 5.6396 EPtot = 3.1470 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0343 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1813 EAMBER (non-restraint) = -0.0343 ------------------------------------------------------------------------------ NSTEP = 6171 TIME(PS) = 6.171 TEMP(K) = 931.62 PRESS = 0.0 Etot = 8.7019 EKtot = 5.5539 EPtot = 3.1480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0343 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1822 EAMBER (non-restraint) = -0.0343 ------------------------------------------------------------------------------ NSTEP = 6172 TIME(PS) = 6.172 TEMP(K) = 927.52 PRESS = 0.0 Etot = 8.6784 EKtot = 5.5295 EPtot = 3.1489 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0343 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1832 EAMBER (non-restraint) = -0.0343 ------------------------------------------------------------------------------ NSTEP = 6173 TIME(PS) = 6.173 TEMP(K) = 924.30 PRESS = 0.0 Etot = 8.6599 EKtot = 5.5103 EPtot = 3.1496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1839 EAMBER (non-restraint) = -0.0342 ------------------------------------------------------------------------------ NSTEP = 6174 TIME(PS) = 6.174 TEMP(K) = 927.71 PRESS = 0.0 Etot = 8.6809 EKtot = 5.5306 EPtot = 3.1503 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1845 EAMBER (non-restraint) = -0.0342 ------------------------------------------------------------------------------ NSTEP = 6175 TIME(PS) = 6.175 TEMP(K) = 923.62 PRESS = 0.0 Etot = 8.6572 EKtot = 5.5062 EPtot = 3.1510 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1852 EAMBER (non-restraint) = -0.0342 ------------------------------------------------------------------------------ NSTEP = 6176 TIME(PS) = 6.176 TEMP(K) = 914.28 PRESS = 0.0 Etot = 8.6019 EKtot = 5.4506 EPtot = 3.1513 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1855 EAMBER (non-restraint) = -0.0342 ------------------------------------------------------------------------------ NSTEP = 6177 TIME(PS) = 6.177 TEMP(K) = 936.17 PRESS = 0.0 Etot = 8.7327 EKtot = 5.5810 EPtot = 3.1516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1858 EAMBER (non-restraint) = -0.0342 ------------------------------------------------------------------------------ NSTEP = 6178 TIME(PS) = 6.178 TEMP(K) = 957.58 PRESS = 0.0 Etot = 8.8609 EKtot = 5.7087 EPtot = 3.1522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1863 EAMBER (non-restraint) = -0.0342 ------------------------------------------------------------------------------ NSTEP = 6179 TIME(PS) = 6.179 TEMP(K) = 975.99 PRESS = 0.0 Etot = 8.9712 EKtot = 5.8184 EPtot = 3.1528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1869 EAMBER (non-restraint) = -0.0341 ------------------------------------------------------------------------------ NSTEP = 6180 TIME(PS) = 6.180 TEMP(K) = 989.84 PRESS = 0.0 Etot = 9.0541 EKtot = 5.9010 EPtot = 3.1531 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1872 EAMBER (non-restraint) = -0.0341 ------------------------------------------------------------------------------ NSTEP = 6181 TIME(PS) = 6.181 TEMP(K) = 941.44 PRESS = 0.0 Etot = 8.7659 EKtot = 5.6125 EPtot = 3.1534 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1875 EAMBER (non-restraint) = -0.0341 ------------------------------------------------------------------------------ NSTEP = 6182 TIME(PS) = 6.182 TEMP(K) = 903.99 PRESS = 0.0 Etot = 8.5429 EKtot = 5.3892 EPtot = 3.1537 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1878 EAMBER (non-restraint) = -0.0341 ------------------------------------------------------------------------------ NSTEP = 6183 TIME(PS) = 6.183 TEMP(K) = 905.73 PRESS = 0.0 Etot = 8.5537 EKtot = 5.3996 EPtot = 3.1541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1882 EAMBER (non-restraint) = -0.0341 ------------------------------------------------------------------------------ NSTEP = 6184 TIME(PS) = 6.184 TEMP(K) = 901.20 PRESS = 0.0 Etot = 8.5270 EKtot = 5.3725 EPtot = 3.1545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1885 EAMBER (non-restraint) = -0.0341 ------------------------------------------------------------------------------ NSTEP = 6185 TIME(PS) = 6.185 TEMP(K) = 911.88 PRESS = 0.0 Etot = 8.5910 EKtot = 5.4363 EPtot = 3.1547 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1888 EAMBER (non-restraint) = -0.0340 ------------------------------------------------------------------------------ NSTEP = 6186 TIME(PS) = 6.186 TEMP(K) = 928.33 PRESS = 0.0 Etot = 8.6894 EKtot = 5.5343 EPtot = 3.1551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1891 EAMBER (non-restraint) = -0.0340 ------------------------------------------------------------------------------ NSTEP = 6187 TIME(PS) = 6.187 TEMP(K) = 932.18 PRESS = 0.0 Etot = 8.7125 EKtot = 5.5573 EPtot = 3.1553 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1893 EAMBER (non-restraint) = -0.0340 ------------------------------------------------------------------------------ NSTEP = 6188 TIME(PS) = 6.188 TEMP(K) = 932.96 PRESS = 0.0 Etot = 8.7171 EKtot = 5.5619 EPtot = 3.1552 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1892 EAMBER (non-restraint) = -0.0340 ------------------------------------------------------------------------------ NSTEP = 6189 TIME(PS) = 6.189 TEMP(K) = 922.34 PRESS = 0.0 Etot = 8.6535 EKtot = 5.4986 EPtot = 3.1549 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1889 EAMBER (non-restraint) = -0.0340 ------------------------------------------------------------------------------ NSTEP = 6190 TIME(PS) = 6.190 TEMP(K) = 909.87 PRESS = 0.0 Etot = 8.5786 EKtot = 5.4243 EPtot = 3.1544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1883 EAMBER (non-restraint) = -0.0340 ------------------------------------------------------------------------------ NSTEP = 6191 TIME(PS) = 6.191 TEMP(K) = 927.08 PRESS = 0.0 Etot = 8.6809 EKtot = 5.5269 EPtot = 3.1540 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1880 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6192 TIME(PS) = 6.192 TEMP(K) = 947.32 PRESS = 0.0 Etot = 8.8016 EKtot = 5.6475 EPtot = 3.1541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1880 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6193 TIME(PS) = 6.193 TEMP(K) = 941.61 PRESS = 0.0 Etot = 8.7678 EKtot = 5.6135 EPtot = 3.1543 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1883 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6194 TIME(PS) = 6.194 TEMP(K) = 925.63 PRESS = 0.0 Etot = 8.6729 EKtot = 5.5182 EPtot = 3.1546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1886 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6195 TIME(PS) = 6.195 TEMP(K) = 912.33 PRESS = 0.0 Etot = 8.5935 EKtot = 5.4389 EPtot = 3.1546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1885 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6196 TIME(PS) = 6.196 TEMP(K) = 906.63 PRESS = 0.0 Etot = 8.5593 EKtot = 5.4050 EPtot = 3.1544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1883 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6197 TIME(PS) = 6.197 TEMP(K) = 899.83 PRESS = 0.0 Etot = 8.5183 EKtot = 5.3644 EPtot = 3.1539 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1878 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6198 TIME(PS) = 6.198 TEMP(K) = 880.48 PRESS = 0.0 Etot = 8.4025 EKtot = 5.2490 EPtot = 3.1535 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1874 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6199 TIME(PS) = 6.199 TEMP(K) = 856.57 PRESS = 0.0 Etot = 8.2592 EKtot = 5.1065 EPtot = 3.1527 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1866 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 6.200 TEMP(K) = 851.71 PRESS = 0.0 Etot = 8.2297 EKtot = 5.0775 EPtot = 3.1522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1861 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6201 TIME(PS) = 6.201 TEMP(K) = 840.11 PRESS = 0.0 Etot = 8.1598 EKtot = 5.0084 EPtot = 3.1515 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1854 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6202 TIME(PS) = 6.202 TEMP(K) = 798.28 PRESS = 0.0 Etot = 7.9101 EKtot = 4.7590 EPtot = 3.1511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1850 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6203 TIME(PS) = 6.203 TEMP(K) = 776.77 PRESS = 0.0 Etot = 7.7813 EKtot = 4.6307 EPtot = 3.1506 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1845 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6204 TIME(PS) = 6.204 TEMP(K) = 791.86 PRESS = 0.0 Etot = 7.8711 EKtot = 4.7207 EPtot = 3.1503 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1842 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6205 TIME(PS) = 6.205 TEMP(K) = 814.02 PRESS = 0.0 Etot = 8.0029 EKtot = 4.8529 EPtot = 3.1500 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1839 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6206 TIME(PS) = 6.206 TEMP(K) = 832.04 PRESS = 0.0 Etot = 8.1099 EKtot = 4.9603 EPtot = 3.1496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1835 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6207 TIME(PS) = 6.207 TEMP(K) = 835.13 PRESS = 0.0 Etot = 8.1281 EKtot = 4.9787 EPtot = 3.1495 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1834 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6208 TIME(PS) = 6.208 TEMP(K) = 839.61 PRESS = 0.0 Etot = 8.1547 EKtot = 5.0054 EPtot = 3.1493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1832 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6209 TIME(PS) = 6.209 TEMP(K) = 841.93 PRESS = 0.0 Etot = 8.1682 EKtot = 5.0193 EPtot = 3.1489 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1828 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6210 TIME(PS) = 6.210 TEMP(K) = 850.72 PRESS = 0.0 Etot = 8.2201 EKtot = 5.0716 EPtot = 3.1485 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1823 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6211 TIME(PS) = 6.211 TEMP(K) = 880.17 PRESS = 0.0 Etot = 8.3955 EKtot = 5.2472 EPtot = 3.1483 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1822 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6212 TIME(PS) = 6.212 TEMP(K) = 898.16 PRESS = 0.0 Etot = 8.5024 EKtot = 5.3544 EPtot = 3.1480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1818 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6213 TIME(PS) = 6.213 TEMP(K) = 896.44 PRESS = 0.0 Etot = 8.4924 EKtot = 5.3442 EPtot = 3.1482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1821 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6214 TIME(PS) = 6.214 TEMP(K) = 904.54 PRESS = 0.0 Etot = 8.5406 EKtot = 5.3925 EPtot = 3.1482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1820 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6215 TIME(PS) = 6.215 TEMP(K) = 924.45 PRESS = 0.0 Etot = 8.6593 EKtot = 5.5112 EPtot = 3.1481 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1819 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6216 TIME(PS) = 6.216 TEMP(K) = 930.20 PRESS = 0.0 Etot = 8.6936 EKtot = 5.5455 EPtot = 3.1481 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1820 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6217 TIME(PS) = 6.217 TEMP(K) = 937.18 PRESS = 0.0 Etot = 8.7351 EKtot = 5.5870 EPtot = 3.1480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1818 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6218 TIME(PS) = 6.218 TEMP(K) = 941.35 PRESS = 0.0 Etot = 8.7599 EKtot = 5.6119 EPtot = 3.1479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1818 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6219 TIME(PS) = 6.219 TEMP(K) = 914.82 PRESS = 0.0 Etot = 8.6016 EKtot = 5.4537 EPtot = 3.1478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1816 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6220 TIME(PS) = 6.220 TEMP(K) = 914.84 PRESS = 0.0 Etot = 8.6016 EKtot = 5.4539 EPtot = 3.1477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1815 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6221 TIME(PS) = 6.221 TEMP(K) = 918.07 PRESS = 0.0 Etot = 8.6210 EKtot = 5.4731 EPtot = 3.1479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1817 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6222 TIME(PS) = 6.222 TEMP(K) = 893.85 PRESS = 0.0 Etot = 8.4769 EKtot = 5.3288 EPtot = 3.1481 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1819 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6223 TIME(PS) = 6.223 TEMP(K) = 889.88 PRESS = 0.0 Etot = 8.4535 EKtot = 5.3051 EPtot = 3.1484 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1822 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6224 TIME(PS) = 6.224 TEMP(K) = 890.69 PRESS = 0.0 Etot = 8.4583 EKtot = 5.3099 EPtot = 3.1484 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1822 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6225 TIME(PS) = 6.225 TEMP(K) = 895.18 PRESS = 0.0 Etot = 8.4848 EKtot = 5.3367 EPtot = 3.1481 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1819 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6226 TIME(PS) = 6.226 TEMP(K) = 923.49 PRESS = 0.0 Etot = 8.6533 EKtot = 5.5055 EPtot = 3.1478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1816 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6227 TIME(PS) = 6.227 TEMP(K) = 928.80 PRESS = 0.0 Etot = 8.6849 EKtot = 5.5371 EPtot = 3.1478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1816 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6228 TIME(PS) = 6.228 TEMP(K) = 910.40 PRESS = 0.0 Etot = 8.5755 EKtot = 5.4274 EPtot = 3.1481 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1818 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6229 TIME(PS) = 6.229 TEMP(K) = 884.61 PRESS = 0.0 Etot = 8.4219 EKtot = 5.2737 EPtot = 3.1482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1820 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6230 TIME(PS) = 6.230 TEMP(K) = 850.46 PRESS = 0.0 Etot = 8.2183 EKtot = 5.0701 EPtot = 3.1482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1819 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6231 TIME(PS) = 6.231 TEMP(K) = 821.17 PRESS = 0.0 Etot = 8.0437 EKtot = 4.8955 EPtot = 3.1482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1819 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6232 TIME(PS) = 6.232 TEMP(K) = 795.64 PRESS = 0.0 Etot = 7.8914 EKtot = 4.7433 EPtot = 3.1482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1819 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6233 TIME(PS) = 6.233 TEMP(K) = 821.26 PRESS = 0.0 Etot = 8.0443 EKtot = 4.8960 EPtot = 3.1483 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1820 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6234 TIME(PS) = 6.234 TEMP(K) = 873.55 PRESS = 0.0 Etot = 8.3561 EKtot = 5.2078 EPtot = 3.1483 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1821 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6235 TIME(PS) = 6.235 TEMP(K) = 885.04 PRESS = 0.0 Etot = 8.4245 EKtot = 5.2762 EPtot = 3.1483 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1820 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6236 TIME(PS) = 6.236 TEMP(K) = 855.13 PRESS = 0.0 Etot = 8.2460 EKtot = 5.0979 EPtot = 3.1481 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1818 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6237 TIME(PS) = 6.237 TEMP(K) = 831.70 PRESS = 0.0 Etot = 8.1059 EKtot = 4.9583 EPtot = 3.1477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1814 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6238 TIME(PS) = 6.238 TEMP(K) = 827.53 PRESS = 0.0 Etot = 8.0809 EKtot = 4.9334 EPtot = 3.1476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1813 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6239 TIME(PS) = 6.239 TEMP(K) = 823.01 PRESS = 0.0 Etot = 8.0541 EKtot = 4.9065 EPtot = 3.1477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1814 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6240 TIME(PS) = 6.240 TEMP(K) = 797.89 PRESS = 0.0 Etot = 7.9046 EKtot = 4.7567 EPtot = 3.1479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1816 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6241 TIME(PS) = 6.241 TEMP(K) = 786.14 PRESS = 0.0 Etot = 7.8349 EKtot = 4.6866 EPtot = 3.1483 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1820 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6242 TIME(PS) = 6.242 TEMP(K) = 798.71 PRESS = 0.0 Etot = 7.9101 EKtot = 4.7616 EPtot = 3.1485 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1822 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6243 TIME(PS) = 6.243 TEMP(K) = 792.39 PRESS = 0.0 Etot = 7.8728 EKtot = 4.7239 EPtot = 3.1489 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1826 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6244 TIME(PS) = 6.244 TEMP(K) = 773.90 PRESS = 0.0 Etot = 7.7628 EKtot = 4.6137 EPtot = 3.1491 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1828 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6245 TIME(PS) = 6.245 TEMP(K) = 773.34 PRESS = 0.0 Etot = 7.7595 EKtot = 4.6103 EPtot = 3.1491 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1828 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6246 TIME(PS) = 6.246 TEMP(K) = 775.70 PRESS = 0.0 Etot = 7.7735 EKtot = 4.6244 EPtot = 3.1492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1828 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6247 TIME(PS) = 6.247 TEMP(K) = 787.14 PRESS = 0.0 Etot = 7.8416 EKtot = 4.6926 EPtot = 3.1490 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1827 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6248 TIME(PS) = 6.248 TEMP(K) = 780.51 PRESS = 0.0 Etot = 7.8022 EKtot = 4.6530 EPtot = 3.1492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1829 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6249 TIME(PS) = 6.249 TEMP(K) = 740.56 PRESS = 0.0 Etot = 7.5641 EKtot = 4.4149 EPtot = 3.1492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1829 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6250 TIME(PS) = 6.250 TEMP(K) = 722.48 PRESS = 0.0 Etot = 7.4564 EKtot = 4.3071 EPtot = 3.1493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1829 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6251 TIME(PS) = 6.251 TEMP(K) = 724.51 PRESS = 0.0 Etot = 7.4685 EKtot = 4.3192 EPtot = 3.1493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1830 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6252 TIME(PS) = 6.252 TEMP(K) = 719.31 PRESS = 0.0 Etot = 7.4378 EKtot = 4.2882 EPtot = 3.1496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1833 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6253 TIME(PS) = 6.253 TEMP(K) = 712.43 PRESS = 0.0 Etot = 7.3965 EKtot = 4.2472 EPtot = 3.1494 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1830 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6254 TIME(PS) = 6.254 TEMP(K) = 717.59 PRESS = 0.0 Etot = 7.4268 EKtot = 4.2780 EPtot = 3.1489 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1826 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6255 TIME(PS) = 6.255 TEMP(K) = 725.12 PRESS = 0.0 Etot = 7.4712 EKtot = 4.3228 EPtot = 3.1484 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1821 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6256 TIME(PS) = 6.256 TEMP(K) = 754.16 PRESS = 0.0 Etot = 7.6440 EKtot = 4.4960 EPtot = 3.1480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1817 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6257 TIME(PS) = 6.257 TEMP(K) = 772.26 PRESS = 0.0 Etot = 7.7515 EKtot = 4.6039 EPtot = 3.1476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1813 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6258 TIME(PS) = 6.258 TEMP(K) = 772.59 PRESS = 0.0 Etot = 7.7530 EKtot = 4.6059 EPtot = 3.1471 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1808 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6259 TIME(PS) = 6.259 TEMP(K) = 802.51 PRESS = 0.0 Etot = 7.9308 EKtot = 4.7842 EPtot = 3.1466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1803 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6260 TIME(PS) = 6.260 TEMP(K) = 841.86 PRESS = 0.0 Etot = 8.1650 EKtot = 5.0188 EPtot = 3.1462 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1799 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6261 TIME(PS) = 6.261 TEMP(K) = 862.10 PRESS = 0.0 Etot = 8.2851 EKtot = 5.1395 EPtot = 3.1456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1792 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6262 TIME(PS) = 6.262 TEMP(K) = 853.56 PRESS = 0.0 Etot = 8.2334 EKtot = 5.0886 EPtot = 3.1449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1786 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6263 TIME(PS) = 6.263 TEMP(K) = 847.14 PRESS = 0.0 Etot = 8.1944 EKtot = 5.0503 EPtot = 3.1441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1778 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6264 TIME(PS) = 6.264 TEMP(K) = 861.52 PRESS = 0.0 Etot = 8.2796 EKtot = 5.1360 EPtot = 3.1436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1773 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6265 TIME(PS) = 6.265 TEMP(K) = 858.51 PRESS = 0.0 Etot = 8.2612 EKtot = 5.1181 EPtot = 3.1431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1769 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6266 TIME(PS) = 6.266 TEMP(K) = 839.49 PRESS = 0.0 Etot = 8.1475 EKtot = 5.0047 EPtot = 3.1428 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1765 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6267 TIME(PS) = 6.267 TEMP(K) = 858.23 PRESS = 0.0 Etot = 8.2592 EKtot = 5.1164 EPtot = 3.1428 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1765 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6268 TIME(PS) = 6.268 TEMP(K) = 886.19 PRESS = 0.0 Etot = 8.4257 EKtot = 5.2831 EPtot = 3.1426 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1764 EAMBER (non-restraint) = -0.0337 ------------------------------------------------------------------------------ NSTEP = 6269 TIME(PS) = 6.269 TEMP(K) = 865.67 PRESS = 0.0 Etot = 8.3030 EKtot = 5.1608 EPtot = 3.1423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1760 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6270 TIME(PS) = 6.270 TEMP(K) = 839.39 PRESS = 0.0 Etot = 8.1460 EKtot = 5.0041 EPtot = 3.1419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1756 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6271 TIME(PS) = 6.271 TEMP(K) = 831.70 PRESS = 0.0 Etot = 8.0996 EKtot = 4.9582 EPtot = 3.1414 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1752 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6272 TIME(PS) = 6.272 TEMP(K) = 810.92 PRESS = 0.0 Etot = 7.9755 EKtot = 4.8344 EPtot = 3.1411 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1749 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6273 TIME(PS) = 6.273 TEMP(K) = 790.50 PRESS = 0.0 Etot = 7.8533 EKtot = 4.7126 EPtot = 3.1407 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1745 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6274 TIME(PS) = 6.274 TEMP(K) = 795.08 PRESS = 0.0 Etot = 7.8804 EKtot = 4.7399 EPtot = 3.1405 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1743 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6275 TIME(PS) = 6.275 TEMP(K) = 801.83 PRESS = 0.0 Etot = 7.9203 EKtot = 4.7802 EPtot = 3.1401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1739 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6276 TIME(PS) = 6.276 TEMP(K) = 811.10 PRESS = 0.0 Etot = 7.9751 EKtot = 4.8354 EPtot = 3.1397 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1735 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6277 TIME(PS) = 6.277 TEMP(K) = 815.22 PRESS = 0.0 Etot = 7.9987 EKtot = 4.8600 EPtot = 3.1387 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1726 EAMBER (non-restraint) = -0.0338 ------------------------------------------------------------------------------ NSTEP = 6278 TIME(PS) = 6.278 TEMP(K) = 814.11 PRESS = 0.0 Etot = 7.9908 EKtot = 4.8534 EPtot = 3.1375 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1713 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6279 TIME(PS) = 6.279 TEMP(K) = 833.73 PRESS = 0.0 Etot = 8.1065 EKtot = 4.9703 EPtot = 3.1362 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1701 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6280 TIME(PS) = 6.280 TEMP(K) = 835.84 PRESS = 0.0 Etot = 8.1175 EKtot = 4.9829 EPtot = 3.1346 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1685 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6281 TIME(PS) = 6.281 TEMP(K) = 814.89 PRESS = 0.0 Etot = 7.9912 EKtot = 4.8581 EPtot = 3.1331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1670 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6282 TIME(PS) = 6.282 TEMP(K) = 822.81 PRESS = 0.0 Etot = 8.0364 EKtot = 4.9052 EPtot = 3.1311 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1651 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6283 TIME(PS) = 6.283 TEMP(K) = 845.42 PRESS = 0.0 Etot = 8.1694 EKtot = 5.0400 EPtot = 3.1294 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1634 EAMBER (non-restraint) = -0.0339 ------------------------------------------------------------------------------ NSTEP = 6284 TIME(PS) = 6.284 TEMP(K) = 817.88 PRESS = 0.0 Etot = 8.0034 EKtot = 4.8759 EPtot = 3.1276 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1615 EAMBER (non-restraint) = -0.0340 ------------------------------------------------------------------------------ NSTEP = 6285 TIME(PS) = 6.285 TEMP(K) = 785.16 PRESS = 0.0 Etot = 7.8068 EKtot = 4.6808 EPtot = 3.1260 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1600 EAMBER (non-restraint) = -0.0340 ------------------------------------------------------------------------------ NSTEP = 6286 TIME(PS) = 6.286 TEMP(K) = 798.43 PRESS = 0.0 Etot = 7.8846 EKtot = 4.7599 EPtot = 3.1247 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1587 EAMBER (non-restraint) = -0.0340 ------------------------------------------------------------------------------ NSTEP = 6287 TIME(PS) = 6.287 TEMP(K) = 823.47 PRESS = 0.0 Etot = 8.0326 EKtot = 4.9092 EPtot = 3.1234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1574 EAMBER (non-restraint) = -0.0340 ------------------------------------------------------------------------------ NSTEP = 6288 TIME(PS) = 6.288 TEMP(K) = 829.34 PRESS = 0.0 Etot = 8.0661 EKtot = 4.9442 EPtot = 3.1219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1559 EAMBER (non-restraint) = -0.0340 ------------------------------------------------------------------------------ NSTEP = 6289 TIME(PS) = 6.289 TEMP(K) = 823.08 PRESS = 0.0 Etot = 8.0272 EKtot = 4.9069 EPtot = 3.1203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1543 EAMBER (non-restraint) = -0.0340 ------------------------------------------------------------------------------ NSTEP = 6290 TIME(PS) = 6.290 TEMP(K) = 818.26 PRESS = 0.0 Etot = 7.9970 EKtot = 4.8781 EPtot = 3.1189 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1530 EAMBER (non-restraint) = -0.0341 ------------------------------------------------------------------------------ NSTEP = 6291 TIME(PS) = 6.291 TEMP(K) = 812.62 PRESS = 0.0 Etot = 7.9618 EKtot = 4.8445 EPtot = 3.1174 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1515 EAMBER (non-restraint) = -0.0341 ------------------------------------------------------------------------------ NSTEP = 6292 TIME(PS) = 6.292 TEMP(K) = 827.60 PRESS = 0.0 Etot = 8.0496 EKtot = 4.9338 EPtot = 3.1158 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1499 EAMBER (non-restraint) = -0.0341 ------------------------------------------------------------------------------ NSTEP = 6293 TIME(PS) = 6.293 TEMP(K) = 831.81 PRESS = 0.0 Etot = 8.0730 EKtot = 4.9589 EPtot = 3.1141 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1483 EAMBER (non-restraint) = -0.0341 ------------------------------------------------------------------------------ NSTEP = 6294 TIME(PS) = 6.294 TEMP(K) = 828.66 PRESS = 0.0 Etot = 8.0526 EKtot = 4.9401 EPtot = 3.1125 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1466 EAMBER (non-restraint) = -0.0342 ------------------------------------------------------------------------------ NSTEP = 6295 TIME(PS) = 6.295 TEMP(K) = 851.49 PRESS = 0.0 Etot = 8.1871 EKtot = 5.0762 EPtot = 3.1109 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1451 EAMBER (non-restraint) = -0.0342 ------------------------------------------------------------------------------ NSTEP = 6296 TIME(PS) = 6.296 TEMP(K) = 875.45 PRESS = 0.0 Etot = 8.3282 EKtot = 5.2190 EPtot = 3.1092 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1434 EAMBER (non-restraint) = -0.0342 ------------------------------------------------------------------------------ NSTEP = 6297 TIME(PS) = 6.297 TEMP(K) = 882.76 PRESS = 0.0 Etot = 8.3701 EKtot = 5.2626 EPtot = 3.1075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1417 EAMBER (non-restraint) = -0.0342 ------------------------------------------------------------------------------ NSTEP = 6298 TIME(PS) = 6.298 TEMP(K) = 884.49 PRESS = 0.0 Etot = 8.3785 EKtot = 5.2730 EPtot = 3.1056 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0343 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1398 EAMBER (non-restraint) = -0.0343 ------------------------------------------------------------------------------ NSTEP = 6299 TIME(PS) = 6.299 TEMP(K) = 872.47 PRESS = 0.0 Etot = 8.3049 EKtot = 5.2013 EPtot = 3.1036 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0343 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1380 EAMBER (non-restraint) = -0.0343 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 6.300 TEMP(K) = 832.72 PRESS = 0.0 Etot = 8.0666 EKtot = 4.9643 EPtot = 3.1023 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0343 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1366 EAMBER (non-restraint) = -0.0343 ------------------------------------------------------------------------------ NSTEP = 6301 TIME(PS) = 6.301 TEMP(K) = 807.97 PRESS = 0.0 Etot = 7.9177 EKtot = 4.8168 EPtot = 3.1009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1352 EAMBER (non-restraint) = -0.0344 ------------------------------------------------------------------------------ NSTEP = 6302 TIME(PS) = 6.302 TEMP(K) = 797.55 PRESS = 0.0 Etot = 7.8539 EKtot = 4.7546 EPtot = 3.0993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1337 EAMBER (non-restraint) = -0.0344 ------------------------------------------------------------------------------ NSTEP = 6303 TIME(PS) = 6.303 TEMP(K) = 763.64 PRESS = 0.0 Etot = 7.6499 EKtot = 4.5525 EPtot = 3.0974 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1319 EAMBER (non-restraint) = -0.0344 ------------------------------------------------------------------------------ NSTEP = 6304 TIME(PS) = 6.304 TEMP(K) = 741.62 PRESS = 0.0 Etot = 7.5169 EKtot = 4.4212 EPtot = 3.0958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1302 EAMBER (non-restraint) = -0.0344 ------------------------------------------------------------------------------ NSTEP = 6305 TIME(PS) = 6.305 TEMP(K) = 753.06 PRESS = 0.0 Etot = 7.5835 EKtot = 4.4894 EPtot = 3.0941 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1286 EAMBER (non-restraint) = -0.0345 ------------------------------------------------------------------------------ NSTEP = 6306 TIME(PS) = 6.306 TEMP(K) = 758.29 PRESS = 0.0 Etot = 7.6131 EKtot = 4.5206 EPtot = 3.0925 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1270 EAMBER (non-restraint) = -0.0345 ------------------------------------------------------------------------------ NSTEP = 6307 TIME(PS) = 6.307 TEMP(K) = 737.71 PRESS = 0.0 Etot = 7.4890 EKtot = 4.3979 EPtot = 3.0911 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1256 EAMBER (non-restraint) = -0.0345 ------------------------------------------------------------------------------ NSTEP = 6308 TIME(PS) = 6.308 TEMP(K) = 741.64 PRESS = 0.0 Etot = 7.5109 EKtot = 4.4214 EPtot = 3.0895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0346 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1241 EAMBER (non-restraint) = -0.0346 ------------------------------------------------------------------------------ NSTEP = 6309 TIME(PS) = 6.309 TEMP(K) = 767.31 PRESS = 0.0 Etot = 7.6621 EKtot = 4.5744 EPtot = 3.0877 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0346 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1222 EAMBER (non-restraint) = -0.0346 ------------------------------------------------------------------------------ NSTEP = 6310 TIME(PS) = 6.310 TEMP(K) = 768.68 PRESS = 0.0 Etot = 7.6684 EKtot = 4.5826 EPtot = 3.0858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0346 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1204 EAMBER (non-restraint) = -0.0346 ------------------------------------------------------------------------------ NSTEP = 6311 TIME(PS) = 6.311 TEMP(K) = 755.63 PRESS = 0.0 Etot = 7.5886 EKtot = 4.5047 EPtot = 3.0839 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0346 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1185 EAMBER (non-restraint) = -0.0346 ------------------------------------------------------------------------------ NSTEP = 6312 TIME(PS) = 6.312 TEMP(K) = 749.37 PRESS = 0.0 Etot = 7.5495 EKtot = 4.4674 EPtot = 3.0821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0346 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1167 EAMBER (non-restraint) = -0.0346 ------------------------------------------------------------------------------ NSTEP = 6313 TIME(PS) = 6.313 TEMP(K) = 754.62 PRESS = 0.0 Etot = 7.5790 EKtot = 4.4987 EPtot = 3.0802 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1149 EAMBER (non-restraint) = -0.0347 ------------------------------------------------------------------------------ NSTEP = 6314 TIME(PS) = 6.314 TEMP(K) = 761.25 PRESS = 0.0 Etot = 7.6165 EKtot = 4.5383 EPtot = 3.0783 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1129 EAMBER (non-restraint) = -0.0347 ------------------------------------------------------------------------------ NSTEP = 6315 TIME(PS) = 6.315 TEMP(K) = 764.72 PRESS = 0.0 Etot = 7.6352 EKtot = 4.5589 EPtot = 3.0763 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1110 EAMBER (non-restraint) = -0.0347 ------------------------------------------------------------------------------ NSTEP = 6316 TIME(PS) = 6.316 TEMP(K) = 754.08 PRESS = 0.0 Etot = 7.5698 EKtot = 4.4955 EPtot = 3.0743 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1090 EAMBER (non-restraint) = -0.0347 ------------------------------------------------------------------------------ NSTEP = 6317 TIME(PS) = 6.317 TEMP(K) = 737.24 PRESS = 0.0 Etot = 7.4676 EKtot = 4.3951 EPtot = 3.0725 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1072 EAMBER (non-restraint) = -0.0347 ------------------------------------------------------------------------------ NSTEP = 6318 TIME(PS) = 6.318 TEMP(K) = 720.93 PRESS = 0.0 Etot = 7.3689 EKtot = 4.2979 EPtot = 3.0710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1058 EAMBER (non-restraint) = -0.0348 ------------------------------------------------------------------------------ NSTEP = 6319 TIME(PS) = 6.319 TEMP(K) = 709.13 PRESS = 0.0 Etot = 7.2971 EKtot = 4.2275 EPtot = 3.0696 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1044 EAMBER (non-restraint) = -0.0348 ------------------------------------------------------------------------------ NSTEP = 6320 TIME(PS) = 6.320 TEMP(K) = 705.75 PRESS = 0.0 Etot = 7.2754 EKtot = 4.2074 EPtot = 3.0680 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1028 EAMBER (non-restraint) = -0.0348 ------------------------------------------------------------------------------ NSTEP = 6321 TIME(PS) = 6.321 TEMP(K) = 714.04 PRESS = 0.0 Etot = 7.3230 EKtot = 4.2568 EPtot = 3.0662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1010 EAMBER (non-restraint) = -0.0348 ------------------------------------------------------------------------------ NSTEP = 6322 TIME(PS) = 6.322 TEMP(K) = 723.18 PRESS = 0.0 Etot = 7.3758 EKtot = 4.3113 EPtot = 3.0645 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0993 EAMBER (non-restraint) = -0.0348 ------------------------------------------------------------------------------ NSTEP = 6323 TIME(PS) = 6.323 TEMP(K) = 719.15 PRESS = 0.0 Etot = 7.3502 EKtot = 4.2873 EPtot = 3.0629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0978 EAMBER (non-restraint) = -0.0348 ------------------------------------------------------------------------------ NSTEP = 6324 TIME(PS) = 6.324 TEMP(K) = 706.50 PRESS = 0.0 Etot = 7.2734 EKtot = 4.2118 EPtot = 3.0615 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0964 EAMBER (non-restraint) = -0.0349 ------------------------------------------------------------------------------ NSTEP = 6325 TIME(PS) = 6.325 TEMP(K) = 697.07 PRESS = 0.0 Etot = 7.2156 EKtot = 4.1556 EPtot = 3.0600 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0949 EAMBER (non-restraint) = -0.0349 ------------------------------------------------------------------------------ NSTEP = 6326 TIME(PS) = 6.326 TEMP(K) = 667.76 PRESS = 0.0 Etot = 7.0398 EKtot = 3.9809 EPtot = 3.0589 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0938 EAMBER (non-restraint) = -0.0349 ------------------------------------------------------------------------------ NSTEP = 6327 TIME(PS) = 6.327 TEMP(K) = 628.12 PRESS = 0.0 Etot = 6.8024 EKtot = 3.7446 EPtot = 3.0578 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0927 EAMBER (non-restraint) = -0.0349 ------------------------------------------------------------------------------ NSTEP = 6328 TIME(PS) = 6.328 TEMP(K) = 610.18 PRESS = 0.0 Etot = 6.6945 EKtot = 3.6376 EPtot = 3.0569 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0918 EAMBER (non-restraint) = -0.0349 ------------------------------------------------------------------------------ NSTEP = 6329 TIME(PS) = 6.329 TEMP(K) = 592.47 PRESS = 0.0 Etot = 6.5880 EKtot = 3.5321 EPtot = 3.0560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0909 EAMBER (non-restraint) = -0.0349 ------------------------------------------------------------------------------ NSTEP = 6330 TIME(PS) = 6.330 TEMP(K) = 581.85 PRESS = 0.0 Etot = 6.5240 EKtot = 3.4688 EPtot = 3.0552 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0902 EAMBER (non-restraint) = -0.0349 ------------------------------------------------------------------------------ NSTEP = 6331 TIME(PS) = 6.331 TEMP(K) = 582.39 PRESS = 0.0 Etot = 6.5263 EKtot = 3.4719 EPtot = 3.0544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0893 EAMBER (non-restraint) = -0.0349 ------------------------------------------------------------------------------ NSTEP = 6332 TIME(PS) = 6.332 TEMP(K) = 588.71 PRESS = 0.0 Etot = 6.5636 EKtot = 3.5096 EPtot = 3.0540 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0889 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6333 TIME(PS) = 6.333 TEMP(K) = 601.29 PRESS = 0.0 Etot = 6.6381 EKtot = 3.5846 EPtot = 3.0534 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0884 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6334 TIME(PS) = 6.334 TEMP(K) = 624.74 PRESS = 0.0 Etot = 6.7774 EKtot = 3.7244 EPtot = 3.0530 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0880 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6335 TIME(PS) = 6.335 TEMP(K) = 647.05 PRESS = 0.0 Etot = 6.9103 EKtot = 3.8574 EPtot = 3.0529 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0879 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6336 TIME(PS) = 6.336 TEMP(K) = 648.06 PRESS = 0.0 Etot = 6.9161 EKtot = 3.8635 EPtot = 3.0526 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0876 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6337 TIME(PS) = 6.337 TEMP(K) = 628.80 PRESS = 0.0 Etot = 6.8009 EKtot = 3.7486 EPtot = 3.0522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0872 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6338 TIME(PS) = 6.338 TEMP(K) = 617.96 PRESS = 0.0 Etot = 6.7359 EKtot = 3.6840 EPtot = 3.0520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0870 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6339 TIME(PS) = 6.339 TEMP(K) = 598.74 PRESS = 0.0 Etot = 6.6212 EKtot = 3.5694 EPtot = 3.0517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0867 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6340 TIME(PS) = 6.340 TEMP(K) = 571.14 PRESS = 0.0 Etot = 6.4561 EKtot = 3.4049 EPtot = 3.0512 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0862 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6341 TIME(PS) = 6.341 TEMP(K) = 563.84 PRESS = 0.0 Etot = 6.4117 EKtot = 3.3614 EPtot = 3.0503 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0853 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6342 TIME(PS) = 6.342 TEMP(K) = 554.12 PRESS = 0.0 Etot = 6.3530 EKtot = 3.3034 EPtot = 3.0496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0846 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6343 TIME(PS) = 6.343 TEMP(K) = 538.97 PRESS = 0.0 Etot = 6.2617 EKtot = 3.2131 EPtot = 3.0486 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0836 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6344 TIME(PS) = 6.344 TEMP(K) = 531.81 PRESS = 0.0 Etot = 6.2181 EKtot = 3.1704 EPtot = 3.0477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0827 EAMBER (non-restraint) = -0.0350 ------------------------------------------------------------------------------ NSTEP = 6345 TIME(PS) = 6.345 TEMP(K) = 527.24 PRESS = 0.0 Etot = 6.1897 EKtot = 3.1432 EPtot = 3.0465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0816 EAMBER (non-restraint) = -0.0351 ------------------------------------------------------------------------------ NSTEP = 6346 TIME(PS) = 6.346 TEMP(K) = 518.01 PRESS = 0.0 Etot = 6.1336 EKtot = 3.0881 EPtot = 3.0454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0805 EAMBER (non-restraint) = -0.0351 ------------------------------------------------------------------------------ NSTEP = 6347 TIME(PS) = 6.347 TEMP(K) = 526.28 PRESS = 0.0 Etot = 6.1817 EKtot = 3.1374 EPtot = 3.0443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0793 EAMBER (non-restraint) = -0.0351 ------------------------------------------------------------------------------ NSTEP = 6348 TIME(PS) = 6.348 TEMP(K) = 549.80 PRESS = 0.0 Etot = 6.3204 EKtot = 3.2777 EPtot = 3.0427 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0778 EAMBER (non-restraint) = -0.0351 ------------------------------------------------------------------------------ NSTEP = 6349 TIME(PS) = 6.349 TEMP(K) = 549.96 PRESS = 0.0 Etot = 6.3198 EKtot = 3.2786 EPtot = 3.0412 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0763 EAMBER (non-restraint) = -0.0351 ------------------------------------------------------------------------------ NSTEP = 6350 TIME(PS) = 6.350 TEMP(K) = 523.83 PRESS = 0.0 Etot = 6.1626 EKtot = 3.1229 EPtot = 3.0397 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0748 EAMBER (non-restraint) = -0.0351 ------------------------------------------------------------------------------ NSTEP = 6351 TIME(PS) = 6.351 TEMP(K) = 490.45 PRESS = 0.0 Etot = 5.9622 EKtot = 2.9238 EPtot = 3.0384 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0735 EAMBER (non-restraint) = -0.0351 ------------------------------------------------------------------------------ NSTEP = 6352 TIME(PS) = 6.352 TEMP(K) = 470.10 PRESS = 0.0 Etot = 5.8397 EKtot = 2.8025 EPtot = 3.0372 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0723 EAMBER (non-restraint) = -0.0351 ------------------------------------------------------------------------------ NSTEP = 6353 TIME(PS) = 6.353 TEMP(K) = 467.01 PRESS = 0.0 Etot = 5.8200 EKtot = 2.7841 EPtot = 3.0358 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0710 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6354 TIME(PS) = 6.354 TEMP(K) = 469.50 PRESS = 0.0 Etot = 5.8335 EKtot = 2.7990 EPtot = 3.0345 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0697 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6355 TIME(PS) = 6.355 TEMP(K) = 472.97 PRESS = 0.0 Etot = 5.8528 EKtot = 2.8197 EPtot = 3.0332 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0684 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6356 TIME(PS) = 6.356 TEMP(K) = 466.18 PRESS = 0.0 Etot = 5.8110 EKtot = 2.7792 EPtot = 3.0318 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0670 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6357 TIME(PS) = 6.357 TEMP(K) = 449.68 PRESS = 0.0 Etot = 5.7111 EKtot = 2.6808 EPtot = 3.0303 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0654 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6358 TIME(PS) = 6.358 TEMP(K) = 448.55 PRESS = 0.0 Etot = 5.7026 EKtot = 2.6741 EPtot = 3.0285 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0637 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6359 TIME(PS) = 6.359 TEMP(K) = 430.36 PRESS = 0.0 Etot = 5.5920 EKtot = 2.5656 EPtot = 3.0264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0616 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6360 TIME(PS) = 6.360 TEMP(K) = 404.49 PRESS = 0.0 Etot = 5.4356 EKtot = 2.4114 EPtot = 3.0242 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0594 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6361 TIME(PS) = 6.361 TEMP(K) = 403.68 PRESS = 0.0 Etot = 5.4286 EKtot = 2.4066 EPtot = 3.0220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0573 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6362 TIME(PS) = 6.362 TEMP(K) = 404.37 PRESS = 0.0 Etot = 5.4307 EKtot = 2.4107 EPtot = 3.0200 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0552 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6363 TIME(PS) = 6.363 TEMP(K) = 405.30 PRESS = 0.0 Etot = 5.4339 EKtot = 2.4162 EPtot = 3.0177 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0352 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0529 EAMBER (non-restraint) = -0.0352 ------------------------------------------------------------------------------ NSTEP = 6364 TIME(PS) = 6.364 TEMP(K) = 403.24 PRESS = 0.0 Etot = 5.4195 EKtot = 2.4039 EPtot = 3.0155 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0508 EAMBER (non-restraint) = -0.0353 ------------------------------------------------------------------------------ NSTEP = 6365 TIME(PS) = 6.365 TEMP(K) = 408.20 PRESS = 0.0 Etot = 5.4469 EKtot = 2.4335 EPtot = 3.0134 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0487 EAMBER (non-restraint) = -0.0353 ------------------------------------------------------------------------------ NSTEP = 6366 TIME(PS) = 6.366 TEMP(K) = 410.56 PRESS = 0.0 Etot = 5.4594 EKtot = 2.4476 EPtot = 3.0118 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0471 EAMBER (non-restraint) = -0.0353 ------------------------------------------------------------------------------ NSTEP = 6367 TIME(PS) = 6.367 TEMP(K) = 406.32 PRESS = 0.0 Etot = 5.4322 EKtot = 2.4223 EPtot = 3.0098 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0451 EAMBER (non-restraint) = -0.0353 ------------------------------------------------------------------------------ NSTEP = 6368 TIME(PS) = 6.368 TEMP(K) = 417.04 PRESS = 0.0 Etot = 5.4943 EKtot = 2.4862 EPtot = 3.0080 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0433 EAMBER (non-restraint) = -0.0353 ------------------------------------------------------------------------------ NSTEP = 6369 TIME(PS) = 6.369 TEMP(K) = 434.76 PRESS = 0.0 Etot = 5.5980 EKtot = 2.5919 EPtot = 3.0061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0414 EAMBER (non-restraint) = -0.0353 ------------------------------------------------------------------------------ NSTEP = 6370 TIME(PS) = 6.370 TEMP(K) = 439.06 PRESS = 0.0 Etot = 5.6215 EKtot = 2.6175 EPtot = 3.0040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0393 EAMBER (non-restraint) = -0.0353 ------------------------------------------------------------------------------ NSTEP = 6371 TIME(PS) = 6.371 TEMP(K) = 446.74 PRESS = 0.0 Etot = 5.6648 EKtot = 2.6633 EPtot = 3.0016 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0369 EAMBER (non-restraint) = -0.0353 ------------------------------------------------------------------------------ NSTEP = 6372 TIME(PS) = 6.372 TEMP(K) = 451.05 PRESS = 0.0 Etot = 5.6884 EKtot = 2.6890 EPtot = 2.9995 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0348 EAMBER (non-restraint) = -0.0354 ------------------------------------------------------------------------------ NSTEP = 6373 TIME(PS) = 6.373 TEMP(K) = 446.76 PRESS = 0.0 Etot = 5.6605 EKtot = 2.6634 EPtot = 2.9972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0325 EAMBER (non-restraint) = -0.0354 ------------------------------------------------------------------------------ NSTEP = 6374 TIME(PS) = 6.374 TEMP(K) = 449.14 PRESS = 0.0 Etot = 5.6725 EKtot = 2.6776 EPtot = 2.9950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0304 EAMBER (non-restraint) = -0.0354 ------------------------------------------------------------------------------ NSTEP = 6375 TIME(PS) = 6.375 TEMP(K) = 456.14 PRESS = 0.0 Etot = 5.7121 EKtot = 2.7193 EPtot = 2.9928 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0282 EAMBER (non-restraint) = -0.0354 ------------------------------------------------------------------------------ NSTEP = 6376 TIME(PS) = 6.376 TEMP(K) = 457.26 PRESS = 0.0 Etot = 5.7165 EKtot = 2.7260 EPtot = 2.9906 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0260 EAMBER (non-restraint) = -0.0354 ------------------------------------------------------------------------------ NSTEP = 6377 TIME(PS) = 6.377 TEMP(K) = 439.14 PRESS = 0.0 Etot = 5.6063 EKtot = 2.6180 EPtot = 2.9884 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0238 EAMBER (non-restraint) = -0.0354 ------------------------------------------------------------------------------ NSTEP = 6378 TIME(PS) = 6.378 TEMP(K) = 414.55 PRESS = 0.0 Etot = 5.4577 EKtot = 2.4714 EPtot = 2.9863 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0218 EAMBER (non-restraint) = -0.0355 ------------------------------------------------------------------------------ NSTEP = 6379 TIME(PS) = 6.379 TEMP(K) = 420.61 PRESS = 0.0 Etot = 5.4920 EKtot = 2.5075 EPtot = 2.9845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0200 EAMBER (non-restraint) = -0.0355 ------------------------------------------------------------------------------ NSTEP = 6380 TIME(PS) = 6.380 TEMP(K) = 437.13 PRESS = 0.0 Etot = 5.5890 EKtot = 2.6060 EPtot = 2.9830 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0184 EAMBER (non-restraint) = -0.0355 ------------------------------------------------------------------------------ NSTEP = 6381 TIME(PS) = 6.381 TEMP(K) = 447.04 PRESS = 0.0 Etot = 5.6465 EKtot = 2.6651 EPtot = 2.9814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0169 EAMBER (non-restraint) = -0.0355 ------------------------------------------------------------------------------ NSTEP = 6382 TIME(PS) = 6.382 TEMP(K) = 457.83 PRESS = 0.0 Etot = 5.7093 EKtot = 2.7294 EPtot = 2.9799 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0154 EAMBER (non-restraint) = -0.0355 ------------------------------------------------------------------------------ NSTEP = 6383 TIME(PS) = 6.383 TEMP(K) = 453.66 PRESS = 0.0 Etot = 5.6828 EKtot = 2.7045 EPtot = 2.9783 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0138 EAMBER (non-restraint) = -0.0355 ------------------------------------------------------------------------------ NSTEP = 6384 TIME(PS) = 6.384 TEMP(K) = 442.02 PRESS = 0.0 Etot = 5.6115 EKtot = 2.6351 EPtot = 2.9764 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0119 EAMBER (non-restraint) = -0.0355 ------------------------------------------------------------------------------ NSTEP = 6385 TIME(PS) = 6.385 TEMP(K) = 441.39 PRESS = 0.0 Etot = 5.6058 EKtot = 2.6314 EPtot = 2.9745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0100 EAMBER (non-restraint) = -0.0355 ------------------------------------------------------------------------------ NSTEP = 6386 TIME(PS) = 6.386 TEMP(K) = 438.34 PRESS = 0.0 Etot = 5.5855 EKtot = 2.6132 EPtot = 2.9723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0356 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0079 EAMBER (non-restraint) = -0.0356 ------------------------------------------------------------------------------ NSTEP = 6387 TIME(PS) = 6.387 TEMP(K) = 422.49 PRESS = 0.0 Etot = 5.4888 EKtot = 2.5187 EPtot = 2.9701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0356 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0057 EAMBER (non-restraint) = -0.0356 ------------------------------------------------------------------------------ NSTEP = 6388 TIME(PS) = 6.388 TEMP(K) = 409.30 PRESS = 0.0 Etot = 5.4078 EKtot = 2.4400 EPtot = 2.9678 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0356 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0034 EAMBER (non-restraint) = -0.0356 ------------------------------------------------------------------------------ NSTEP = 6389 TIME(PS) = 6.389 TEMP(K) = 386.52 PRESS = 0.0 Etot = 5.2698 EKtot = 2.3043 EPtot = 2.9655 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0356 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0012 EAMBER (non-restraint) = -0.0356 ------------------------------------------------------------------------------ NSTEP = 6390 TIME(PS) = 6.390 TEMP(K) = 363.44 PRESS = 0.0 Etot = 5.1299 EKtot = 2.1667 EPtot = 2.9632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9989 EAMBER (non-restraint) = -0.0357 ------------------------------------------------------------------------------ NSTEP = 6391 TIME(PS) = 6.391 TEMP(K) = 356.22 PRESS = 0.0 Etot = 5.0848 EKtot = 2.1236 EPtot = 2.9611 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9968 EAMBER (non-restraint) = -0.0357 ------------------------------------------------------------------------------ NSTEP = 6392 TIME(PS) = 6.392 TEMP(K) = 349.41 PRESS = 0.0 Etot = 5.0418 EKtot = 2.0830 EPtot = 2.9588 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9945 EAMBER (non-restraint) = -0.0357 ------------------------------------------------------------------------------ NSTEP = 6393 TIME(PS) = 6.393 TEMP(K) = 336.16 PRESS = 0.0 Etot = 4.9607 EKtot = 2.0040 EPtot = 2.9566 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9923 EAMBER (non-restraint) = -0.0357 ------------------------------------------------------------------------------ NSTEP = 6394 TIME(PS) = 6.394 TEMP(K) = 329.25 PRESS = 0.0 Etot = 4.9174 EKtot = 1.9628 EPtot = 2.9546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9903 EAMBER (non-restraint) = -0.0357 ------------------------------------------------------------------------------ NSTEP = 6395 TIME(PS) = 6.395 TEMP(K) = 329.95 PRESS = 0.0 Etot = 4.9200 EKtot = 1.9670 EPtot = 2.9529 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9887 EAMBER (non-restraint) = -0.0357 ------------------------------------------------------------------------------ NSTEP = 6396 TIME(PS) = 6.396 TEMP(K) = 330.58 PRESS = 0.0 Etot = 4.9219 EKtot = 1.9707 EPtot = 2.9511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9869 EAMBER (non-restraint) = -0.0357 ------------------------------------------------------------------------------ NSTEP = 6397 TIME(PS) = 6.397 TEMP(K) = 335.55 PRESS = 0.0 Etot = 4.9497 EKtot = 2.0004 EPtot = 2.9493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9850 EAMBER (non-restraint) = -0.0357 ------------------------------------------------------------------------------ NSTEP = 6398 TIME(PS) = 6.398 TEMP(K) = 334.39 PRESS = 0.0 Etot = 4.9410 EKtot = 1.9935 EPtot = 2.9475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9833 EAMBER (non-restraint) = -0.0358 ------------------------------------------------------------------------------ NSTEP = 6399 TIME(PS) = 6.399 TEMP(K) = 326.67 PRESS = 0.0 Etot = 4.8932 EKtot = 1.9475 EPtot = 2.9457 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9815 EAMBER (non-restraint) = -0.0358 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 6.400 TEMP(K) = 312.65 PRESS = 0.0 Etot = 4.8080 EKtot = 1.8639 EPtot = 2.9441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9799 EAMBER (non-restraint) = -0.0358 ------------------------------------------------------------------------------ NSTEP = 6401 TIME(PS) = 6.401 TEMP(K) = 295.16 PRESS = 0.0 Etot = 4.7023 EKtot = 1.7596 EPtot = 2.9427 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9785 EAMBER (non-restraint) = -0.0358 ------------------------------------------------------------------------------ NSTEP = 6402 TIME(PS) = 6.402 TEMP(K) = 296.23 PRESS = 0.0 Etot = 4.7076 EKtot = 1.7660 EPtot = 2.9416 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9774 EAMBER (non-restraint) = -0.0358 ------------------------------------------------------------------------------ NSTEP = 6403 TIME(PS) = 6.403 TEMP(K) = 318.81 PRESS = 0.0 Etot = 4.8412 EKtot = 1.9006 EPtot = 2.9406 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9764 EAMBER (non-restraint) = -0.0358 ------------------------------------------------------------------------------ NSTEP = 6404 TIME(PS) = 6.404 TEMP(K) = 337.34 PRESS = 0.0 Etot = 4.9505 EKtot = 2.0111 EPtot = 2.9394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9752 EAMBER (non-restraint) = -0.0358 ------------------------------------------------------------------------------ NSTEP = 6405 TIME(PS) = 6.405 TEMP(K) = 329.48 PRESS = 0.0 Etot = 4.9021 EKtot = 1.9642 EPtot = 2.9379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9738 EAMBER (non-restraint) = -0.0358 ------------------------------------------------------------------------------ NSTEP = 6406 TIME(PS) = 6.406 TEMP(K) = 318.38 PRESS = 0.0 Etot = 4.8345 EKtot = 1.8980 EPtot = 2.9365 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9724 EAMBER (non-restraint) = -0.0359 ------------------------------------------------------------------------------ NSTEP = 6407 TIME(PS) = 6.407 TEMP(K) = 312.65 PRESS = 0.0 Etot = 4.7992 EKtot = 1.8639 EPtot = 2.9353 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9711 EAMBER (non-restraint) = -0.0359 ------------------------------------------------------------------------------ NSTEP = 6408 TIME(PS) = 6.408 TEMP(K) = 310.96 PRESS = 0.0 Etot = 4.7878 EKtot = 1.8538 EPtot = 2.9340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9699 EAMBER (non-restraint) = -0.0359 ------------------------------------------------------------------------------ NSTEP = 6409 TIME(PS) = 6.409 TEMP(K) = 320.74 PRESS = 0.0 Etot = 4.8450 EKtot = 1.9121 EPtot = 2.9329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9688 EAMBER (non-restraint) = -0.0359 ------------------------------------------------------------------------------ NSTEP = 6410 TIME(PS) = 6.410 TEMP(K) = 345.55 PRESS = 0.0 Etot = 4.9920 EKtot = 2.0600 EPtot = 2.9319 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9678 EAMBER (non-restraint) = -0.0359 ------------------------------------------------------------------------------ NSTEP = 6411 TIME(PS) = 6.411 TEMP(K) = 362.85 PRESS = 0.0 Etot = 5.0938 EKtot = 2.1631 EPtot = 2.9306 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9665 EAMBER (non-restraint) = -0.0359 ------------------------------------------------------------------------------ NSTEP = 6412 TIME(PS) = 6.412 TEMP(K) = 364.46 PRESS = 0.0 Etot = 5.1019 EKtot = 2.1728 EPtot = 2.9291 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9650 EAMBER (non-restraint) = -0.0359 ------------------------------------------------------------------------------ NSTEP = 6413 TIME(PS) = 6.413 TEMP(K) = 377.02 PRESS = 0.0 Etot = 5.1752 EKtot = 2.2477 EPtot = 2.9275 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9635 EAMBER (non-restraint) = -0.0359 ------------------------------------------------------------------------------ NSTEP = 6414 TIME(PS) = 6.414 TEMP(K) = 389.77 PRESS = 0.0 Etot = 5.2499 EKtot = 2.3236 EPtot = 2.9262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9622 EAMBER (non-restraint) = -0.0359 ------------------------------------------------------------------------------ NSTEP = 6415 TIME(PS) = 6.415 TEMP(K) = 398.61 PRESS = 0.0 Etot = 5.3010 EKtot = 2.3763 EPtot = 2.9247 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9606 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6416 TIME(PS) = 6.416 TEMP(K) = 412.66 PRESS = 0.0 Etot = 5.3828 EKtot = 2.4601 EPtot = 2.9227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9586 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6417 TIME(PS) = 6.417 TEMP(K) = 418.78 PRESS = 0.0 Etot = 5.4171 EKtot = 2.4966 EPtot = 2.9205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9564 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6418 TIME(PS) = 6.418 TEMP(K) = 413.92 PRESS = 0.0 Etot = 5.3861 EKtot = 2.4676 EPtot = 2.9185 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9545 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6419 TIME(PS) = 6.419 TEMP(K) = 438.43 PRESS = 0.0 Etot = 5.5303 EKtot = 2.6137 EPtot = 2.9166 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9525 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6420 TIME(PS) = 6.420 TEMP(K) = 467.40 PRESS = 0.0 Etot = 5.7010 EKtot = 2.7864 EPtot = 2.9145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9505 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6421 TIME(PS) = 6.421 TEMP(K) = 467.56 PRESS = 0.0 Etot = 5.7002 EKtot = 2.7874 EPtot = 2.9127 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9487 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6422 TIME(PS) = 6.422 TEMP(K) = 464.00 PRESS = 0.0 Etot = 5.6769 EKtot = 2.7662 EPtot = 2.9107 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9466 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6423 TIME(PS) = 6.423 TEMP(K) = 454.58 PRESS = 0.0 Etot = 5.6182 EKtot = 2.7100 EPtot = 2.9082 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9442 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6424 TIME(PS) = 6.424 TEMP(K) = 446.47 PRESS = 0.0 Etot = 5.5677 EKtot = 2.6616 EPtot = 2.9060 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9420 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6425 TIME(PS) = 6.425 TEMP(K) = 445.35 PRESS = 0.0 Etot = 5.5587 EKtot = 2.6550 EPtot = 2.9037 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9397 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6426 TIME(PS) = 6.426 TEMP(K) = 457.74 PRESS = 0.0 Etot = 5.6302 EKtot = 2.7289 EPtot = 2.9014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9373 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6427 TIME(PS) = 6.427 TEMP(K) = 472.03 PRESS = 0.0 Etot = 5.7130 EKtot = 2.8140 EPtot = 2.8990 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9350 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6428 TIME(PS) = 6.428 TEMP(K) = 475.55 PRESS = 0.0 Etot = 5.7315 EKtot = 2.8350 EPtot = 2.8964 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9324 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6429 TIME(PS) = 6.429 TEMP(K) = 471.69 PRESS = 0.0 Etot = 5.7059 EKtot = 2.8120 EPtot = 2.8939 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9299 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6430 TIME(PS) = 6.430 TEMP(K) = 472.30 PRESS = 0.0 Etot = 5.7072 EKtot = 2.8156 EPtot = 2.8915 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9275 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6431 TIME(PS) = 6.431 TEMP(K) = 474.69 PRESS = 0.0 Etot = 5.7189 EKtot = 2.8299 EPtot = 2.8890 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9249 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6432 TIME(PS) = 6.432 TEMP(K) = 489.24 PRESS = 0.0 Etot = 5.8032 EKtot = 2.9166 EPtot = 2.8866 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9226 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6433 TIME(PS) = 6.433 TEMP(K) = 504.93 PRESS = 0.0 Etot = 5.8945 EKtot = 3.0102 EPtot = 2.8843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9203 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6434 TIME(PS) = 6.434 TEMP(K) = 519.83 PRESS = 0.0 Etot = 5.9811 EKtot = 3.0990 EPtot = 2.8821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9181 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6435 TIME(PS) = 6.435 TEMP(K) = 532.54 PRESS = 0.0 Etot = 6.0546 EKtot = 3.1748 EPtot = 2.8798 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9158 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6436 TIME(PS) = 6.436 TEMP(K) = 524.82 PRESS = 0.0 Etot = 6.0060 EKtot = 3.1288 EPtot = 2.8772 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9133 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6437 TIME(PS) = 6.437 TEMP(K) = 517.17 PRESS = 0.0 Etot = 5.9576 EKtot = 3.0831 EPtot = 2.8745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9105 EAMBER (non-restraint) = -0.0360 ------------------------------------------------------------------------------ NSTEP = 6438 TIME(PS) = 6.438 TEMP(K) = 515.82 PRESS = 0.0 Etot = 5.9471 EKtot = 3.0751 EPtot = 2.8719 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9080 EAMBER (non-restraint) = -0.0361 ------------------------------------------------------------------------------ NSTEP = 6439 TIME(PS) = 6.439 TEMP(K) = 532.21 PRESS = 0.0 Etot = 6.0422 EKtot = 3.1728 EPtot = 2.8694 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9055 EAMBER (non-restraint) = -0.0361 ------------------------------------------------------------------------------ NSTEP = 6440 TIME(PS) = 6.440 TEMP(K) = 550.80 PRESS = 0.0 Etot = 6.1501 EKtot = 3.2836 EPtot = 2.8664 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9025 EAMBER (non-restraint) = -0.0361 ------------------------------------------------------------------------------ NSTEP = 6441 TIME(PS) = 6.441 TEMP(K) = 555.55 PRESS = 0.0 Etot = 6.1751 EKtot = 3.3119 EPtot = 2.8632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8992 EAMBER (non-restraint) = -0.0361 ------------------------------------------------------------------------------ NSTEP = 6442 TIME(PS) = 6.442 TEMP(K) = 562.21 PRESS = 0.0 Etot = 6.2117 EKtot = 3.3516 EPtot = 2.8601 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8962 EAMBER (non-restraint) = -0.0361 ------------------------------------------------------------------------------ NSTEP = 6443 TIME(PS) = 6.443 TEMP(K) = 558.56 PRESS = 0.0 Etot = 6.1870 EKtot = 3.3299 EPtot = 2.8571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8932 EAMBER (non-restraint) = -0.0361 ------------------------------------------------------------------------------ NSTEP = 6444 TIME(PS) = 6.444 TEMP(K) = 553.03 PRESS = 0.0 Etot = 6.1507 EKtot = 3.2969 EPtot = 2.8538 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8899 EAMBER (non-restraint) = -0.0361 ------------------------------------------------------------------------------ NSTEP = 6445 TIME(PS) = 6.445 TEMP(K) = 578.94 PRESS = 0.0 Etot = 6.3018 EKtot = 3.4514 EPtot = 2.8504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8865 EAMBER (non-restraint) = -0.0361 ------------------------------------------------------------------------------ NSTEP = 6446 TIME(PS) = 6.446 TEMP(K) = 594.73 PRESS = 0.0 Etot = 6.3925 EKtot = 3.5455 EPtot = 2.8469 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8831 EAMBER (non-restraint) = -0.0361 ------------------------------------------------------------------------------ NSTEP = 6447 TIME(PS) = 6.447 TEMP(K) = 600.69 PRESS = 0.0 Etot = 6.4246 EKtot = 3.5811 EPtot = 2.8435 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8796 EAMBER (non-restraint) = -0.0362 ------------------------------------------------------------------------------ NSTEP = 6448 TIME(PS) = 6.448 TEMP(K) = 611.41 PRESS = 0.0 Etot = 6.4847 EKtot = 3.6450 EPtot = 2.8397 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8759 EAMBER (non-restraint) = -0.0362 ------------------------------------------------------------------------------ NSTEP = 6449 TIME(PS) = 6.449 TEMP(K) = 591.24 PRESS = 0.0 Etot = 6.3609 EKtot = 3.5247 EPtot = 2.8362 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8724 EAMBER (non-restraint) = -0.0362 ------------------------------------------------------------------------------ NSTEP = 6450 TIME(PS) = 6.450 TEMP(K) = 567.27 PRESS = 0.0 Etot = 6.2144 EKtot = 3.3818 EPtot = 2.8326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8688 EAMBER (non-restraint) = -0.0362 ------------------------------------------------------------------------------ NSTEP = 6451 TIME(PS) = 6.451 TEMP(K) = 569.78 PRESS = 0.0 Etot = 6.2262 EKtot = 3.3968 EPtot = 2.8294 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8656 EAMBER (non-restraint) = -0.0362 ------------------------------------------------------------------------------ NSTEP = 6452 TIME(PS) = 6.452 TEMP(K) = 593.26 PRESS = 0.0 Etot = 6.3627 EKtot = 3.5368 EPtot = 2.8259 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8621 EAMBER (non-restraint) = -0.0362 ------------------------------------------------------------------------------ NSTEP = 6453 TIME(PS) = 6.453 TEMP(K) = 612.39 PRESS = 0.0 Etot = 6.4731 EKtot = 3.6508 EPtot = 2.8223 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0363 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8586 EAMBER (non-restraint) = -0.0363 ------------------------------------------------------------------------------ NSTEP = 6454 TIME(PS) = 6.454 TEMP(K) = 608.34 PRESS = 0.0 Etot = 6.4450 EKtot = 3.6267 EPtot = 2.8184 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0363 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8547 EAMBER (non-restraint) = -0.0363 ------------------------------------------------------------------------------ NSTEP = 6455 TIME(PS) = 6.455 TEMP(K) = 598.19 PRESS = 0.0 Etot = 6.3807 EKtot = 3.5662 EPtot = 2.8145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0363 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8509 EAMBER (non-restraint) = -0.0363 ------------------------------------------------------------------------------ NSTEP = 6456 TIME(PS) = 6.456 TEMP(K) = 609.25 PRESS = 0.0 Etot = 6.4428 EKtot = 3.6321 EPtot = 2.8108 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0363 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8471 EAMBER (non-restraint) = -0.0363 ------------------------------------------------------------------------------ NSTEP = 6457 TIME(PS) = 6.457 TEMP(K) = 612.05 PRESS = 0.0 Etot = 6.4557 EKtot = 3.6488 EPtot = 2.8069 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0364 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8432 EAMBER (non-restraint) = -0.0364 ------------------------------------------------------------------------------ NSTEP = 6458 TIME(PS) = 6.458 TEMP(K) = 612.19 PRESS = 0.0 Etot = 6.4524 EKtot = 3.6496 EPtot = 2.8028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0364 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8392 EAMBER (non-restraint) = -0.0364 ------------------------------------------------------------------------------ NSTEP = 6459 TIME(PS) = 6.459 TEMP(K) = 627.38 PRESS = 0.0 Etot = 6.5388 EKtot = 3.7402 EPtot = 2.7986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0364 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8350 EAMBER (non-restraint) = -0.0364 ------------------------------------------------------------------------------ NSTEP = 6460 TIME(PS) = 6.460 TEMP(K) = 640.37 PRESS = 0.0 Etot = 6.6117 EKtot = 3.8176 EPtot = 2.7941 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0364 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8305 EAMBER (non-restraint) = -0.0364 ------------------------------------------------------------------------------ NSTEP = 6461 TIME(PS) = 6.461 TEMP(K) = 642.18 PRESS = 0.0 Etot = 6.6179 EKtot = 3.8284 EPtot = 2.7895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0365 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8260 EAMBER (non-restraint) = -0.0365 ------------------------------------------------------------------------------ NSTEP = 6462 TIME(PS) = 6.462 TEMP(K) = 624.37 PRESS = 0.0 Etot = 6.5074 EKtot = 3.7222 EPtot = 2.7852 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0365 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8217 EAMBER (non-restraint) = -0.0365 ------------------------------------------------------------------------------ NSTEP = 6463 TIME(PS) = 6.463 TEMP(K) = 611.41 PRESS = 0.0 Etot = 6.4261 EKtot = 3.6450 EPtot = 2.7812 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0365 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8177 EAMBER (non-restraint) = -0.0365 ------------------------------------------------------------------------------ NSTEP = 6464 TIME(PS) = 6.464 TEMP(K) = 612.29 PRESS = 0.0 Etot = 6.4273 EKtot = 3.6502 EPtot = 2.7771 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0365 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8137 EAMBER (non-restraint) = -0.0365 ------------------------------------------------------------------------------ NSTEP = 6465 TIME(PS) = 6.465 TEMP(K) = 616.09 PRESS = 0.0 Etot = 6.4458 EKtot = 3.6729 EPtot = 2.7729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8095 EAMBER (non-restraint) = -0.0366 ------------------------------------------------------------------------------ NSTEP = 6466 TIME(PS) = 6.466 TEMP(K) = 623.88 PRESS = 0.0 Etot = 6.4880 EKtot = 3.7193 EPtot = 2.7687 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8053 EAMBER (non-restraint) = -0.0366 ------------------------------------------------------------------------------ NSTEP = 6467 TIME(PS) = 6.467 TEMP(K) = 641.11 PRESS = 0.0 Etot = 6.5865 EKtot = 3.8220 EPtot = 2.7645 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8011 EAMBER (non-restraint) = -0.0366 ------------------------------------------------------------------------------ NSTEP = 6468 TIME(PS) = 6.468 TEMP(K) = 657.68 PRESS = 0.0 Etot = 6.6809 EKtot = 3.9208 EPtot = 2.7601 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7967 EAMBER (non-restraint) = -0.0366 ------------------------------------------------------------------------------ NSTEP = 6469 TIME(PS) = 6.469 TEMP(K) = 665.53 PRESS = 0.0 Etot = 6.7232 EKtot = 3.9676 EPtot = 2.7556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7922 EAMBER (non-restraint) = -0.0366 ------------------------------------------------------------------------------ NSTEP = 6470 TIME(PS) = 6.470 TEMP(K) = 667.88 PRESS = 0.0 Etot = 6.7328 EKtot = 3.9816 EPtot = 2.7512 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7879 EAMBER (non-restraint) = -0.0367 ------------------------------------------------------------------------------ NSTEP = 6471 TIME(PS) = 6.471 TEMP(K) = 673.57 PRESS = 0.0 Etot = 6.7625 EKtot = 4.0155 EPtot = 2.7470 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7836 EAMBER (non-restraint) = -0.0367 ------------------------------------------------------------------------------ NSTEP = 6472 TIME(PS) = 6.472 TEMP(K) = 659.44 PRESS = 0.0 Etot = 6.6742 EKtot = 3.9313 EPtot = 2.7429 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7796 EAMBER (non-restraint) = -0.0367 ------------------------------------------------------------------------------ NSTEP = 6473 TIME(PS) = 6.473 TEMP(K) = 645.34 PRESS = 0.0 Etot = 6.5862 EKtot = 3.8473 EPtot = 2.7389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7756 EAMBER (non-restraint) = -0.0367 ------------------------------------------------------------------------------ NSTEP = 6474 TIME(PS) = 6.474 TEMP(K) = 659.73 PRESS = 0.0 Etot = 6.6679 EKtot = 3.9330 EPtot = 2.7349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7716 EAMBER (non-restraint) = -0.0367 ------------------------------------------------------------------------------ NSTEP = 6475 TIME(PS) = 6.475 TEMP(K) = 672.91 PRESS = 0.0 Etot = 6.7425 EKtot = 4.0116 EPtot = 2.7309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7676 EAMBER (non-restraint) = -0.0367 ------------------------------------------------------------------------------ NSTEP = 6476 TIME(PS) = 6.476 TEMP(K) = 678.21 PRESS = 0.0 Etot = 6.7700 EKtot = 4.0432 EPtot = 2.7268 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7635 EAMBER (non-restraint) = -0.0367 ------------------------------------------------------------------------------ NSTEP = 6477 TIME(PS) = 6.477 TEMP(K) = 666.18 PRESS = 0.0 Etot = 6.6941 EKtot = 3.9715 EPtot = 2.7226 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7594 EAMBER (non-restraint) = -0.0368 ------------------------------------------------------------------------------ NSTEP = 6478 TIME(PS) = 6.478 TEMP(K) = 650.23 PRESS = 0.0 Etot = 6.5949 EKtot = 3.8764 EPtot = 2.7186 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7553 EAMBER (non-restraint) = -0.0368 ------------------------------------------------------------------------------ NSTEP = 6479 TIME(PS) = 6.479 TEMP(K) = 640.87 PRESS = 0.0 Etot = 6.5352 EKtot = 3.8206 EPtot = 2.7147 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7514 EAMBER (non-restraint) = -0.0368 ------------------------------------------------------------------------------ NSTEP = 6480 TIME(PS) = 6.480 TEMP(K) = 631.93 PRESS = 0.0 Etot = 6.4782 EKtot = 3.7673 EPtot = 2.7109 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7477 EAMBER (non-restraint) = -0.0368 ------------------------------------------------------------------------------ NSTEP = 6481 TIME(PS) = 6.481 TEMP(K) = 600.98 PRESS = 0.0 Etot = 6.2896 EKtot = 3.5828 EPtot = 2.7068 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7436 EAMBER (non-restraint) = -0.0368 ------------------------------------------------------------------------------ NSTEP = 6482 TIME(PS) = 6.482 TEMP(K) = 579.11 PRESS = 0.0 Etot = 6.1552 EKtot = 3.4524 EPtot = 2.7028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7397 EAMBER (non-restraint) = -0.0368 ------------------------------------------------------------------------------ NSTEP = 6483 TIME(PS) = 6.483 TEMP(K) = 589.55 PRESS = 0.0 Etot = 6.2132 EKtot = 3.5146 EPtot = 2.6986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7354 EAMBER (non-restraint) = -0.0368 ------------------------------------------------------------------------------ NSTEP = 6484 TIME(PS) = 6.484 TEMP(K) = 613.21 PRESS = 0.0 Etot = 6.3500 EKtot = 3.6557 EPtot = 2.6943 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7312 EAMBER (non-restraint) = -0.0368 ------------------------------------------------------------------------------ NSTEP = 6485 TIME(PS) = 6.485 TEMP(K) = 627.01 PRESS = 0.0 Etot = 6.4281 EKtot = 3.7380 EPtot = 2.6901 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7270 EAMBER (non-restraint) = -0.0369 ------------------------------------------------------------------------------ NSTEP = 6486 TIME(PS) = 6.486 TEMP(K) = 637.73 PRESS = 0.0 Etot = 6.4880 EKtot = 3.8019 EPtot = 2.6861 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7230 EAMBER (non-restraint) = -0.0369 ------------------------------------------------------------------------------ NSTEP = 6487 TIME(PS) = 6.487 TEMP(K) = 666.07 PRESS = 0.0 Etot = 6.6527 EKtot = 3.9708 EPtot = 2.6819 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7187 EAMBER (non-restraint) = -0.0369 ------------------------------------------------------------------------------ NSTEP = 6488 TIME(PS) = 6.488 TEMP(K) = 682.56 PRESS = 0.0 Etot = 6.7470 EKtot = 4.0691 EPtot = 2.6779 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7148 EAMBER (non-restraint) = -0.0369 ------------------------------------------------------------------------------ NSTEP = 6489 TIME(PS) = 6.489 TEMP(K) = 703.33 PRESS = 0.0 Etot = 6.8668 EKtot = 4.1929 EPtot = 2.6739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7108 EAMBER (non-restraint) = -0.0369 ------------------------------------------------------------------------------ NSTEP = 6490 TIME(PS) = 6.490 TEMP(K) = 722.67 PRESS = 0.0 Etot = 6.9782 EKtot = 4.3082 EPtot = 2.6699 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7068 EAMBER (non-restraint) = -0.0369 ------------------------------------------------------------------------------ NSTEP = 6491 TIME(PS) = 6.491 TEMP(K) = 737.06 PRESS = 0.0 Etot = 7.0602 EKtot = 4.3941 EPtot = 2.6661 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7030 EAMBER (non-restraint) = -0.0369 ------------------------------------------------------------------------------ NSTEP = 6492 TIME(PS) = 6.492 TEMP(K) = 751.73 PRESS = 0.0 Etot = 7.1434 EKtot = 4.4815 EPtot = 2.6619 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6988 EAMBER (non-restraint) = -0.0369 ------------------------------------------------------------------------------ NSTEP = 6493 TIME(PS) = 6.493 TEMP(K) = 759.85 PRESS = 0.0 Etot = 7.1877 EKtot = 4.5299 EPtot = 2.6578 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6947 EAMBER (non-restraint) = -0.0369 ------------------------------------------------------------------------------ NSTEP = 6494 TIME(PS) = 6.494 TEMP(K) = 795.83 PRESS = 0.0 Etot = 7.3984 EKtot = 4.7444 EPtot = 2.6540 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6909 EAMBER (non-restraint) = -0.0369 ------------------------------------------------------------------------------ NSTEP = 6495 TIME(PS) = 6.495 TEMP(K) = 832.70 PRESS = 0.0 Etot = 7.6142 EKtot = 4.9642 EPtot = 2.6500 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6869 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6496 TIME(PS) = 6.496 TEMP(K) = 848.94 PRESS = 0.0 Etot = 7.7069 EKtot = 5.0610 EPtot = 2.6459 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6829 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6497 TIME(PS) = 6.497 TEMP(K) = 859.25 PRESS = 0.0 Etot = 7.7644 EKtot = 5.1225 EPtot = 2.6419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6789 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6498 TIME(PS) = 6.498 TEMP(K) = 848.08 PRESS = 0.0 Etot = 7.6939 EKtot = 5.0559 EPtot = 2.6380 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6750 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6499 TIME(PS) = 6.499 TEMP(K) = 819.98 PRESS = 0.0 Etot = 7.5224 EKtot = 4.8884 EPtot = 2.6340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6710 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 6.500 TEMP(K) = 802.98 PRESS = 0.0 Etot = 7.4170 EKtot = 4.7871 EPtot = 2.6299 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6669 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6501 TIME(PS) = 6.501 TEMP(K) = 816.34 PRESS = 0.0 Etot = 7.4926 EKtot = 4.8667 EPtot = 2.6260 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6630 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6502 TIME(PS) = 6.502 TEMP(K) = 815.45 PRESS = 0.0 Etot = 7.4833 EKtot = 4.8614 EPtot = 2.6220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6590 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6503 TIME(PS) = 6.503 TEMP(K) = 795.81 PRESS = 0.0 Etot = 7.3624 EKtot = 4.7443 EPtot = 2.6181 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6551 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6504 TIME(PS) = 6.504 TEMP(K) = 773.01 PRESS = 0.0 Etot = 7.2224 EKtot = 4.6083 EPtot = 2.6141 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6511 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6505 TIME(PS) = 6.505 TEMP(K) = 759.00 PRESS = 0.0 Etot = 7.1349 EKtot = 4.5248 EPtot = 2.6100 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6470 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6506 TIME(PS) = 6.506 TEMP(K) = 752.97 PRESS = 0.0 Etot = 7.0947 EKtot = 4.4889 EPtot = 2.6058 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6429 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6507 TIME(PS) = 6.507 TEMP(K) = 736.93 PRESS = 0.0 Etot = 6.9950 EKtot = 4.3932 EPtot = 2.6017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6388 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6508 TIME(PS) = 6.508 TEMP(K) = 746.19 PRESS = 0.0 Etot = 7.0461 EKtot = 4.4485 EPtot = 2.5977 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6347 EAMBER (non-restraint) = -0.0370 ------------------------------------------------------------------------------ NSTEP = 6509 TIME(PS) = 6.509 TEMP(K) = 772.97 PRESS = 0.0 Etot = 7.2016 EKtot = 4.6081 EPtot = 2.5935 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6306 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6510 TIME(PS) = 6.510 TEMP(K) = 778.05 PRESS = 0.0 Etot = 7.2279 EKtot = 4.6384 EPtot = 2.5895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6266 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6511 TIME(PS) = 6.511 TEMP(K) = 787.94 PRESS = 0.0 Etot = 7.2827 EKtot = 4.6973 EPtot = 2.5854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6224 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6512 TIME(PS) = 6.512 TEMP(K) = 802.62 PRESS = 0.0 Etot = 7.3662 EKtot = 4.7849 EPtot = 2.5813 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6183 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6513 TIME(PS) = 6.513 TEMP(K) = 796.45 PRESS = 0.0 Etot = 7.3253 EKtot = 4.7481 EPtot = 2.5772 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6143 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6514 TIME(PS) = 6.514 TEMP(K) = 789.11 PRESS = 0.0 Etot = 7.2775 EKtot = 4.7044 EPtot = 2.5731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6102 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6515 TIME(PS) = 6.515 TEMP(K) = 793.58 PRESS = 0.0 Etot = 7.3002 EKtot = 4.7310 EPtot = 2.5692 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6063 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6516 TIME(PS) = 6.516 TEMP(K) = 797.85 PRESS = 0.0 Etot = 7.3217 EKtot = 4.7564 EPtot = 2.5652 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6023 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6517 TIME(PS) = 6.517 TEMP(K) = 787.26 PRESS = 0.0 Etot = 7.2544 EKtot = 4.6933 EPtot = 2.5611 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5982 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6518 TIME(PS) = 6.518 TEMP(K) = 775.41 PRESS = 0.0 Etot = 7.1799 EKtot = 4.6227 EPtot = 2.5572 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5943 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6519 TIME(PS) = 6.519 TEMP(K) = 773.66 PRESS = 0.0 Etot = 7.1654 EKtot = 4.6122 EPtot = 2.5532 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5903 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6520 TIME(PS) = 6.520 TEMP(K) = 759.36 PRESS = 0.0 Etot = 7.0763 EKtot = 4.5270 EPtot = 2.5493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5864 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6521 TIME(PS) = 6.521 TEMP(K) = 730.97 PRESS = 0.0 Etot = 6.9033 EKtot = 4.3577 EPtot = 2.5456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5827 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6522 TIME(PS) = 6.522 TEMP(K) = 721.96 PRESS = 0.0 Etot = 6.8460 EKtot = 4.3040 EPtot = 2.5420 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5792 EAMBER (non-restraint) = -0.0371 ------------------------------------------------------------------------------ NSTEP = 6523 TIME(PS) = 6.523 TEMP(K) = 716.14 PRESS = 0.0 Etot = 6.8079 EKtot = 4.2693 EPtot = 2.5386 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5757 EAMBER (non-restraint) = -0.0372 ------------------------------------------------------------------------------ NSTEP = 6524 TIME(PS) = 6.524 TEMP(K) = 715.78 PRESS = 0.0 Etot = 6.8023 EKtot = 4.2672 EPtot = 2.5352 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5723 EAMBER (non-restraint) = -0.0372 ------------------------------------------------------------------------------ NSTEP = 6525 TIME(PS) = 6.525 TEMP(K) = 726.24 PRESS = 0.0 Etot = 6.8608 EKtot = 4.3295 EPtot = 2.5313 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5684 EAMBER (non-restraint) = -0.0372 ------------------------------------------------------------------------------ NSTEP = 6526 TIME(PS) = 6.526 TEMP(K) = 731.22 PRESS = 0.0 Etot = 6.8865 EKtot = 4.3592 EPtot = 2.5273 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5644 EAMBER (non-restraint) = -0.0372 ------------------------------------------------------------------------------ NSTEP = 6527 TIME(PS) = 6.527 TEMP(K) = 739.73 PRESS = 0.0 Etot = 6.9333 EKtot = 4.4100 EPtot = 2.5233 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5605 EAMBER (non-restraint) = -0.0372 ------------------------------------------------------------------------------ NSTEP = 6528 TIME(PS) = 6.528 TEMP(K) = 747.98 PRESS = 0.0 Etot = 6.9785 EKtot = 4.4592 EPtot = 2.5193 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5565 EAMBER (non-restraint) = -0.0372 ------------------------------------------------------------------------------ NSTEP = 6529 TIME(PS) = 6.529 TEMP(K) = 750.93 PRESS = 0.0 Etot = 6.9921 EKtot = 4.4767 EPtot = 2.5154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5526 EAMBER (non-restraint) = -0.0372 ------------------------------------------------------------------------------ NSTEP = 6530 TIME(PS) = 6.530 TEMP(K) = 757.63 PRESS = 0.0 Etot = 7.0281 EKtot = 4.5167 EPtot = 2.5115 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5487 EAMBER (non-restraint) = -0.0372 ------------------------------------------------------------------------------ NSTEP = 6531 TIME(PS) = 6.531 TEMP(K) = 759.12 PRESS = 0.0 Etot = 7.0329 EKtot = 4.5255 EPtot = 2.5073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5446 EAMBER (non-restraint) = -0.0372 ------------------------------------------------------------------------------ NSTEP = 6532 TIME(PS) = 6.532 TEMP(K) = 757.04 PRESS = 0.0 Etot = 7.0160 EKtot = 4.5131 EPtot = 2.5028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5401 EAMBER (non-restraint) = -0.0372 ------------------------------------------------------------------------------ NSTEP = 6533 TIME(PS) = 6.533 TEMP(K) = 765.26 PRESS = 0.0 Etot = 7.0606 EKtot = 4.5622 EPtot = 2.4985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5357 EAMBER (non-restraint) = -0.0372 ------------------------------------------------------------------------------ NSTEP = 6534 TIME(PS) = 6.534 TEMP(K) = 769.41 PRESS = 0.0 Etot = 7.0810 EKtot = 4.5869 EPtot = 2.4942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5314 EAMBER (non-restraint) = -0.0372 ------------------------------------------------------------------------------ NSTEP = 6535 TIME(PS) = 6.535 TEMP(K) = 765.26 PRESS = 0.0 Etot = 7.0520 EKtot = 4.5622 EPtot = 2.4898 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5270 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6536 TIME(PS) = 6.536 TEMP(K) = 786.07 PRESS = 0.0 Etot = 7.1720 EKtot = 4.6862 EPtot = 2.4858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5231 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6537 TIME(PS) = 6.537 TEMP(K) = 787.66 PRESS = 0.0 Etot = 7.1774 EKtot = 4.6957 EPtot = 2.4817 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5190 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6538 TIME(PS) = 6.538 TEMP(K) = 774.19 PRESS = 0.0 Etot = 7.0933 EKtot = 4.6154 EPtot = 2.4779 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5151 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6539 TIME(PS) = 6.539 TEMP(K) = 771.27 PRESS = 0.0 Etot = 7.0719 EKtot = 4.5980 EPtot = 2.4739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5112 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6540 TIME(PS) = 6.540 TEMP(K) = 740.84 PRESS = 0.0 Etot = 6.8867 EKtot = 4.4166 EPtot = 2.4701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5074 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6541 TIME(PS) = 6.541 TEMP(K) = 712.56 PRESS = 0.0 Etot = 6.7143 EKtot = 4.2480 EPtot = 2.4663 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5036 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6542 TIME(PS) = 6.542 TEMP(K) = 714.77 PRESS = 0.0 Etot = 6.7237 EKtot = 4.2611 EPtot = 2.4625 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4998 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6543 TIME(PS) = 6.543 TEMP(K) = 722.05 PRESS = 0.0 Etot = 6.7632 EKtot = 4.3046 EPtot = 2.4587 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4960 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6544 TIME(PS) = 6.544 TEMP(K) = 715.96 PRESS = 0.0 Etot = 6.7229 EKtot = 4.2683 EPtot = 2.4547 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4919 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6545 TIME(PS) = 6.545 TEMP(K) = 729.11 PRESS = 0.0 Etot = 6.7971 EKtot = 4.3467 EPtot = 2.4505 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4878 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6546 TIME(PS) = 6.546 TEMP(K) = 747.71 PRESS = 0.0 Etot = 6.9040 EKtot = 4.4575 EPtot = 2.4465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4838 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6547 TIME(PS) = 6.547 TEMP(K) = 761.29 PRESS = 0.0 Etot = 6.9807 EKtot = 4.5385 EPtot = 2.4422 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4795 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6548 TIME(PS) = 6.548 TEMP(K) = 791.25 PRESS = 0.0 Etot = 7.1551 EKtot = 4.7171 EPtot = 2.4380 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4753 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6549 TIME(PS) = 6.549 TEMP(K) = 807.91 PRESS = 0.0 Etot = 7.2503 EKtot = 4.8164 EPtot = 2.4339 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4712 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6550 TIME(PS) = 6.550 TEMP(K) = 818.57 PRESS = 0.0 Etot = 7.3099 EKtot = 4.8799 EPtot = 2.4300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4673 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6551 TIME(PS) = 6.551 TEMP(K) = 840.65 PRESS = 0.0 Etot = 7.4379 EKtot = 5.0116 EPtot = 2.4263 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4637 EAMBER (non-restraint) = -0.0373 ------------------------------------------------------------------------------ NSTEP = 6552 TIME(PS) = 6.552 TEMP(K) = 840.11 PRESS = 0.0 Etot = 7.4311 EKtot = 5.0084 EPtot = 2.4227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0374 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4601 EAMBER (non-restraint) = -0.0374 ------------------------------------------------------------------------------ NSTEP = 6553 TIME(PS) = 6.553 TEMP(K) = 823.61 PRESS = 0.0 Etot = 7.3293 EKtot = 4.9100 EPtot = 2.4193 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0374 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4567 EAMBER (non-restraint) = -0.0374 ------------------------------------------------------------------------------ NSTEP = 6554 TIME(PS) = 6.554 TEMP(K) = 820.19 PRESS = 0.0 Etot = 7.3059 EKtot = 4.8896 EPtot = 2.4163 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0374 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4537 EAMBER (non-restraint) = -0.0374 ------------------------------------------------------------------------------ NSTEP = 6555 TIME(PS) = 6.555 TEMP(K) = 817.76 PRESS = 0.0 Etot = 7.2885 EKtot = 4.8752 EPtot = 2.4134 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0374 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4508 EAMBER (non-restraint) = -0.0374 ------------------------------------------------------------------------------ NSTEP = 6556 TIME(PS) = 6.556 TEMP(K) = 799.82 PRESS = 0.0 Etot = 7.1787 EKtot = 4.7682 EPtot = 2.4105 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0374 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4479 EAMBER (non-restraint) = -0.0374 ------------------------------------------------------------------------------ NSTEP = 6557 TIME(PS) = 6.557 TEMP(K) = 774.28 PRESS = 0.0 Etot = 7.0236 EKtot = 4.6159 EPtot = 2.4076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0374 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4450 EAMBER (non-restraint) = -0.0374 ------------------------------------------------------------------------------ NSTEP = 6558 TIME(PS) = 6.558 TEMP(K) = 770.31 PRESS = 0.0 Etot = 6.9970 EKtot = 4.5923 EPtot = 2.4048 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0374 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4422 EAMBER (non-restraint) = -0.0374 ------------------------------------------------------------------------------ NSTEP = 6559 TIME(PS) = 6.559 TEMP(K) = 774.44 PRESS = 0.0 Etot = 7.0187 EKtot = 4.6169 EPtot = 2.4018 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0374 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4392 EAMBER (non-restraint) = -0.0374 ------------------------------------------------------------------------------ NSTEP = 6560 TIME(PS) = 6.560 TEMP(K) = 792.10 PRESS = 0.0 Etot = 7.1212 EKtot = 4.7222 EPtot = 2.3991 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0374 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4365 EAMBER (non-restraint) = -0.0374 ------------------------------------------------------------------------------ NSTEP = 6561 TIME(PS) = 6.561 TEMP(K) = 801.62 PRESS = 0.0 Etot = 7.1752 EKtot = 4.7789 EPtot = 2.3963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0374 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4337 EAMBER (non-restraint) = -0.0374 ------------------------------------------------------------------------------ NSTEP = 6562 TIME(PS) = 6.562 TEMP(K) = 799.85 PRESS = 0.0 Etot = 7.1622 EKtot = 4.7684 EPtot = 2.3938 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4312 EAMBER (non-restraint) = -0.0375 ------------------------------------------------------------------------------ NSTEP = 6563 TIME(PS) = 6.563 TEMP(K) = 811.53 PRESS = 0.0 Etot = 7.2293 EKtot = 4.8380 EPtot = 2.3913 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4288 EAMBER (non-restraint) = -0.0375 ------------------------------------------------------------------------------ NSTEP = 6564 TIME(PS) = 6.564 TEMP(K) = 796.72 PRESS = 0.0 Etot = 7.1385 EKtot = 4.7497 EPtot = 2.3888 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4263 EAMBER (non-restraint) = -0.0375 ------------------------------------------------------------------------------ NSTEP = 6565 TIME(PS) = 6.565 TEMP(K) = 746.98 PRESS = 0.0 Etot = 6.8392 EKtot = 4.4532 EPtot = 2.3860 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4235 EAMBER (non-restraint) = -0.0375 ------------------------------------------------------------------------------ NSTEP = 6566 TIME(PS) = 6.566 TEMP(K) = 728.67 PRESS = 0.0 Etot = 6.7269 EKtot = 4.3440 EPtot = 2.3829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4204 EAMBER (non-restraint) = -0.0375 ------------------------------------------------------------------------------ NSTEP = 6567 TIME(PS) = 6.567 TEMP(K) = 748.60 PRESS = 0.0 Etot = 6.8424 EKtot = 4.4628 EPtot = 2.3796 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4171 EAMBER (non-restraint) = -0.0375 ------------------------------------------------------------------------------ NSTEP = 6568 TIME(PS) = 6.568 TEMP(K) = 751.15 PRESS = 0.0 Etot = 6.8543 EKtot = 4.4780 EPtot = 2.3763 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0376 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4138 EAMBER (non-restraint) = -0.0376 ------------------------------------------------------------------------------ NSTEP = 6569 TIME(PS) = 6.569 TEMP(K) = 744.85 PRESS = 0.0 Etot = 6.8135 EKtot = 4.4405 EPtot = 2.3730 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0376 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4106 EAMBER (non-restraint) = -0.0376 ------------------------------------------------------------------------------ NSTEP = 6570 TIME(PS) = 6.570 TEMP(K) = 742.96 PRESS = 0.0 Etot = 6.7991 EKtot = 4.4292 EPtot = 2.3699 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0376 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4074 EAMBER (non-restraint) = -0.0376 ------------------------------------------------------------------------------ NSTEP = 6571 TIME(PS) = 6.571 TEMP(K) = 756.87 PRESS = 0.0 Etot = 6.8787 EKtot = 4.5121 EPtot = 2.3666 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0376 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4042 EAMBER (non-restraint) = -0.0376 ------------------------------------------------------------------------------ NSTEP = 6572 TIME(PS) = 6.572 TEMP(K) = 776.53 PRESS = 0.0 Etot = 6.9925 EKtot = 4.6293 EPtot = 2.3631 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0376 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4008 EAMBER (non-restraint) = -0.0376 ------------------------------------------------------------------------------ NSTEP = 6573 TIME(PS) = 6.573 TEMP(K) = 781.86 PRESS = 0.0 Etot = 7.0207 EKtot = 4.6611 EPtot = 2.3596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3972 EAMBER (non-restraint) = -0.0377 ------------------------------------------------------------------------------ NSTEP = 6574 TIME(PS) = 6.574 TEMP(K) = 790.77 PRESS = 0.0 Etot = 7.0705 EKtot = 4.7143 EPtot = 2.3562 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3939 EAMBER (non-restraint) = -0.0377 ------------------------------------------------------------------------------ NSTEP = 6575 TIME(PS) = 6.575 TEMP(K) = 787.74 PRESS = 0.0 Etot = 7.0490 EKtot = 4.6962 EPtot = 2.3528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3905 EAMBER (non-restraint) = -0.0377 ------------------------------------------------------------------------------ NSTEP = 6576 TIME(PS) = 6.576 TEMP(K) = 759.52 PRESS = 0.0 Etot = 6.8773 EKtot = 4.5279 EPtot = 2.3494 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3871 EAMBER (non-restraint) = -0.0377 ------------------------------------------------------------------------------ NSTEP = 6577 TIME(PS) = 6.577 TEMP(K) = 746.57 PRESS = 0.0 Etot = 6.7969 EKtot = 4.4507 EPtot = 2.3462 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0378 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3839 EAMBER (non-restraint) = -0.0378 ------------------------------------------------------------------------------ NSTEP = 6578 TIME(PS) = 6.578 TEMP(K) = 741.74 PRESS = 0.0 Etot = 6.7648 EKtot = 4.4220 EPtot = 2.3429 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0378 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3807 EAMBER (non-restraint) = -0.0378 ------------------------------------------------------------------------------ NSTEP = 6579 TIME(PS) = 6.579 TEMP(K) = 736.85 PRESS = 0.0 Etot = 6.7322 EKtot = 4.3928 EPtot = 2.3394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0378 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3772 EAMBER (non-restraint) = -0.0378 ------------------------------------------------------------------------------ NSTEP = 6580 TIME(PS) = 6.580 TEMP(K) = 737.88 PRESS = 0.0 Etot = 6.7348 EKtot = 4.3989 EPtot = 2.3359 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0378 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3737 EAMBER (non-restraint) = -0.0378 ------------------------------------------------------------------------------ NSTEP = 6581 TIME(PS) = 6.581 TEMP(K) = 752.64 PRESS = 0.0 Etot = 6.8193 EKtot = 4.4869 EPtot = 2.3324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0379 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3703 EAMBER (non-restraint) = -0.0379 ------------------------------------------------------------------------------ NSTEP = 6582 TIME(PS) = 6.582 TEMP(K) = 763.77 PRESS = 0.0 Etot = 6.8822 EKtot = 4.5533 EPtot = 2.3289 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0379 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3668 EAMBER (non-restraint) = -0.0379 ------------------------------------------------------------------------------ NSTEP = 6583 TIME(PS) = 6.583 TEMP(K) = 764.78 PRESS = 0.0 Etot = 6.8848 EKtot = 4.5593 EPtot = 2.3256 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0379 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3635 EAMBER (non-restraint) = -0.0379 ------------------------------------------------------------------------------ NSTEP = 6584 TIME(PS) = 6.584 TEMP(K) = 780.58 PRESS = 0.0 Etot = 6.9754 EKtot = 4.6535 EPtot = 2.3219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0380 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3599 EAMBER (non-restraint) = -0.0380 ------------------------------------------------------------------------------ NSTEP = 6585 TIME(PS) = 6.585 TEMP(K) = 786.19 PRESS = 0.0 Etot = 7.0053 EKtot = 4.6869 EPtot = 2.3184 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0380 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3564 EAMBER (non-restraint) = -0.0380 ------------------------------------------------------------------------------ NSTEP = 6586 TIME(PS) = 6.586 TEMP(K) = 785.64 PRESS = 0.0 Etot = 6.9984 EKtot = 4.6836 EPtot = 2.3148 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0380 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3528 EAMBER (non-restraint) = -0.0380 ------------------------------------------------------------------------------ NSTEP = 6587 TIME(PS) = 6.587 TEMP(K) = 783.12 PRESS = 0.0 Etot = 6.9797 EKtot = 4.6686 EPtot = 2.3110 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3491 EAMBER (non-restraint) = -0.0381 ------------------------------------------------------------------------------ NSTEP = 6588 TIME(PS) = 6.588 TEMP(K) = 777.15 PRESS = 0.0 Etot = 6.9405 EKtot = 4.6330 EPtot = 2.3075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3456 EAMBER (non-restraint) = -0.0381 ------------------------------------------------------------------------------ NSTEP = 6589 TIME(PS) = 6.589 TEMP(K) = 772.03 PRESS = 0.0 Etot = 6.9065 EKtot = 4.6025 EPtot = 2.3041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3422 EAMBER (non-restraint) = -0.0381 ------------------------------------------------------------------------------ NSTEP = 6590 TIME(PS) = 6.590 TEMP(K) = 748.21 PRESS = 0.0 Etot = 6.7612 EKtot = 4.4605 EPtot = 2.3007 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0382 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3389 EAMBER (non-restraint) = -0.0382 ------------------------------------------------------------------------------ NSTEP = 6591 TIME(PS) = 6.591 TEMP(K) = 724.89 PRESS = 0.0 Etot = 6.6187 EKtot = 4.3215 EPtot = 2.2972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0382 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3354 EAMBER (non-restraint) = -0.0382 ------------------------------------------------------------------------------ NSTEP = 6592 TIME(PS) = 6.592 TEMP(K) = 705.30 PRESS = 0.0 Etot = 6.4984 EKtot = 4.2047 EPtot = 2.2937 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0382 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3320 EAMBER (non-restraint) = -0.0382 ------------------------------------------------------------------------------ NSTEP = 6593 TIME(PS) = 6.593 TEMP(K) = 697.94 PRESS = 0.0 Etot = 6.4511 EKtot = 4.1608 EPtot = 2.2903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0383 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3285 EAMBER (non-restraint) = -0.0383 ------------------------------------------------------------------------------ NSTEP = 6594 TIME(PS) = 6.594 TEMP(K) = 689.82 PRESS = 0.0 Etot = 6.3989 EKtot = 4.1124 EPtot = 2.2865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0383 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3247 EAMBER (non-restraint) = -0.0383 ------------------------------------------------------------------------------ NSTEP = 6595 TIME(PS) = 6.595 TEMP(K) = 667.31 PRESS = 0.0 Etot = 6.2610 EKtot = 3.9782 EPtot = 2.2827 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0383 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3211 EAMBER (non-restraint) = -0.0383 ------------------------------------------------------------------------------ NSTEP = 6596 TIME(PS) = 6.596 TEMP(K) = 653.26 PRESS = 0.0 Etot = 6.1737 EKtot = 3.8945 EPtot = 2.2792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0384 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3176 EAMBER (non-restraint) = -0.0384 ------------------------------------------------------------------------------ NSTEP = 6597 TIME(PS) = 6.597 TEMP(K) = 643.18 PRESS = 0.0 Etot = 6.1100 EKtot = 3.8343 EPtot = 2.2757 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0384 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3141 EAMBER (non-restraint) = -0.0384 ------------------------------------------------------------------------------ NSTEP = 6598 TIME(PS) = 6.598 TEMP(K) = 645.80 PRESS = 0.0 Etot = 6.1217 EKtot = 3.8500 EPtot = 2.2717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0384 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3101 EAMBER (non-restraint) = -0.0384 ------------------------------------------------------------------------------ NSTEP = 6599 TIME(PS) = 6.599 TEMP(K) = 651.99 PRESS = 0.0 Etot = 6.1546 EKtot = 3.8869 EPtot = 2.2677 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0384 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3062 EAMBER (non-restraint) = -0.0384 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 6.600 TEMP(K) = 654.79 PRESS = 0.0 Etot = 6.1674 EKtot = 3.9036 EPtot = 2.2638 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0385 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3023 EAMBER (non-restraint) = -0.0385 ------------------------------------------------------------------------------ NSTEP = 6601 TIME(PS) = 6.601 TEMP(K) = 653.08 PRESS = 0.0 Etot = 6.1532 EKtot = 3.8934 EPtot = 2.2598 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0385 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2983 EAMBER (non-restraint) = -0.0385 ------------------------------------------------------------------------------ NSTEP = 6602 TIME(PS) = 6.602 TEMP(K) = 659.91 PRESS = 0.0 Etot = 6.1901 EKtot = 3.9341 EPtot = 2.2560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0385 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2946 EAMBER (non-restraint) = -0.0385 ------------------------------------------------------------------------------ NSTEP = 6603 TIME(PS) = 6.603 TEMP(K) = 687.29 PRESS = 0.0 Etot = 6.3494 EKtot = 4.0973 EPtot = 2.2521 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0386 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2907 EAMBER (non-restraint) = -0.0386 ------------------------------------------------------------------------------ NSTEP = 6604 TIME(PS) = 6.604 TEMP(K) = 715.35 PRESS = 0.0 Etot = 6.5128 EKtot = 4.2646 EPtot = 2.2482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0386 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2868 EAMBER (non-restraint) = -0.0386 ------------------------------------------------------------------------------ NSTEP = 6605 TIME(PS) = 6.605 TEMP(K) = 736.48 PRESS = 0.0 Etot = 6.6348 EKtot = 4.3906 EPtot = 2.2442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0387 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2829 EAMBER (non-restraint) = -0.0387 ------------------------------------------------------------------------------ NSTEP = 6606 TIME(PS) = 6.606 TEMP(K) = 744.44 PRESS = 0.0 Etot = 6.6785 EKtot = 4.4380 EPtot = 2.2405 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0387 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2792 EAMBER (non-restraint) = -0.0387 ------------------------------------------------------------------------------ NSTEP = 6607 TIME(PS) = 6.607 TEMP(K) = 761.86 PRESS = 0.0 Etot = 6.7789 EKtot = 4.5419 EPtot = 2.2370 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0387 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2757 EAMBER (non-restraint) = -0.0387 ------------------------------------------------------------------------------ NSTEP = 6608 TIME(PS) = 6.608 TEMP(K) = 788.14 PRESS = 0.0 Etot = 6.9319 EKtot = 4.6986 EPtot = 2.2333 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0388 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2721 EAMBER (non-restraint) = -0.0388 ------------------------------------------------------------------------------ NSTEP = 6609 TIME(PS) = 6.609 TEMP(K) = 795.67 PRESS = 0.0 Etot = 6.9731 EKtot = 4.7435 EPtot = 2.2297 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0388 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2685 EAMBER (non-restraint) = -0.0388 ------------------------------------------------------------------------------ NSTEP = 6610 TIME(PS) = 6.610 TEMP(K) = 780.33 PRESS = 0.0 Etot = 6.8781 EKtot = 4.6520 EPtot = 2.2261 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0388 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2649 EAMBER (non-restraint) = -0.0388 ------------------------------------------------------------------------------ NSTEP = 6611 TIME(PS) = 6.611 TEMP(K) = 751.80 PRESS = 0.0 Etot = 6.7046 EKtot = 4.4819 EPtot = 2.2226 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0389 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2615 EAMBER (non-restraint) = -0.0389 ------------------------------------------------------------------------------ NSTEP = 6612 TIME(PS) = 6.612 TEMP(K) = 721.54 PRESS = 0.0 Etot = 6.5207 EKtot = 4.3015 EPtot = 2.2192 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0389 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2582 EAMBER (non-restraint) = -0.0389 ------------------------------------------------------------------------------ NSTEP = 6613 TIME(PS) = 6.613 TEMP(K) = 684.65 PRESS = 0.0 Etot = 6.2976 EKtot = 4.0816 EPtot = 2.2160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2549 EAMBER (non-restraint) = -0.0390 ------------------------------------------------------------------------------ NSTEP = 6614 TIME(PS) = 6.614 TEMP(K) = 676.46 PRESS = 0.0 Etot = 6.2457 EKtot = 4.0328 EPtot = 2.2129 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2519 EAMBER (non-restraint) = -0.0390 ------------------------------------------------------------------------------ NSTEP = 6615 TIME(PS) = 6.615 TEMP(K) = 694.75 PRESS = 0.0 Etot = 6.3515 EKtot = 4.1418 EPtot = 2.2098 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2488 EAMBER (non-restraint) = -0.0390 ------------------------------------------------------------------------------ NSTEP = 6616 TIME(PS) = 6.616 TEMP(K) = 697.10 PRESS = 0.0 Etot = 6.3621 EKtot = 4.1558 EPtot = 2.2063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2454 EAMBER (non-restraint) = -0.0391 ------------------------------------------------------------------------------ NSTEP = 6617 TIME(PS) = 6.617 TEMP(K) = 682.37 PRESS = 0.0 Etot = 6.2709 EKtot = 4.0680 EPtot = 2.2029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2420 EAMBER (non-restraint) = -0.0391 ------------------------------------------------------------------------------ NSTEP = 6618 TIME(PS) = 6.618 TEMP(K) = 685.81 PRESS = 0.0 Etot = 6.2881 EKtot = 4.0885 EPtot = 2.1996 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0392 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2388 EAMBER (non-restraint) = -0.0392 ------------------------------------------------------------------------------ NSTEP = 6619 TIME(PS) = 6.619 TEMP(K) = 701.90 PRESS = 0.0 Etot = 6.3804 EKtot = 4.1844 EPtot = 2.1960 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0392 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2352 EAMBER (non-restraint) = -0.0392 ------------------------------------------------------------------------------ NSTEP = 6620 TIME(PS) = 6.620 TEMP(K) = 702.08 PRESS = 0.0 Etot = 6.3779 EKtot = 4.1855 EPtot = 2.1923 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0393 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2316 EAMBER (non-restraint) = -0.0393 ------------------------------------------------------------------------------ NSTEP = 6621 TIME(PS) = 6.621 TEMP(K) = 709.70 PRESS = 0.0 Etot = 6.4193 EKtot = 4.2309 EPtot = 2.1884 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0393 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2277 EAMBER (non-restraint) = -0.0393 ------------------------------------------------------------------------------ NSTEP = 6622 TIME(PS) = 6.622 TEMP(K) = 712.11 PRESS = 0.0 Etot = 6.4297 EKtot = 4.2453 EPtot = 2.1844 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2237 EAMBER (non-restraint) = -0.0394 ------------------------------------------------------------------------------ NSTEP = 6623 TIME(PS) = 6.623 TEMP(K) = 701.80 PRESS = 0.0 Etot = 6.3642 EKtot = 4.1838 EPtot = 2.1804 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2198 EAMBER (non-restraint) = -0.0394 ------------------------------------------------------------------------------ NSTEP = 6624 TIME(PS) = 6.624 TEMP(K) = 679.31 PRESS = 0.0 Etot = 6.2259 EKtot = 4.0498 EPtot = 2.1762 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0395 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2156 EAMBER (non-restraint) = -0.0395 ------------------------------------------------------------------------------ NSTEP = 6625 TIME(PS) = 6.625 TEMP(K) = 680.72 PRESS = 0.0 Etot = 6.2305 EKtot = 4.0582 EPtot = 2.1723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0395 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2118 EAMBER (non-restraint) = -0.0395 ------------------------------------------------------------------------------ NSTEP = 6626 TIME(PS) = 6.626 TEMP(K) = 692.81 PRESS = 0.0 Etot = 6.2985 EKtot = 4.1302 EPtot = 2.1682 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2078 EAMBER (non-restraint) = -0.0396 ------------------------------------------------------------------------------ NSTEP = 6627 TIME(PS) = 6.627 TEMP(K) = 690.27 PRESS = 0.0 Etot = 6.2790 EKtot = 4.1151 EPtot = 2.1640 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2036 EAMBER (non-restraint) = -0.0396 ------------------------------------------------------------------------------ NSTEP = 6628 TIME(PS) = 6.628 TEMP(K) = 679.50 PRESS = 0.0 Etot = 6.2105 EKtot = 4.0509 EPtot = 2.1596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1992 EAMBER (non-restraint) = -0.0397 ------------------------------------------------------------------------------ NSTEP = 6629 TIME(PS) = 6.629 TEMP(K) = 670.73 PRESS = 0.0 Etot = 6.1539 EKtot = 3.9986 EPtot = 2.1553 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1950 EAMBER (non-restraint) = -0.0397 ------------------------------------------------------------------------------ NSTEP = 6630 TIME(PS) = 6.630 TEMP(K) = 656.66 PRESS = 0.0 Etot = 6.0655 EKtot = 3.9148 EPtot = 2.1507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1905 EAMBER (non-restraint) = -0.0398 ------------------------------------------------------------------------------ NSTEP = 6631 TIME(PS) = 6.631 TEMP(K) = 631.81 PRESS = 0.0 Etot = 5.9129 EKtot = 3.7666 EPtot = 2.1463 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1861 EAMBER (non-restraint) = -0.0398 ------------------------------------------------------------------------------ NSTEP = 6632 TIME(PS) = 6.632 TEMP(K) = 643.10 PRESS = 0.0 Etot = 5.9758 EKtot = 3.8339 EPtot = 2.1419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1818 EAMBER (non-restraint) = -0.0398 ------------------------------------------------------------------------------ NSTEP = 6633 TIME(PS) = 6.633 TEMP(K) = 664.52 PRESS = 0.0 Etot = 6.0991 EKtot = 3.9616 EPtot = 2.1375 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1774 EAMBER (non-restraint) = -0.0399 ------------------------------------------------------------------------------ NSTEP = 6634 TIME(PS) = 6.634 TEMP(K) = 676.82 PRESS = 0.0 Etot = 6.1681 EKtot = 4.0349 EPtot = 2.1332 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1731 EAMBER (non-restraint) = -0.0399 ------------------------------------------------------------------------------ NSTEP = 6635 TIME(PS) = 6.635 TEMP(K) = 685.81 PRESS = 0.0 Etot = 6.2174 EKtot = 4.0885 EPtot = 2.1289 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1689 EAMBER (non-restraint) = -0.0400 ------------------------------------------------------------------------------ NSTEP = 6636 TIME(PS) = 6.636 TEMP(K) = 691.47 PRESS = 0.0 Etot = 6.2469 EKtot = 4.1223 EPtot = 2.1247 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1647 EAMBER (non-restraint) = -0.0400 ------------------------------------------------------------------------------ NSTEP = 6637 TIME(PS) = 6.637 TEMP(K) = 693.23 PRESS = 0.0 Etot = 6.2533 EKtot = 4.1327 EPtot = 2.1205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1606 EAMBER (non-restraint) = -0.0401 ------------------------------------------------------------------------------ NSTEP = 6638 TIME(PS) = 6.638 TEMP(K) = 691.40 PRESS = 0.0 Etot = 6.2385 EKtot = 4.1218 EPtot = 2.1167 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1568 EAMBER (non-restraint) = -0.0401 ------------------------------------------------------------------------------ NSTEP = 6639 TIME(PS) = 6.639 TEMP(K) = 694.41 PRESS = 0.0 Etot = 6.2526 EKtot = 4.1398 EPtot = 2.1128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0402 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1530 EAMBER (non-restraint) = -0.0402 ------------------------------------------------------------------------------ NSTEP = 6640 TIME(PS) = 6.640 TEMP(K) = 685.75 PRESS = 0.0 Etot = 6.1969 EKtot = 4.0882 EPtot = 2.1088 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0402 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1490 EAMBER (non-restraint) = -0.0402 ------------------------------------------------------------------------------ NSTEP = 6641 TIME(PS) = 6.641 TEMP(K) = 690.80 PRESS = 0.0 Etot = 6.2229 EKtot = 4.1183 EPtot = 2.1046 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1449 EAMBER (non-restraint) = -0.0403 ------------------------------------------------------------------------------ NSTEP = 6642 TIME(PS) = 6.642 TEMP(K) = 702.62 PRESS = 0.0 Etot = 6.2893 EKtot = 4.1887 EPtot = 2.1006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1409 EAMBER (non-restraint) = -0.0403 ------------------------------------------------------------------------------ NSTEP = 6643 TIME(PS) = 6.643 TEMP(K) = 699.05 PRESS = 0.0 Etot = 6.2642 EKtot = 4.1674 EPtot = 2.0967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0404 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1371 EAMBER (non-restraint) = -0.0404 ------------------------------------------------------------------------------ NSTEP = 6644 TIME(PS) = 6.644 TEMP(K) = 700.61 PRESS = 0.0 Etot = 6.2694 EKtot = 4.1767 EPtot = 2.0927 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0404 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1331 EAMBER (non-restraint) = -0.0404 ------------------------------------------------------------------------------ NSTEP = 6645 TIME(PS) = 6.645 TEMP(K) = 697.08 PRESS = 0.0 Etot = 6.2443 EKtot = 4.1557 EPtot = 2.0887 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0405 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1291 EAMBER (non-restraint) = -0.0405 ------------------------------------------------------------------------------ NSTEP = 6646 TIME(PS) = 6.646 TEMP(K) = 707.31 PRESS = 0.0 Etot = 6.3016 EKtot = 4.2167 EPtot = 2.0849 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0405 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1254 EAMBER (non-restraint) = -0.0405 ------------------------------------------------------------------------------ NSTEP = 6647 TIME(PS) = 6.647 TEMP(K) = 733.84 PRESS = 0.0 Etot = 6.4560 EKtot = 4.3748 EPtot = 2.0812 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1217 EAMBER (non-restraint) = -0.0406 ------------------------------------------------------------------------------ NSTEP = 6648 TIME(PS) = 6.648 TEMP(K) = 747.28 PRESS = 0.0 Etot = 6.5321 EKtot = 4.4550 EPtot = 2.0772 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1178 EAMBER (non-restraint) = -0.0406 ------------------------------------------------------------------------------ NSTEP = 6649 TIME(PS) = 6.649 TEMP(K) = 776.13 PRESS = 0.0 Etot = 6.7003 EKtot = 4.6269 EPtot = 2.0734 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1140 EAMBER (non-restraint) = -0.0406 ------------------------------------------------------------------------------ NSTEP = 6650 TIME(PS) = 6.650 TEMP(K) = 794.04 PRESS = 0.0 Etot = 6.8029 EKtot = 4.7337 EPtot = 2.0691 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0407 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1098 EAMBER (non-restraint) = -0.0407 ------------------------------------------------------------------------------ NSTEP = 6651 TIME(PS) = 6.651 TEMP(K) = 791.55 PRESS = 0.0 Etot = 6.7839 EKtot = 4.7189 EPtot = 2.0651 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0407 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1058 EAMBER (non-restraint) = -0.0407 ------------------------------------------------------------------------------ NSTEP = 6652 TIME(PS) = 6.652 TEMP(K) = 800.59 PRESS = 0.0 Etot = 6.8337 EKtot = 4.7728 EPtot = 2.0610 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0408 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1018 EAMBER (non-restraint) = -0.0408 ------------------------------------------------------------------------------ NSTEP = 6653 TIME(PS) = 6.653 TEMP(K) = 780.52 PRESS = 0.0 Etot = 6.7103 EKtot = 4.6531 EPtot = 2.0572 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0408 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0980 EAMBER (non-restraint) = -0.0408 ------------------------------------------------------------------------------ NSTEP = 6654 TIME(PS) = 6.654 TEMP(K) = 745.87 PRESS = 0.0 Etot = 6.5003 EKtot = 4.4466 EPtot = 2.0538 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0409 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0946 EAMBER (non-restraint) = -0.0409 ------------------------------------------------------------------------------ NSTEP = 6655 TIME(PS) = 6.655 TEMP(K) = 730.31 PRESS = 0.0 Etot = 6.4044 EKtot = 4.3538 EPtot = 2.0506 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0409 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0915 EAMBER (non-restraint) = -0.0409 ------------------------------------------------------------------------------ NSTEP = 6656 TIME(PS) = 6.656 TEMP(K) = 720.35 PRESS = 0.0 Etot = 6.3418 EKtot = 4.2944 EPtot = 2.0474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0410 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0883 EAMBER (non-restraint) = -0.0410 ------------------------------------------------------------------------------ NSTEP = 6657 TIME(PS) = 6.657 TEMP(K) = 715.78 PRESS = 0.0 Etot = 6.3117 EKtot = 4.2672 EPtot = 2.0445 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0410 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0855 EAMBER (non-restraint) = -0.0410 ------------------------------------------------------------------------------ NSTEP = 6658 TIME(PS) = 6.658 TEMP(K) = 730.50 PRESS = 0.0 Etot = 6.3965 EKtot = 4.3549 EPtot = 2.0416 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0410 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0826 EAMBER (non-restraint) = -0.0410 ------------------------------------------------------------------------------ NSTEP = 6659 TIME(PS) = 6.659 TEMP(K) = 749.85 PRESS = 0.0 Etot = 6.5091 EKtot = 4.4703 EPtot = 2.0388 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0799 EAMBER (non-restraint) = -0.0411 ------------------------------------------------------------------------------ NSTEP = 6660 TIME(PS) = 6.660 TEMP(K) = 753.66 PRESS = 0.0 Etot = 6.5287 EKtot = 4.4930 EPtot = 2.0358 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0769 EAMBER (non-restraint) = -0.0411 ------------------------------------------------------------------------------ NSTEP = 6661 TIME(PS) = 6.661 TEMP(K) = 755.16 PRESS = 0.0 Etot = 6.5346 EKtot = 4.5019 EPtot = 2.0327 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0739 EAMBER (non-restraint) = -0.0412 ------------------------------------------------------------------------------ NSTEP = 6662 TIME(PS) = 6.662 TEMP(K) = 756.85 PRESS = 0.0 Etot = 6.5416 EKtot = 4.5120 EPtot = 2.0296 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0708 EAMBER (non-restraint) = -0.0412 ------------------------------------------------------------------------------ NSTEP = 6663 TIME(PS) = 6.663 TEMP(K) = 777.50 PRESS = 0.0 Etot = 6.6619 EKtot = 4.6351 EPtot = 2.0267 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0679 EAMBER (non-restraint) = -0.0412 ------------------------------------------------------------------------------ NSTEP = 6664 TIME(PS) = 6.664 TEMP(K) = 803.12 PRESS = 0.0 Etot = 6.8116 EKtot = 4.7879 EPtot = 2.0237 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0413 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0649 EAMBER (non-restraint) = -0.0413 ------------------------------------------------------------------------------ NSTEP = 6665 TIME(PS) = 6.665 TEMP(K) = 810.96 PRESS = 0.0 Etot = 6.8552 EKtot = 4.8346 EPtot = 2.0206 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0413 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0619 EAMBER (non-restraint) = -0.0413 ------------------------------------------------------------------------------ NSTEP = 6666 TIME(PS) = 6.666 TEMP(K) = 839.38 PRESS = 0.0 Etot = 7.0213 EKtot = 5.0040 EPtot = 2.0173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0413 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0586 EAMBER (non-restraint) = -0.0413 ------------------------------------------------------------------------------ NSTEP = 6667 TIME(PS) = 6.667 TEMP(K) = 855.46 PRESS = 0.0 Etot = 7.1138 EKtot = 5.0999 EPtot = 2.0140 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0414 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0553 EAMBER (non-restraint) = -0.0414 ------------------------------------------------------------------------------ NSTEP = 6668 TIME(PS) = 6.668 TEMP(K) = 838.14 PRESS = 0.0 Etot = 7.0073 EKtot = 4.9966 EPtot = 2.0107 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0414 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0521 EAMBER (non-restraint) = -0.0414 ------------------------------------------------------------------------------ NSTEP = 6669 TIME(PS) = 6.669 TEMP(K) = 812.20 PRESS = 0.0 Etot = 6.8494 EKtot = 4.8420 EPtot = 2.0075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0414 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0489 EAMBER (non-restraint) = -0.0414 ------------------------------------------------------------------------------ NSTEP = 6670 TIME(PS) = 6.670 TEMP(K) = 784.21 PRESS = 0.0 Etot = 6.6794 EKtot = 4.6751 EPtot = 2.0043 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0415 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0457 EAMBER (non-restraint) = -0.0415 ------------------------------------------------------------------------------ NSTEP = 6671 TIME(PS) = 6.671 TEMP(K) = 785.31 PRESS = 0.0 Etot = 6.6829 EKtot = 4.6817 EPtot = 2.0013 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0415 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0428 EAMBER (non-restraint) = -0.0415 ------------------------------------------------------------------------------ NSTEP = 6672 TIME(PS) = 6.672 TEMP(K) = 795.44 PRESS = 0.0 Etot = 6.7401 EKtot = 4.7421 EPtot = 1.9980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0415 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0395 EAMBER (non-restraint) = -0.0415 ------------------------------------------------------------------------------ NSTEP = 6673 TIME(PS) = 6.673 TEMP(K) = 774.48 PRESS = 0.0 Etot = 6.6119 EKtot = 4.6171 EPtot = 1.9948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0416 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0363 EAMBER (non-restraint) = -0.0416 ------------------------------------------------------------------------------ NSTEP = 6674 TIME(PS) = 6.674 TEMP(K) = 765.78 PRESS = 0.0 Etot = 6.5570 EKtot = 4.5653 EPtot = 1.9918 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0416 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0333 EAMBER (non-restraint) = -0.0416 ------------------------------------------------------------------------------ NSTEP = 6675 TIME(PS) = 6.675 TEMP(K) = 780.03 PRESS = 0.0 Etot = 6.6389 EKtot = 4.6502 EPtot = 1.9887 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0416 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0303 EAMBER (non-restraint) = -0.0416 ------------------------------------------------------------------------------ NSTEP = 6676 TIME(PS) = 6.676 TEMP(K) = 793.26 PRESS = 0.0 Etot = 6.7143 EKtot = 4.7291 EPtot = 1.9852 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0417 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0269 EAMBER (non-restraint) = -0.0417 ------------------------------------------------------------------------------ NSTEP = 6677 TIME(PS) = 6.677 TEMP(K) = 790.75 PRESS = 0.0 Etot = 6.6958 EKtot = 4.7141 EPtot = 1.9817 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0417 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0234 EAMBER (non-restraint) = -0.0417 ------------------------------------------------------------------------------ NSTEP = 6678 TIME(PS) = 6.678 TEMP(K) = 803.52 PRESS = 0.0 Etot = 6.7685 EKtot = 4.7902 EPtot = 1.9783 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0417 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0200 EAMBER (non-restraint) = -0.0417 ------------------------------------------------------------------------------ NSTEP = 6679 TIME(PS) = 6.679 TEMP(K) = 834.05 PRESS = 0.0 Etot = 6.9473 EKtot = 4.9723 EPtot = 1.9750 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0417 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0167 EAMBER (non-restraint) = -0.0417 ------------------------------------------------------------------------------ NSTEP = 6680 TIME(PS) = 6.680 TEMP(K) = 847.90 PRESS = 0.0 Etot = 7.0266 EKtot = 5.0548 EPtot = 1.9717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0418 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0135 EAMBER (non-restraint) = -0.0418 ------------------------------------------------------------------------------ NSTEP = 6681 TIME(PS) = 6.681 TEMP(K) = 850.33 PRESS = 0.0 Etot = 7.0378 EKtot = 5.0693 EPtot = 1.9685 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0418 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0103 EAMBER (non-restraint) = -0.0418 ------------------------------------------------------------------------------ NSTEP = 6682 TIME(PS) = 6.682 TEMP(K) = 853.34 PRESS = 0.0 Etot = 7.0523 EKtot = 5.0873 EPtot = 1.9650 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0069 EAMBER (non-restraint) = -0.0419 ------------------------------------------------------------------------------ NSTEP = 6683 TIME(PS) = 6.683 TEMP(K) = 840.26 PRESS = 0.0 Etot = 6.9709 EKtot = 5.0093 EPtot = 1.9616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0035 EAMBER (non-restraint) = -0.0419 ------------------------------------------------------------------------------ NSTEP = 6684 TIME(PS) = 6.684 TEMP(K) = 815.19 PRESS = 0.0 Etot = 6.8182 EKtot = 4.8598 EPtot = 1.9584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0003 EAMBER (non-restraint) = -0.0419 ------------------------------------------------------------------------------ NSTEP = 6685 TIME(PS) = 6.685 TEMP(K) = 781.64 PRESS = 0.0 Etot = 6.6150 EKtot = 4.6598 EPtot = 1.9552 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0420 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9972 EAMBER (non-restraint) = -0.0420 ------------------------------------------------------------------------------ NSTEP = 6686 TIME(PS) = 6.686 TEMP(K) = 750.42 PRESS = 0.0 Etot = 6.4261 EKtot = 4.4737 EPtot = 1.9524 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0420 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9944 EAMBER (non-restraint) = -0.0420 ------------------------------------------------------------------------------ NSTEP = 6687 TIME(PS) = 6.687 TEMP(K) = 761.03 PRESS = 0.0 Etot = 6.4865 EKtot = 4.5369 EPtot = 1.9496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0420 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9916 EAMBER (non-restraint) = -0.0420 ------------------------------------------------------------------------------ NSTEP = 6688 TIME(PS) = 6.688 TEMP(K) = 778.40 PRESS = 0.0 Etot = 6.5873 EKtot = 4.6405 EPtot = 1.9468 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0421 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9888 EAMBER (non-restraint) = -0.0421 ------------------------------------------------------------------------------ NSTEP = 6689 TIME(PS) = 6.689 TEMP(K) = 772.20 PRESS = 0.0 Etot = 6.5473 EKtot = 4.6036 EPtot = 1.9438 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0421 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9859 EAMBER (non-restraint) = -0.0421 ------------------------------------------------------------------------------ NSTEP = 6690 TIME(PS) = 6.690 TEMP(K) = 765.11 PRESS = 0.0 Etot = 6.5019 EKtot = 4.5612 EPtot = 1.9406 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0421 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9828 EAMBER (non-restraint) = -0.0421 ------------------------------------------------------------------------------ NSTEP = 6691 TIME(PS) = 6.691 TEMP(K) = 774.69 PRESS = 0.0 Etot = 6.5557 EKtot = 4.6184 EPtot = 1.9374 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9795 EAMBER (non-restraint) = -0.0422 ------------------------------------------------------------------------------ NSTEP = 6692 TIME(PS) = 6.692 TEMP(K) = 792.14 PRESS = 0.0 Etot = 6.6564 EKtot = 4.7224 EPtot = 1.9340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9762 EAMBER (non-restraint) = -0.0422 ------------------------------------------------------------------------------ NSTEP = 6693 TIME(PS) = 6.693 TEMP(K) = 802.00 PRESS = 0.0 Etot = 6.7118 EKtot = 4.7812 EPtot = 1.9306 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9729 EAMBER (non-restraint) = -0.0422 ------------------------------------------------------------------------------ NSTEP = 6694 TIME(PS) = 6.694 TEMP(K) = 780.21 PRESS = 0.0 Etot = 6.5784 EKtot = 4.6513 EPtot = 1.9271 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0423 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9693 EAMBER (non-restraint) = -0.0423 ------------------------------------------------------------------------------ NSTEP = 6695 TIME(PS) = 6.695 TEMP(K) = 760.30 PRESS = 0.0 Etot = 6.4562 EKtot = 4.5326 EPtot = 1.9236 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0423 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9659 EAMBER (non-restraint) = -0.0423 ------------------------------------------------------------------------------ NSTEP = 6696 TIME(PS) = 6.696 TEMP(K) = 763.91 PRESS = 0.0 Etot = 6.4744 EKtot = 4.5541 EPtot = 1.9203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9626 EAMBER (non-restraint) = -0.0424 ------------------------------------------------------------------------------ NSTEP = 6697 TIME(PS) = 6.697 TEMP(K) = 761.52 PRESS = 0.0 Etot = 6.4569 EKtot = 4.5399 EPtot = 1.9170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9594 EAMBER (non-restraint) = -0.0424 ------------------------------------------------------------------------------ NSTEP = 6698 TIME(PS) = 6.698 TEMP(K) = 760.24 PRESS = 0.0 Etot = 6.4461 EKtot = 4.5322 EPtot = 1.9139 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9563 EAMBER (non-restraint) = -0.0424 ------------------------------------------------------------------------------ NSTEP = 6699 TIME(PS) = 6.699 TEMP(K) = 771.90 PRESS = 0.0 Etot = 6.5125 EKtot = 4.6017 EPtot = 1.9108 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0425 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9533 EAMBER (non-restraint) = -0.0425 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 6.700 TEMP(K) = 775.45 PRESS = 0.0 Etot = 6.5302 EKtot = 4.6229 EPtot = 1.9074 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0425 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9499 EAMBER (non-restraint) = -0.0425 ------------------------------------------------------------------------------ NSTEP = 6701 TIME(PS) = 6.701 TEMP(K) = 774.85 PRESS = 0.0 Etot = 6.5233 EKtot = 4.6193 EPtot = 1.9040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0426 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9465 EAMBER (non-restraint) = -0.0426 ------------------------------------------------------------------------------ NSTEP = 6702 TIME(PS) = 6.702 TEMP(K) = 791.09 PRESS = 0.0 Etot = 6.6168 EKtot = 4.7161 EPtot = 1.9006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0426 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9432 EAMBER (non-restraint) = -0.0426 ------------------------------------------------------------------------------ NSTEP = 6703 TIME(PS) = 6.703 TEMP(K) = 792.15 PRESS = 0.0 Etot = 6.6197 EKtot = 4.7225 EPtot = 1.8972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0427 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9399 EAMBER (non-restraint) = -0.0427 ------------------------------------------------------------------------------ NSTEP = 6704 TIME(PS) = 6.704 TEMP(K) = 786.68 PRESS = 0.0 Etot = 6.5837 EKtot = 4.6898 EPtot = 1.8939 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0427 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9366 EAMBER (non-restraint) = -0.0427 ------------------------------------------------------------------------------ NSTEP = 6705 TIME(PS) = 6.705 TEMP(K) = 796.06 PRESS = 0.0 Etot = 6.6364 EKtot = 4.7458 EPtot = 1.8906 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0428 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9334 EAMBER (non-restraint) = -0.0428 ------------------------------------------------------------------------------ NSTEP = 6706 TIME(PS) = 6.706 TEMP(K) = 829.71 PRESS = 0.0 Etot = 6.8336 EKtot = 4.9464 EPtot = 1.8872 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0428 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9301 EAMBER (non-restraint) = -0.0428 ------------------------------------------------------------------------------ NSTEP = 6707 TIME(PS) = 6.707 TEMP(K) = 858.13 PRESS = 0.0 Etot = 6.9995 EKtot = 5.1158 EPtot = 1.8837 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0429 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9265 EAMBER (non-restraint) = -0.0429 ------------------------------------------------------------------------------ NSTEP = 6708 TIME(PS) = 6.708 TEMP(K) = 875.56 PRESS = 0.0 Etot = 7.1000 EKtot = 5.2197 EPtot = 1.8803 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0429 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9232 EAMBER (non-restraint) = -0.0429 ------------------------------------------------------------------------------ NSTEP = 6709 TIME(PS) = 6.709 TEMP(K) = 909.05 PRESS = 0.0 Etot = 7.2963 EKtot = 5.4194 EPtot = 1.8770 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0430 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9199 EAMBER (non-restraint) = -0.0430 ------------------------------------------------------------------------------ NSTEP = 6710 TIME(PS) = 6.710 TEMP(K) = 926.90 PRESS = 0.0 Etot = 7.3993 EKtot = 5.5258 EPtot = 1.8735 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0430 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9165 EAMBER (non-restraint) = -0.0430 ------------------------------------------------------------------------------ NSTEP = 6711 TIME(PS) = 6.711 TEMP(K) = 916.23 PRESS = 0.0 Etot = 7.3323 EKtot = 5.4622 EPtot = 1.8702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9132 EAMBER (non-restraint) = -0.0431 ------------------------------------------------------------------------------ NSTEP = 6712 TIME(PS) = 6.712 TEMP(K) = 922.53 PRESS = 0.0 Etot = 7.3666 EKtot = 5.4997 EPtot = 1.8668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9100 EAMBER (non-restraint) = -0.0431 ------------------------------------------------------------------------------ NSTEP = 6713 TIME(PS) = 6.713 TEMP(K) = 948.81 PRESS = 0.0 Etot = 7.5198 EKtot = 5.6564 EPtot = 1.8634 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0432 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9066 EAMBER (non-restraint) = -0.0432 ------------------------------------------------------------------------------ NSTEP = 6714 TIME(PS) = 6.714 TEMP(K) = 958.47 PRESS = 0.0 Etot = 7.5739 EKtot = 5.7140 EPtot = 1.8599 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0432 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9032 EAMBER (non-restraint) = -0.0432 ------------------------------------------------------------------------------ NSTEP = 6715 TIME(PS) = 6.715 TEMP(K) = 970.62 PRESS = 0.0 Etot = 7.6430 EKtot = 5.7864 EPtot = 1.8566 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0433 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8999 EAMBER (non-restraint) = -0.0433 ------------------------------------------------------------------------------ NSTEP = 6716 TIME(PS) = 6.716 TEMP(K) = 988.28 PRESS = 0.0 Etot = 7.7448 EKtot = 5.8917 EPtot = 1.8531 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0433 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8964 EAMBER (non-restraint) = -0.0433 ------------------------------------------------------------------------------ NSTEP = 6717 TIME(PS) = 6.717 TEMP(K) = 1009.84 PRESS = 0.0 Etot = 7.8700 EKtot = 6.0202 EPtot = 1.8498 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0434 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8932 EAMBER (non-restraint) = -0.0434 ------------------------------------------------------------------------------ NSTEP = 6718 TIME(PS) = 6.718 TEMP(K) = 1044.65 PRESS = 0.0 Etot = 8.0743 EKtot = 6.2278 EPtot = 1.8465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0434 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8899 EAMBER (non-restraint) = -0.0434 ------------------------------------------------------------------------------ NSTEP = 6719 TIME(PS) = 6.719 TEMP(K) = 1040.06 PRESS = 0.0 Etot = 8.0438 EKtot = 6.2004 EPtot = 1.8434 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0435 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8868 EAMBER (non-restraint) = -0.0435 ------------------------------------------------------------------------------ NSTEP = 6720 TIME(PS) = 6.720 TEMP(K) = 983.92 PRESS = 0.0 Etot = 7.7061 EKtot = 5.8657 EPtot = 1.8404 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0435 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8839 EAMBER (non-restraint) = -0.0435 ------------------------------------------------------------------------------ NSTEP = 6721 TIME(PS) = 6.721 TEMP(K) = 956.42 PRESS = 0.0 Etot = 7.5395 EKtot = 5.7018 EPtot = 1.8377 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0436 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8812 EAMBER (non-restraint) = -0.0436 ------------------------------------------------------------------------------ NSTEP = 6722 TIME(PS) = 6.722 TEMP(K) = 964.93 PRESS = 0.0 Etot = 7.5878 EKtot = 5.7525 EPtot = 1.8353 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0436 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8789 EAMBER (non-restraint) = -0.0436 ------------------------------------------------------------------------------ NSTEP = 6723 TIME(PS) = 6.723 TEMP(K) = 974.96 PRESS = 0.0 Etot = 7.6449 EKtot = 5.8123 EPtot = 1.8326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0437 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8762 EAMBER (non-restraint) = -0.0437 ------------------------------------------------------------------------------ NSTEP = 6724 TIME(PS) = 6.724 TEMP(K) = 996.98 PRESS = 0.0 Etot = 7.7732 EKtot = 5.9436 EPtot = 1.8296 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0437 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8733 EAMBER (non-restraint) = -0.0437 ------------------------------------------------------------------------------ NSTEP = 6725 TIME(PS) = 6.725 TEMP(K) = 1013.87 PRESS = 0.0 Etot = 7.8708 EKtot = 6.0443 EPtot = 1.8266 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0438 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8703 EAMBER (non-restraint) = -0.0438 ------------------------------------------------------------------------------ NSTEP = 6726 TIME(PS) = 6.726 TEMP(K) = 1012.29 PRESS = 0.0 Etot = 7.8582 EKtot = 6.0349 EPtot = 1.8234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0438 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8672 EAMBER (non-restraint) = -0.0438 ------------------------------------------------------------------------------ NSTEP = 6727 TIME(PS) = 6.727 TEMP(K) = 1009.48 PRESS = 0.0 Etot = 7.8382 EKtot = 6.0181 EPtot = 1.8201 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0438 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8640 EAMBER (non-restraint) = -0.0438 ------------------------------------------------------------------------------ NSTEP = 6728 TIME(PS) = 6.728 TEMP(K) = 1017.21 PRESS = 0.0 Etot = 7.8811 EKtot = 6.0642 EPtot = 1.8169 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8608 EAMBER (non-restraint) = -0.0439 ------------------------------------------------------------------------------ NSTEP = 6729 TIME(PS) = 6.729 TEMP(K) = 1020.98 PRESS = 0.0 Etot = 7.9003 EKtot = 6.0866 EPtot = 1.8137 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8576 EAMBER (non-restraint) = -0.0439 ------------------------------------------------------------------------------ NSTEP = 6730 TIME(PS) = 6.730 TEMP(K) = 1014.05 PRESS = 0.0 Etot = 7.8560 EKtot = 6.0454 EPtot = 1.8106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0440 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8546 EAMBER (non-restraint) = -0.0440 ------------------------------------------------------------------------------ NSTEP = 6731 TIME(PS) = 6.731 TEMP(K) = 996.89 PRESS = 0.0 Etot = 7.7503 EKtot = 5.9430 EPtot = 1.8073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0440 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8513 EAMBER (non-restraint) = -0.0440 ------------------------------------------------------------------------------ NSTEP = 6732 TIME(PS) = 6.732 TEMP(K) = 964.59 PRESS = 0.0 Etot = 7.5545 EKtot = 5.7505 EPtot = 1.8040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0441 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8481 EAMBER (non-restraint) = -0.0441 ------------------------------------------------------------------------------ NSTEP = 6733 TIME(PS) = 6.733 TEMP(K) = 955.26 PRESS = 0.0 Etot = 7.4959 EKtot = 5.6948 EPtot = 1.8010 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0441 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8451 EAMBER (non-restraint) = -0.0441 ------------------------------------------------------------------------------ NSTEP = 6734 TIME(PS) = 6.734 TEMP(K) = 963.43 PRESS = 0.0 Etot = 7.5414 EKtot = 5.7435 EPtot = 1.7979 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0442 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8421 EAMBER (non-restraint) = -0.0442 ------------------------------------------------------------------------------ NSTEP = 6735 TIME(PS) = 6.735 TEMP(K) = 963.45 PRESS = 0.0 Etot = 7.5385 EKtot = 5.7437 EPtot = 1.7948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0442 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8389 EAMBER (non-restraint) = -0.0442 ------------------------------------------------------------------------------ NSTEP = 6736 TIME(PS) = 6.736 TEMP(K) = 959.59 PRESS = 0.0 Etot = 7.5123 EKtot = 5.7207 EPtot = 1.7917 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0442 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8359 EAMBER (non-restraint) = -0.0442 ------------------------------------------------------------------------------ NSTEP = 6737 TIME(PS) = 6.737 TEMP(K) = 949.75 PRESS = 0.0 Etot = 7.4505 EKtot = 5.6620 EPtot = 1.7884 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8327 EAMBER (non-restraint) = -0.0443 ------------------------------------------------------------------------------ NSTEP = 6738 TIME(PS) = 6.738 TEMP(K) = 940.34 PRESS = 0.0 Etot = 7.3913 EKtot = 5.6059 EPtot = 1.7853 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8296 EAMBER (non-restraint) = -0.0443 ------------------------------------------------------------------------------ NSTEP = 6739 TIME(PS) = 6.739 TEMP(K) = 911.07 PRESS = 0.0 Etot = 7.2135 EKtot = 5.4314 EPtot = 1.7821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8265 EAMBER (non-restraint) = -0.0443 ------------------------------------------------------------------------------ NSTEP = 6740 TIME(PS) = 6.740 TEMP(K) = 885.65 PRESS = 0.0 Etot = 7.0589 EKtot = 5.2799 EPtot = 1.7790 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0444 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8234 EAMBER (non-restraint) = -0.0444 ------------------------------------------------------------------------------ NSTEP = 6741 TIME(PS) = 6.741 TEMP(K) = 879.72 PRESS = 0.0 Etot = 7.0205 EKtot = 5.2445 EPtot = 1.7760 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0444 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8204 EAMBER (non-restraint) = -0.0444 ------------------------------------------------------------------------------ NSTEP = 6742 TIME(PS) = 6.742 TEMP(K) = 884.86 PRESS = 0.0 Etot = 7.0479 EKtot = 5.2752 EPtot = 1.7727 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0444 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8172 EAMBER (non-restraint) = -0.0444 ------------------------------------------------------------------------------ NSTEP = 6743 TIME(PS) = 6.743 TEMP(K) = 898.13 PRESS = 0.0 Etot = 7.1236 EKtot = 5.3543 EPtot = 1.7694 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0445 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8138 EAMBER (non-restraint) = -0.0445 ------------------------------------------------------------------------------ NSTEP = 6744 TIME(PS) = 6.744 TEMP(K) = 886.03 PRESS = 0.0 Etot = 7.0480 EKtot = 5.2821 EPtot = 1.7658 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0445 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8103 EAMBER (non-restraint) = -0.0445 ------------------------------------------------------------------------------ NSTEP = 6745 TIME(PS) = 6.745 TEMP(K) = 901.56 PRESS = 0.0 Etot = 7.1371 EKtot = 5.3747 EPtot = 1.7623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0445 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8069 EAMBER (non-restraint) = -0.0445 ------------------------------------------------------------------------------ NSTEP = 6746 TIME(PS) = 6.746 TEMP(K) = 947.44 PRESS = 0.0 Etot = 7.4073 EKtot = 5.6482 EPtot = 1.7590 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0446 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8036 EAMBER (non-restraint) = -0.0446 ------------------------------------------------------------------------------ NSTEP = 6747 TIME(PS) = 6.747 TEMP(K) = 966.20 PRESS = 0.0 Etot = 7.5156 EKtot = 5.7601 EPtot = 1.7555 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0446 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8001 EAMBER (non-restraint) = -0.0446 ------------------------------------------------------------------------------ NSTEP = 6748 TIME(PS) = 6.748 TEMP(K) = 1011.58 PRESS = 0.0 Etot = 7.7823 EKtot = 6.0306 EPtot = 1.7517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0447 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7964 EAMBER (non-restraint) = -0.0447 ------------------------------------------------------------------------------ NSTEP = 6749 TIME(PS) = 6.749 TEMP(K) = 1041.62 PRESS = 0.0 Etot = 7.9574 EKtot = 6.2097 EPtot = 1.7477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0447 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7924 EAMBER (non-restraint) = -0.0447 ------------------------------------------------------------------------------ NSTEP = 6750 TIME(PS) = 6.750 TEMP(K) = 1044.63 PRESS = 0.0 Etot = 7.9714 EKtot = 6.2276 EPtot = 1.7438 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7886 EAMBER (non-restraint) = -0.0448 ------------------------------------------------------------------------------ NSTEP = 6751 TIME(PS) = 6.751 TEMP(K) = 1050.92 PRESS = 0.0 Etot = 8.0048 EKtot = 6.2651 EPtot = 1.7397 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7845 EAMBER (non-restraint) = -0.0448 ------------------------------------------------------------------------------ NSTEP = 6752 TIME(PS) = 6.752 TEMP(K) = 1044.95 PRESS = 0.0 Etot = 7.9655 EKtot = 6.2295 EPtot = 1.7360 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0449 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7808 EAMBER (non-restraint) = -0.0449 ------------------------------------------------------------------------------ NSTEP = 6753 TIME(PS) = 6.753 TEMP(K) = 1047.89 PRESS = 0.0 Etot = 7.9794 EKtot = 6.2471 EPtot = 1.7323 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0449 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7773 EAMBER (non-restraint) = -0.0449 ------------------------------------------------------------------------------ NSTEP = 6754 TIME(PS) = 6.754 TEMP(K) = 1043.55 PRESS = 0.0 Etot = 7.9497 EKtot = 6.2212 EPtot = 1.7285 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0450 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7735 EAMBER (non-restraint) = -0.0450 ------------------------------------------------------------------------------ NSTEP = 6755 TIME(PS) = 6.755 TEMP(K) = 1029.26 PRESS = 0.0 Etot = 7.8605 EKtot = 6.1360 EPtot = 1.7245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0450 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7695 EAMBER (non-restraint) = -0.0450 ------------------------------------------------------------------------------ NSTEP = 6756 TIME(PS) = 6.756 TEMP(K) = 1034.90 PRESS = 0.0 Etot = 7.8901 EKtot = 6.1696 EPtot = 1.7204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0451 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7655 EAMBER (non-restraint) = -0.0451 ------------------------------------------------------------------------------ NSTEP = 6757 TIME(PS) = 6.757 TEMP(K) = 1060.59 PRESS = 0.0 Etot = 8.0390 EKtot = 6.3228 EPtot = 1.7163 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0451 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7614 EAMBER (non-restraint) = -0.0451 ------------------------------------------------------------------------------ NSTEP = 6758 TIME(PS) = 6.758 TEMP(K) = 1075.14 PRESS = 0.0 Etot = 8.1216 EKtot = 6.4096 EPtot = 1.7120 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7572 EAMBER (non-restraint) = -0.0452 ------------------------------------------------------------------------------ NSTEP = 6759 TIME(PS) = 6.759 TEMP(K) = 1063.31 PRESS = 0.0 Etot = 8.0468 EKtot = 6.3390 EPtot = 1.7077 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7530 EAMBER (non-restraint) = -0.0452 ------------------------------------------------------------------------------ NSTEP = 6760 TIME(PS) = 6.760 TEMP(K) = 1049.47 PRESS = 0.0 Etot = 7.9600 EKtot = 6.2565 EPtot = 1.7035 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0453 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7488 EAMBER (non-restraint) = -0.0453 ------------------------------------------------------------------------------ NSTEP = 6761 TIME(PS) = 6.761 TEMP(K) = 1066.52 PRESS = 0.0 Etot = 8.0574 EKtot = 6.3581 EPtot = 1.6993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0453 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7446 EAMBER (non-restraint) = -0.0453 ------------------------------------------------------------------------------ NSTEP = 6762 TIME(PS) = 6.762 TEMP(K) = 1083.10 PRESS = 0.0 Etot = 8.1520 EKtot = 6.4570 EPtot = 1.6950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0454 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7404 EAMBER (non-restraint) = -0.0454 ------------------------------------------------------------------------------ NSTEP = 6763 TIME(PS) = 6.763 TEMP(K) = 1099.53 PRESS = 0.0 Etot = 8.2457 EKtot = 6.5549 EPtot = 1.6908 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0454 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7362 EAMBER (non-restraint) = -0.0454 ------------------------------------------------------------------------------ NSTEP = 6764 TIME(PS) = 6.764 TEMP(K) = 1110.10 PRESS = 0.0 Etot = 8.3044 EKtot = 6.6180 EPtot = 1.6864 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0455 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7320 EAMBER (non-restraint) = -0.0455 ------------------------------------------------------------------------------ NSTEP = 6765 TIME(PS) = 6.765 TEMP(K) = 1093.57 PRESS = 0.0 Etot = 8.2018 EKtot = 6.5194 EPtot = 1.6824 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0456 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7280 EAMBER (non-restraint) = -0.0456 ------------------------------------------------------------------------------ NSTEP = 6766 TIME(PS) = 6.766 TEMP(K) = 1100.25 PRESS = 0.0 Etot = 8.2377 EKtot = 6.5592 EPtot = 1.6785 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0456 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7241 EAMBER (non-restraint) = -0.0456 ------------------------------------------------------------------------------ NSTEP = 6767 TIME(PS) = 6.767 TEMP(K) = 1123.96 PRESS = 0.0 Etot = 8.3749 EKtot = 6.7006 EPtot = 1.6743 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0457 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7200 EAMBER (non-restraint) = -0.0457 ------------------------------------------------------------------------------ NSTEP = 6768 TIME(PS) = 6.768 TEMP(K) = 1121.33 PRESS = 0.0 Etot = 8.3551 EKtot = 6.6849 EPtot = 1.6702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0458 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7159 EAMBER (non-restraint) = -0.0458 ------------------------------------------------------------------------------ NSTEP = 6769 TIME(PS) = 6.769 TEMP(K) = 1127.86 PRESS = 0.0 Etot = 8.3896 EKtot = 6.7238 EPtot = 1.6658 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0458 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7116 EAMBER (non-restraint) = -0.0458 ------------------------------------------------------------------------------ NSTEP = 6770 TIME(PS) = 6.770 TEMP(K) = 1100.27 PRESS = 0.0 Etot = 8.2207 EKtot = 6.5593 EPtot = 1.6613 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0459 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7072 EAMBER (non-restraint) = -0.0459 ------------------------------------------------------------------------------ NSTEP = 6771 TIME(PS) = 6.771 TEMP(K) = 1045.36 PRESS = 0.0 Etot = 7.8892 EKtot = 6.2320 EPtot = 1.6572 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0459 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7032 EAMBER (non-restraint) = -0.0459 ------------------------------------------------------------------------------ NSTEP = 6772 TIME(PS) = 6.772 TEMP(K) = 1024.34 PRESS = 0.0 Etot = 7.7599 EKtot = 6.1067 EPtot = 1.6532 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0460 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6992 EAMBER (non-restraint) = -0.0460 ------------------------------------------------------------------------------ NSTEP = 6773 TIME(PS) = 6.773 TEMP(K) = 1038.36 PRESS = 0.0 Etot = 7.8394 EKtot = 6.1903 EPtot = 1.6492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0461 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6952 EAMBER (non-restraint) = -0.0461 ------------------------------------------------------------------------------ NSTEP = 6774 TIME(PS) = 6.774 TEMP(K) = 1051.06 PRESS = 0.0 Etot = 7.9109 EKtot = 6.2660 EPtot = 1.6449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0461 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6911 EAMBER (non-restraint) = -0.0461 ------------------------------------------------------------------------------ NSTEP = 6775 TIME(PS) = 6.775 TEMP(K) = 1048.12 PRESS = 0.0 Etot = 7.8890 EKtot = 6.2484 EPtot = 1.6406 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0462 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6868 EAMBER (non-restraint) = -0.0462 ------------------------------------------------------------------------------ NSTEP = 6776 TIME(PS) = 6.776 TEMP(K) = 1053.96 PRESS = 0.0 Etot = 7.9196 EKtot = 6.2833 EPtot = 1.6364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0462 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6826 EAMBER (non-restraint) = -0.0462 ------------------------------------------------------------------------------ NSTEP = 6777 TIME(PS) = 6.777 TEMP(K) = 1064.86 PRESS = 0.0 Etot = 7.9804 EKtot = 6.3483 EPtot = 1.6321 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0463 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6784 EAMBER (non-restraint) = -0.0463 ------------------------------------------------------------------------------ NSTEP = 6778 TIME(PS) = 6.778 TEMP(K) = 1067.15 PRESS = 0.0 Etot = 7.9896 EKtot = 6.3619 EPtot = 1.6277 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0463 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6741 EAMBER (non-restraint) = -0.0463 ------------------------------------------------------------------------------ NSTEP = 6779 TIME(PS) = 6.779 TEMP(K) = 1078.58 PRESS = 0.0 Etot = 8.0534 EKtot = 6.4300 EPtot = 1.6234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0464 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6698 EAMBER (non-restraint) = -0.0464 ------------------------------------------------------------------------------ NSTEP = 6780 TIME(PS) = 6.780 TEMP(K) = 1101.59 PRESS = 0.0 Etot = 8.1864 EKtot = 6.5672 EPtot = 1.6192 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0465 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6656 EAMBER (non-restraint) = -0.0465 ------------------------------------------------------------------------------ NSTEP = 6781 TIME(PS) = 6.781 TEMP(K) = 1106.23 PRESS = 0.0 Etot = 8.2100 EKtot = 6.5949 EPtot = 1.6151 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0465 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6617 EAMBER (non-restraint) = -0.0465 ------------------------------------------------------------------------------ NSTEP = 6782 TIME(PS) = 6.782 TEMP(K) = 1114.25 PRESS = 0.0 Etot = 8.2539 EKtot = 6.6427 EPtot = 1.6112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0466 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6578 EAMBER (non-restraint) = -0.0466 ------------------------------------------------------------------------------ NSTEP = 6783 TIME(PS) = 6.783 TEMP(K) = 1124.16 PRESS = 0.0 Etot = 8.3089 EKtot = 6.7018 EPtot = 1.6072 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0467 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6539 EAMBER (non-restraint) = -0.0467 ------------------------------------------------------------------------------ NSTEP = 6784 TIME(PS) = 6.784 TEMP(K) = 1127.66 PRESS = 0.0 Etot = 8.3257 EKtot = 6.7226 EPtot = 1.6031 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0467 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6498 EAMBER (non-restraint) = -0.0467 ------------------------------------------------------------------------------ NSTEP = 6785 TIME(PS) = 6.785 TEMP(K) = 1129.64 PRESS = 0.0 Etot = 8.3335 EKtot = 6.7344 EPtot = 1.5991 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0468 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6459 EAMBER (non-restraint) = -0.0468 ------------------------------------------------------------------------------ NSTEP = 6786 TIME(PS) = 6.786 TEMP(K) = 1113.66 PRESS = 0.0 Etot = 8.2346 EKtot = 6.6392 EPtot = 1.5954 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6423 EAMBER (non-restraint) = -0.0469 ------------------------------------------------------------------------------ NSTEP = 6787 TIME(PS) = 6.787 TEMP(K) = 1091.82 PRESS = 0.0 Etot = 8.1010 EKtot = 6.5090 EPtot = 1.5920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6389 EAMBER (non-restraint) = -0.0469 ------------------------------------------------------------------------------ NSTEP = 6788 TIME(PS) = 6.788 TEMP(K) = 1067.70 PRESS = 0.0 Etot = 7.9540 EKtot = 6.3652 EPtot = 1.5888 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0470 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6357 EAMBER (non-restraint) = -0.0470 ------------------------------------------------------------------------------ NSTEP = 6789 TIME(PS) = 6.789 TEMP(K) = 1063.12 PRESS = 0.0 Etot = 7.9233 EKtot = 6.3379 EPtot = 1.5855 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0470 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6325 EAMBER (non-restraint) = -0.0470 ------------------------------------------------------------------------------ NSTEP = 6790 TIME(PS) = 6.790 TEMP(K) = 1073.36 PRESS = 0.0 Etot = 7.9810 EKtot = 6.3989 EPtot = 1.5821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0471 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6292 EAMBER (non-restraint) = -0.0471 ------------------------------------------------------------------------------ NSTEP = 6791 TIME(PS) = 6.791 TEMP(K) = 1087.96 PRESS = 0.0 Etot = 8.0647 EKtot = 6.4859 EPtot = 1.5787 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0471 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6258 EAMBER (non-restraint) = -0.0471 ------------------------------------------------------------------------------ NSTEP = 6792 TIME(PS) = 6.792 TEMP(K) = 1109.78 PRESS = 0.0 Etot = 8.1915 EKtot = 6.6160 EPtot = 1.5755 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0472 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6227 EAMBER (non-restraint) = -0.0472 ------------------------------------------------------------------------------ NSTEP = 6793 TIME(PS) = 6.793 TEMP(K) = 1111.63 PRESS = 0.0 Etot = 8.1993 EKtot = 6.6271 EPtot = 1.5722 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0472 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6194 EAMBER (non-restraint) = -0.0472 ------------------------------------------------------------------------------ NSTEP = 6794 TIME(PS) = 6.794 TEMP(K) = 1096.01 PRESS = 0.0 Etot = 8.1028 EKtot = 6.5339 EPtot = 1.5688 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0473 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6161 EAMBER (non-restraint) = -0.0473 ------------------------------------------------------------------------------ NSTEP = 6795 TIME(PS) = 6.795 TEMP(K) = 1108.30 PRESS = 0.0 Etot = 8.1729 EKtot = 6.6072 EPtot = 1.5657 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0473 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6130 EAMBER (non-restraint) = -0.0473 ------------------------------------------------------------------------------ NSTEP = 6796 TIME(PS) = 6.796 TEMP(K) = 1136.21 PRESS = 0.0 Etot = 8.3363 EKtot = 6.7736 EPtot = 1.5627 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0474 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6101 EAMBER (non-restraint) = -0.0474 ------------------------------------------------------------------------------ NSTEP = 6797 TIME(PS) = 6.797 TEMP(K) = 1144.62 PRESS = 0.0 Etot = 8.3833 EKtot = 6.8237 EPtot = 1.5596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0474 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6069 EAMBER (non-restraint) = -0.0474 ------------------------------------------------------------------------------ NSTEP = 6798 TIME(PS) = 6.798 TEMP(K) = 1138.05 PRESS = 0.0 Etot = 8.3415 EKtot = 6.7846 EPtot = 1.5569 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0474 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6043 EAMBER (non-restraint) = -0.0474 ------------------------------------------------------------------------------ NSTEP = 6799 TIME(PS) = 6.799 TEMP(K) = 1127.54 PRESS = 0.0 Etot = 8.2763 EKtot = 6.7219 EPtot = 1.5543 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6018 EAMBER (non-restraint) = -0.0475 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 6.800 TEMP(K) = 1125.40 PRESS = 0.0 Etot = 8.2610 EKtot = 6.7091 EPtot = 1.5519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5994 EAMBER (non-restraint) = -0.0475 ------------------------------------------------------------------------------ NSTEP = 6801 TIME(PS) = 6.801 TEMP(K) = 1141.58 PRESS = 0.0 Etot = 8.3550 EKtot = 6.8056 EPtot = 1.5494 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0476 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5970 EAMBER (non-restraint) = -0.0476 ------------------------------------------------------------------------------ NSTEP = 6802 TIME(PS) = 6.802 TEMP(K) = 1160.10 PRESS = 0.0 Etot = 8.4631 EKtot = 6.9160 EPtot = 1.5471 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0476 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5947 EAMBER (non-restraint) = -0.0476 ------------------------------------------------------------------------------ NSTEP = 6803 TIME(PS) = 6.803 TEMP(K) = 1164.12 PRESS = 0.0 Etot = 8.4847 EKtot = 6.9400 EPtot = 1.5447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0476 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5924 EAMBER (non-restraint) = -0.0476 ------------------------------------------------------------------------------ NSTEP = 6804 TIME(PS) = 6.804 TEMP(K) = 1154.49 PRESS = 0.0 Etot = 8.4249 EKtot = 6.8826 EPtot = 1.5423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0477 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5900 EAMBER (non-restraint) = -0.0477 ------------------------------------------------------------------------------ NSTEP = 6805 TIME(PS) = 6.805 TEMP(K) = 1131.85 PRESS = 0.0 Etot = 8.2878 EKtot = 6.7476 EPtot = 1.5402 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0477 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5879 EAMBER (non-restraint) = -0.0477 ------------------------------------------------------------------------------ NSTEP = 6806 TIME(PS) = 6.806 TEMP(K) = 1126.10 PRESS = 0.0 Etot = 8.2516 EKtot = 6.7133 EPtot = 1.5383 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0477 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5861 EAMBER (non-restraint) = -0.0477 ------------------------------------------------------------------------------ NSTEP = 6807 TIME(PS) = 6.807 TEMP(K) = 1118.91 PRESS = 0.0 Etot = 8.2069 EKtot = 6.6705 EPtot = 1.5365 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5843 EAMBER (non-restraint) = -0.0478 ------------------------------------------------------------------------------ NSTEP = 6808 TIME(PS) = 6.808 TEMP(K) = 1105.89 PRESS = 0.0 Etot = 8.1275 EKtot = 6.5928 EPtot = 1.5347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5825 EAMBER (non-restraint) = -0.0478 ------------------------------------------------------------------------------ NSTEP = 6809 TIME(PS) = 6.809 TEMP(K) = 1109.86 PRESS = 0.0 Etot = 8.1494 EKtot = 6.6165 EPtot = 1.5329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5807 EAMBER (non-restraint) = -0.0478 ------------------------------------------------------------------------------ NSTEP = 6810 TIME(PS) = 6.810 TEMP(K) = 1120.92 PRESS = 0.0 Etot = 8.2137 EKtot = 6.6825 EPtot = 1.5312 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5791 EAMBER (non-restraint) = -0.0479 ------------------------------------------------------------------------------ NSTEP = 6811 TIME(PS) = 6.811 TEMP(K) = 1109.10 PRESS = 0.0 Etot = 8.1417 EKtot = 6.6120 EPtot = 1.5297 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5776 EAMBER (non-restraint) = -0.0479 ------------------------------------------------------------------------------ NSTEP = 6812 TIME(PS) = 6.812 TEMP(K) = 1080.04 PRESS = 0.0 Etot = 7.9669 EKtot = 6.4387 EPtot = 1.5281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5761 EAMBER (non-restraint) = -0.0479 ------------------------------------------------------------------------------ NSTEP = 6813 TIME(PS) = 6.813 TEMP(K) = 1058.67 PRESS = 0.0 Etot = 7.8380 EKtot = 6.3113 EPtot = 1.5267 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5746 EAMBER (non-restraint) = -0.0479 ------------------------------------------------------------------------------ NSTEP = 6814 TIME(PS) = 6.814 TEMP(K) = 1054.49 PRESS = 0.0 Etot = 7.8118 EKtot = 6.2864 EPtot = 1.5253 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5733 EAMBER (non-restraint) = -0.0480 ------------------------------------------------------------------------------ NSTEP = 6815 TIME(PS) = 6.815 TEMP(K) = 1061.05 PRESS = 0.0 Etot = 7.8493 EKtot = 6.3255 EPtot = 1.5238 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5718 EAMBER (non-restraint) = -0.0480 ------------------------------------------------------------------------------ NSTEP = 6816 TIME(PS) = 6.816 TEMP(K) = 1048.50 PRESS = 0.0 Etot = 7.7730 EKtot = 6.2507 EPtot = 1.5224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5704 EAMBER (non-restraint) = -0.0480 ------------------------------------------------------------------------------ NSTEP = 6817 TIME(PS) = 6.817 TEMP(K) = 1027.57 PRESS = 0.0 Etot = 7.6470 EKtot = 6.1259 EPtot = 1.5211 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5691 EAMBER (non-restraint) = -0.0480 ------------------------------------------------------------------------------ NSTEP = 6818 TIME(PS) = 6.818 TEMP(K) = 1027.06 PRESS = 0.0 Etot = 7.6427 EKtot = 6.1229 EPtot = 1.5198 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0481 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5679 EAMBER (non-restraint) = -0.0481 ------------------------------------------------------------------------------ NSTEP = 6819 TIME(PS) = 6.819 TEMP(K) = 1046.40 PRESS = 0.0 Etot = 7.7568 EKtot = 6.2382 EPtot = 1.5186 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0481 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5667 EAMBER (non-restraint) = -0.0481 ------------------------------------------------------------------------------ NSTEP = 6820 TIME(PS) = 6.820 TEMP(K) = 1058.50 PRESS = 0.0 Etot = 7.8278 EKtot = 6.3104 EPtot = 1.5174 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0481 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5656 EAMBER (non-restraint) = -0.0481 ------------------------------------------------------------------------------ NSTEP = 6821 TIME(PS) = 6.821 TEMP(K) = 1050.31 PRESS = 0.0 Etot = 7.7776 EKtot = 6.2615 EPtot = 1.5161 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0482 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5642 EAMBER (non-restraint) = -0.0482 ------------------------------------------------------------------------------ NSTEP = 6822 TIME(PS) = 6.822 TEMP(K) = 1048.20 PRESS = 0.0 Etot = 7.7634 EKtot = 6.2489 EPtot = 1.5145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0482 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5627 EAMBER (non-restraint) = -0.0482 ------------------------------------------------------------------------------ NSTEP = 6823 TIME(PS) = 6.823 TEMP(K) = 1064.99 PRESS = 0.0 Etot = 7.8620 EKtot = 6.3490 EPtot = 1.5129 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0482 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5612 EAMBER (non-restraint) = -0.0482 ------------------------------------------------------------------------------ NSTEP = 6824 TIME(PS) = 6.824 TEMP(K) = 1089.51 PRESS = 0.0 Etot = 8.0066 EKtot = 6.4952 EPtot = 1.5114 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0483 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5597 EAMBER (non-restraint) = -0.0483 ------------------------------------------------------------------------------ NSTEP = 6825 TIME(PS) = 6.825 TEMP(K) = 1101.34 PRESS = 0.0 Etot = 8.0755 EKtot = 6.5657 EPtot = 1.5098 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0483 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5581 EAMBER (non-restraint) = -0.0483 ------------------------------------------------------------------------------ NSTEP = 6826 TIME(PS) = 6.826 TEMP(K) = 1106.95 PRESS = 0.0 Etot = 8.1073 EKtot = 6.5992 EPtot = 1.5081 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0483 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5565 EAMBER (non-restraint) = -0.0483 ------------------------------------------------------------------------------ NSTEP = 6827 TIME(PS) = 6.827 TEMP(K) = 1103.83 PRESS = 0.0 Etot = 8.0870 EKtot = 6.5806 EPtot = 1.5064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0484 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5548 EAMBER (non-restraint) = -0.0484 ------------------------------------------------------------------------------ NSTEP = 6828 TIME(PS) = 6.828 TEMP(K) = 1094.16 PRESS = 0.0 Etot = 8.0276 EKtot = 6.5229 EPtot = 1.5047 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0484 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5531 EAMBER (non-restraint) = -0.0484 ------------------------------------------------------------------------------ NSTEP = 6829 TIME(PS) = 6.829 TEMP(K) = 1085.66 PRESS = 0.0 Etot = 7.9753 EKtot = 6.4723 EPtot = 1.5031 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0485 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5515 EAMBER (non-restraint) = -0.0485 ------------------------------------------------------------------------------ NSTEP = 6830 TIME(PS) = 6.830 TEMP(K) = 1084.36 PRESS = 0.0 Etot = 7.9659 EKtot = 6.4645 EPtot = 1.5014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0485 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5499 EAMBER (non-restraint) = -0.0485 ------------------------------------------------------------------------------ NSTEP = 6831 TIME(PS) = 6.831 TEMP(K) = 1097.66 PRESS = 0.0 Etot = 8.0435 EKtot = 6.5438 EPtot = 1.4998 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0485 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5483 EAMBER (non-restraint) = -0.0485 ------------------------------------------------------------------------------ NSTEP = 6832 TIME(PS) = 6.832 TEMP(K) = 1101.79 PRESS = 0.0 Etot = 8.0668 EKtot = 6.5684 EPtot = 1.4984 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5470 EAMBER (non-restraint) = -0.0486 ------------------------------------------------------------------------------ NSTEP = 6833 TIME(PS) = 6.833 TEMP(K) = 1085.39 PRESS = 0.0 Etot = 7.9676 EKtot = 6.4706 EPtot = 1.4970 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5456 EAMBER (non-restraint) = -0.0486 ------------------------------------------------------------------------------ NSTEP = 6834 TIME(PS) = 6.834 TEMP(K) = 1053.87 PRESS = 0.0 Etot = 7.7782 EKtot = 6.2827 EPtot = 1.4955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5441 EAMBER (non-restraint) = -0.0486 ------------------------------------------------------------------------------ NSTEP = 6835 TIME(PS) = 6.835 TEMP(K) = 1048.57 PRESS = 0.0 Etot = 7.7449 EKtot = 6.2511 EPtot = 1.4938 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0487 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5425 EAMBER (non-restraint) = -0.0487 ------------------------------------------------------------------------------ NSTEP = 6836 TIME(PS) = 6.836 TEMP(K) = 1057.80 PRESS = 0.0 Etot = 7.7982 EKtot = 6.3062 EPtot = 1.4920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0487 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5407 EAMBER (non-restraint) = -0.0487 ------------------------------------------------------------------------------ NSTEP = 6837 TIME(PS) = 6.837 TEMP(K) = 1063.34 PRESS = 0.0 Etot = 7.8295 EKtot = 6.3392 EPtot = 1.4903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5391 EAMBER (non-restraint) = -0.0488 ------------------------------------------------------------------------------ NSTEP = 6838 TIME(PS) = 6.838 TEMP(K) = 1088.16 PRESS = 0.0 Etot = 7.9759 EKtot = 6.4872 EPtot = 1.4887 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5375 EAMBER (non-restraint) = -0.0488 ------------------------------------------------------------------------------ NSTEP = 6839 TIME(PS) = 6.839 TEMP(K) = 1090.68 PRESS = 0.0 Etot = 7.9894 EKtot = 6.5022 EPtot = 1.4873 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5361 EAMBER (non-restraint) = -0.0488 ------------------------------------------------------------------------------ NSTEP = 6840 TIME(PS) = 6.840 TEMP(K) = 1069.44 PRESS = 0.0 Etot = 7.8613 EKtot = 6.3755 EPtot = 1.4858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0489 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5346 EAMBER (non-restraint) = -0.0489 ------------------------------------------------------------------------------ NSTEP = 6841 TIME(PS) = 6.841 TEMP(K) = 1054.51 PRESS = 0.0 Etot = 7.7709 EKtot = 6.2865 EPtot = 1.4844 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0489 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5333 EAMBER (non-restraint) = -0.0489 ------------------------------------------------------------------------------ NSTEP = 6842 TIME(PS) = 6.842 TEMP(K) = 1037.50 PRESS = 0.0 Etot = 7.6683 EKtot = 6.1851 EPtot = 1.4831 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0489 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5321 EAMBER (non-restraint) = -0.0489 ------------------------------------------------------------------------------ NSTEP = 6843 TIME(PS) = 6.843 TEMP(K) = 1039.14 PRESS = 0.0 Etot = 7.6770 EKtot = 6.1949 EPtot = 1.4821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0490 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5311 EAMBER (non-restraint) = -0.0490 ------------------------------------------------------------------------------ NSTEP = 6844 TIME(PS) = 6.844 TEMP(K) = 1052.66 PRESS = 0.0 Etot = 7.7565 EKtot = 6.2755 EPtot = 1.4810 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0490 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5300 EAMBER (non-restraint) = -0.0490 ------------------------------------------------------------------------------ NSTEP = 6845 TIME(PS) = 6.845 TEMP(K) = 1071.36 PRESS = 0.0 Etot = 7.8669 EKtot = 6.3870 EPtot = 1.4800 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0490 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5290 EAMBER (non-restraint) = -0.0490 ------------------------------------------------------------------------------ NSTEP = 6846 TIME(PS) = 6.846 TEMP(K) = 1095.71 PRESS = 0.0 Etot = 8.0113 EKtot = 6.5322 EPtot = 1.4791 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5282 EAMBER (non-restraint) = -0.0491 ------------------------------------------------------------------------------ NSTEP = 6847 TIME(PS) = 6.847 TEMP(K) = 1120.55 PRESS = 0.0 Etot = 8.1585 EKtot = 6.6802 EPtot = 1.4782 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5273 EAMBER (non-restraint) = -0.0491 ------------------------------------------------------------------------------ NSTEP = 6848 TIME(PS) = 6.848 TEMP(K) = 1135.82 PRESS = 0.0 Etot = 8.2488 EKtot = 6.7713 EPtot = 1.4775 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5267 EAMBER (non-restraint) = -0.0491 ------------------------------------------------------------------------------ NSTEP = 6849 TIME(PS) = 6.849 TEMP(K) = 1152.74 PRESS = 0.0 Etot = 8.3489 EKtot = 6.8721 EPtot = 1.4768 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5259 EAMBER (non-restraint) = -0.0492 ------------------------------------------------------------------------------ NSTEP = 6850 TIME(PS) = 6.850 TEMP(K) = 1181.14 PRESS = 0.0 Etot = 8.5176 EKtot = 7.0415 EPtot = 1.4761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5253 EAMBER (non-restraint) = -0.0492 ------------------------------------------------------------------------------ NSTEP = 6851 TIME(PS) = 6.851 TEMP(K) = 1172.91 PRESS = 0.0 Etot = 8.4678 EKtot = 6.9924 EPtot = 1.4754 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0493 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5247 EAMBER (non-restraint) = -0.0493 ------------------------------------------------------------------------------ NSTEP = 6852 TIME(PS) = 6.852 TEMP(K) = 1163.84 PRESS = 0.0 Etot = 8.4129 EKtot = 6.9383 EPtot = 1.4746 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0493 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5239 EAMBER (non-restraint) = -0.0493 ------------------------------------------------------------------------------ NSTEP = 6853 TIME(PS) = 6.853 TEMP(K) = 1184.40 PRESS = 0.0 Etot = 8.5347 EKtot = 7.0609 EPtot = 1.4738 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0493 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5231 EAMBER (non-restraint) = -0.0493 ------------------------------------------------------------------------------ NSTEP = 6854 TIME(PS) = 6.854 TEMP(K) = 1194.28 PRESS = 0.0 Etot = 8.5929 EKtot = 7.1198 EPtot = 1.4731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0494 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5225 EAMBER (non-restraint) = -0.0494 ------------------------------------------------------------------------------ NSTEP = 6855 TIME(PS) = 6.855 TEMP(K) = 1173.01 PRESS = 0.0 Etot = 8.4657 EKtot = 6.9930 EPtot = 1.4727 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0494 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5222 EAMBER (non-restraint) = -0.0494 ------------------------------------------------------------------------------ NSTEP = 6856 TIME(PS) = 6.856 TEMP(K) = 1136.06 PRESS = 0.0 Etot = 8.2450 EKtot = 6.7727 EPtot = 1.4723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0495 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5218 EAMBER (non-restraint) = -0.0495 ------------------------------------------------------------------------------ NSTEP = 6857 TIME(PS) = 6.857 TEMP(K) = 1129.09 PRESS = 0.0 Etot = 8.2032 EKtot = 6.7312 EPtot = 1.4721 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0495 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5216 EAMBER (non-restraint) = -0.0495 ------------------------------------------------------------------------------ NSTEP = 6858 TIME(PS) = 6.858 TEMP(K) = 1134.40 PRESS = 0.0 Etot = 8.2346 EKtot = 6.7628 EPtot = 1.4718 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0496 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5214 EAMBER (non-restraint) = -0.0496 ------------------------------------------------------------------------------ NSTEP = 6859 TIME(PS) = 6.859 TEMP(K) = 1128.05 PRESS = 0.0 Etot = 8.1964 EKtot = 6.7250 EPtot = 1.4715 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0496 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5211 EAMBER (non-restraint) = -0.0496 ------------------------------------------------------------------------------ NSTEP = 6860 TIME(PS) = 6.860 TEMP(K) = 1130.65 PRESS = 0.0 Etot = 8.2117 EKtot = 6.7405 EPtot = 1.4713 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0497 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5210 EAMBER (non-restraint) = -0.0497 ------------------------------------------------------------------------------ NSTEP = 6861 TIME(PS) = 6.861 TEMP(K) = 1145.24 PRESS = 0.0 Etot = 8.2986 EKtot = 6.8274 EPtot = 1.4712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0497 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5209 EAMBER (non-restraint) = -0.0497 ------------------------------------------------------------------------------ NSTEP = 6862 TIME(PS) = 6.862 TEMP(K) = 1166.37 PRESS = 0.0 Etot = 8.4245 EKtot = 6.9534 EPtot = 1.4711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0498 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5209 EAMBER (non-restraint) = -0.0498 ------------------------------------------------------------------------------ NSTEP = 6863 TIME(PS) = 6.863 TEMP(K) = 1200.76 PRESS = 0.0 Etot = 8.6294 EKtot = 7.1584 EPtot = 1.4710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0498 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5208 EAMBER (non-restraint) = -0.0498 ------------------------------------------------------------------------------ NSTEP = 6864 TIME(PS) = 6.864 TEMP(K) = 1233.37 PRESS = 0.0 Etot = 8.8239 EKtot = 7.3528 EPtot = 1.4710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0499 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5209 EAMBER (non-restraint) = -0.0499 ------------------------------------------------------------------------------ NSTEP = 6865 TIME(PS) = 6.865 TEMP(K) = 1247.27 PRESS = 0.0 Etot = 8.9067 EKtot = 7.4357 EPtot = 1.4710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0499 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5210 EAMBER (non-restraint) = -0.0499 ------------------------------------------------------------------------------ NSTEP = 6866 TIME(PS) = 6.866 TEMP(K) = 1283.59 PRESS = 0.0 Etot = 9.1231 EKtot = 7.6522 EPtot = 1.4708 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0500 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5208 EAMBER (non-restraint) = -0.0500 ------------------------------------------------------------------------------ NSTEP = 6867 TIME(PS) = 6.867 TEMP(K) = 1315.01 PRESS = 0.0 Etot = 9.3102 EKtot = 7.8396 EPtot = 1.4707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0500 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5207 EAMBER (non-restraint) = -0.0500 ------------------------------------------------------------------------------ NSTEP = 6868 TIME(PS) = 6.868 TEMP(K) = 1324.50 PRESS = 0.0 Etot = 9.3668 EKtot = 7.8961 EPtot = 1.4707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0501 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5208 EAMBER (non-restraint) = -0.0501 ------------------------------------------------------------------------------ NSTEP = 6869 TIME(PS) = 6.869 TEMP(K) = 1325.36 PRESS = 0.0 Etot = 9.3721 EKtot = 7.9012 EPtot = 1.4708 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0501 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5210 EAMBER (non-restraint) = -0.0501 ------------------------------------------------------------------------------ NSTEP = 6870 TIME(PS) = 6.870 TEMP(K) = 1307.78 PRESS = 0.0 Etot = 9.2672 EKtot = 7.7964 EPtot = 1.4708 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0502 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5210 EAMBER (non-restraint) = -0.0502 ------------------------------------------------------------------------------ NSTEP = 6871 TIME(PS) = 6.871 TEMP(K) = 1327.52 PRESS = 0.0 Etot = 9.3849 EKtot = 7.9141 EPtot = 1.4707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0502 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5210 EAMBER (non-restraint) = -0.0502 ------------------------------------------------------------------------------ NSTEP = 6872 TIME(PS) = 6.872 TEMP(K) = 1353.15 PRESS = 0.0 Etot = 9.5377 EKtot = 8.0669 EPtot = 1.4707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0503 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5210 EAMBER (non-restraint) = -0.0503 ------------------------------------------------------------------------------ NSTEP = 6873 TIME(PS) = 6.873 TEMP(K) = 1349.65 PRESS = 0.0 Etot = 9.5165 EKtot = 8.0460 EPtot = 1.4705 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0503 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5208 EAMBER (non-restraint) = -0.0503 ------------------------------------------------------------------------------ NSTEP = 6874 TIME(PS) = 6.874 TEMP(K) = 1330.58 PRESS = 0.0 Etot = 9.4027 EKtot = 7.9323 EPtot = 1.4703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0504 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5207 EAMBER (non-restraint) = -0.0504 ------------------------------------------------------------------------------ NSTEP = 6875 TIME(PS) = 6.875 TEMP(K) = 1309.75 PRESS = 0.0 Etot = 9.2785 EKtot = 7.8082 EPtot = 1.4703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0504 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5207 EAMBER (non-restraint) = -0.0504 ------------------------------------------------------------------------------ NSTEP = 6876 TIME(PS) = 6.876 TEMP(K) = 1295.28 PRESS = 0.0 Etot = 9.1922 EKtot = 7.7219 EPtot = 1.4703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0505 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5208 EAMBER (non-restraint) = -0.0505 ------------------------------------------------------------------------------ NSTEP = 6877 TIME(PS) = 6.877 TEMP(K) = 1293.15 PRESS = 0.0 Etot = 9.1798 EKtot = 7.7092 EPtot = 1.4706 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0505 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5212 EAMBER (non-restraint) = -0.0505 ------------------------------------------------------------------------------ NSTEP = 6878 TIME(PS) = 6.878 TEMP(K) = 1305.23 PRESS = 0.0 Etot = 9.2524 EKtot = 7.7812 EPtot = 1.4712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0506 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5218 EAMBER (non-restraint) = -0.0506 ------------------------------------------------------------------------------ NSTEP = 6879 TIME(PS) = 6.879 TEMP(K) = 1310.94 PRESS = 0.0 Etot = 9.2871 EKtot = 7.8152 EPtot = 1.4719 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0506 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5225 EAMBER (non-restraint) = -0.0506 ------------------------------------------------------------------------------ NSTEP = 6880 TIME(PS) = 6.880 TEMP(K) = 1335.47 PRESS = 0.0 Etot = 9.4343 EKtot = 7.9615 EPtot = 1.4727 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0506 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5234 EAMBER (non-restraint) = -0.0506 ------------------------------------------------------------------------------ NSTEP = 6881 TIME(PS) = 6.881 TEMP(K) = 1367.44 PRESS = 0.0 Etot = 9.6260 EKtot = 8.1521 EPtot = 1.4739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0507 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5245 EAMBER (non-restraint) = -0.0507 ------------------------------------------------------------------------------ NSTEP = 6882 TIME(PS) = 6.882 TEMP(K) = 1352.73 PRESS = 0.0 Etot = 9.5394 EKtot = 8.0644 EPtot = 1.4749 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0507 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5257 EAMBER (non-restraint) = -0.0507 ------------------------------------------------------------------------------ NSTEP = 6883 TIME(PS) = 6.883 TEMP(K) = 1304.25 PRESS = 0.0 Etot = 9.2516 EKtot = 7.7754 EPtot = 1.4763 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0508 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5270 EAMBER (non-restraint) = -0.0508 ------------------------------------------------------------------------------ NSTEP = 6884 TIME(PS) = 6.884 TEMP(K) = 1278.69 PRESS = 0.0 Etot = 9.1003 EKtot = 7.6230 EPtot = 1.4773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0508 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5282 EAMBER (non-restraint) = -0.0508 ------------------------------------------------------------------------------ NSTEP = 6885 TIME(PS) = 6.885 TEMP(K) = 1264.07 PRESS = 0.0 Etot = 9.0142 EKtot = 7.5358 EPtot = 1.4784 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0509 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5293 EAMBER (non-restraint) = -0.0509 ------------------------------------------------------------------------------ NSTEP = 6886 TIME(PS) = 6.886 TEMP(K) = 1256.62 PRESS = 0.0 Etot = 8.9708 EKtot = 7.4914 EPtot = 1.4794 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0509 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5303 EAMBER (non-restraint) = -0.0509 ------------------------------------------------------------------------------ NSTEP = 6887 TIME(PS) = 6.887 TEMP(K) = 1246.63 PRESS = 0.0 Etot = 8.9122 EKtot = 7.4319 EPtot = 1.4803 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0510 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5313 EAMBER (non-restraint) = -0.0510 ------------------------------------------------------------------------------ NSTEP = 6888 TIME(PS) = 6.888 TEMP(K) = 1226.68 PRESS = 0.0 Etot = 8.7943 EKtot = 7.3129 EPtot = 1.4814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0510 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5325 EAMBER (non-restraint) = -0.0510 ------------------------------------------------------------------------------ NSTEP = 6889 TIME(PS) = 6.889 TEMP(K) = 1224.81 PRESS = 0.0 Etot = 8.7842 EKtot = 7.3018 EPtot = 1.4824 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0511 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5335 EAMBER (non-restraint) = -0.0511 ------------------------------------------------------------------------------ NSTEP = 6890 TIME(PS) = 6.890 TEMP(K) = 1226.33 PRESS = 0.0 Etot = 8.7942 EKtot = 7.3109 EPtot = 1.4834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0511 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5345 EAMBER (non-restraint) = -0.0511 ------------------------------------------------------------------------------ NSTEP = 6891 TIME(PS) = 6.891 TEMP(K) = 1211.30 PRESS = 0.0 Etot = 8.7054 EKtot = 7.2212 EPtot = 1.4842 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0512 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5353 EAMBER (non-restraint) = -0.0512 ------------------------------------------------------------------------------ NSTEP = 6892 TIME(PS) = 6.892 TEMP(K) = 1211.60 PRESS = 0.0 Etot = 8.7081 EKtot = 7.2230 EPtot = 1.4851 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0512 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5363 EAMBER (non-restraint) = -0.0512 ------------------------------------------------------------------------------ NSTEP = 6893 TIME(PS) = 6.893 TEMP(K) = 1217.13 PRESS = 0.0 Etot = 8.7421 EKtot = 7.2560 EPtot = 1.4860 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0513 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5373 EAMBER (non-restraint) = -0.0513 ------------------------------------------------------------------------------ NSTEP = 6894 TIME(PS) = 6.894 TEMP(K) = 1224.66 PRESS = 0.0 Etot = 8.7877 EKtot = 7.3009 EPtot = 1.4868 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0513 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5381 EAMBER (non-restraint) = -0.0513 ------------------------------------------------------------------------------ NSTEP = 6895 TIME(PS) = 6.895 TEMP(K) = 1255.12 PRESS = 0.0 Etot = 8.9699 EKtot = 7.4825 EPtot = 1.4874 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0514 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5388 EAMBER (non-restraint) = -0.0514 ------------------------------------------------------------------------------ NSTEP = 6896 TIME(PS) = 6.896 TEMP(K) = 1268.56 PRESS = 0.0 Etot = 9.0504 EKtot = 7.5626 EPtot = 1.4878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0514 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5392 EAMBER (non-restraint) = -0.0514 ------------------------------------------------------------------------------ NSTEP = 6897 TIME(PS) = 6.897 TEMP(K) = 1267.81 PRESS = 0.0 Etot = 9.0464 EKtot = 7.5581 EPtot = 1.4883 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0515 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5397 EAMBER (non-restraint) = -0.0515 ------------------------------------------------------------------------------ NSTEP = 6898 TIME(PS) = 6.898 TEMP(K) = 1263.36 PRESS = 0.0 Etot = 9.0203 EKtot = 7.5316 EPtot = 1.4887 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0515 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5402 EAMBER (non-restraint) = -0.0515 ------------------------------------------------------------------------------ NSTEP = 6899 TIME(PS) = 6.899 TEMP(K) = 1248.38 PRESS = 0.0 Etot = 8.9314 EKtot = 7.4423 EPtot = 1.4891 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0516 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5407 EAMBER (non-restraint) = -0.0516 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 6.900 TEMP(K) = 1247.87 PRESS = 0.0 Etot = 8.9288 EKtot = 7.4393 EPtot = 1.4895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0517 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5411 EAMBER (non-restraint) = -0.0517 ------------------------------------------------------------------------------ NSTEP = 6901 TIME(PS) = 6.901 TEMP(K) = 1269.30 PRESS = 0.0 Etot = 9.0571 EKtot = 7.5670 EPtot = 1.4901 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0517 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5418 EAMBER (non-restraint) = -0.0517 ------------------------------------------------------------------------------ NSTEP = 6902 TIME(PS) = 6.902 TEMP(K) = 1274.33 PRESS = 0.0 Etot = 9.0876 EKtot = 7.5970 EPtot = 1.4906 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0518 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5424 EAMBER (non-restraint) = -0.0518 ------------------------------------------------------------------------------ NSTEP = 6903 TIME(PS) = 6.903 TEMP(K) = 1258.89 PRESS = 0.0 Etot = 8.9964 EKtot = 7.5050 EPtot = 1.4914 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0519 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5432 EAMBER (non-restraint) = -0.0519 ------------------------------------------------------------------------------ NSTEP = 6904 TIME(PS) = 6.904 TEMP(K) = 1237.84 PRESS = 0.0 Etot = 8.8714 EKtot = 7.3794 EPtot = 1.4919 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0519 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5439 EAMBER (non-restraint) = -0.0519 ------------------------------------------------------------------------------ NSTEP = 6905 TIME(PS) = 6.905 TEMP(K) = 1220.75 PRESS = 0.0 Etot = 8.7702 EKtot = 7.2776 EPtot = 1.4926 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0520 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5446 EAMBER (non-restraint) = -0.0520 ------------------------------------------------------------------------------ NSTEP = 6906 TIME(PS) = 6.906 TEMP(K) = 1206.43 PRESS = 0.0 Etot = 8.6853 EKtot = 7.1922 EPtot = 1.4931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0521 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5452 EAMBER (non-restraint) = -0.0521 ------------------------------------------------------------------------------ NSTEP = 6907 TIME(PS) = 6.907 TEMP(K) = 1209.75 PRESS = 0.0 Etot = 8.7054 EKtot = 7.2120 EPtot = 1.4934 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0522 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5456 EAMBER (non-restraint) = -0.0522 ------------------------------------------------------------------------------ NSTEP = 6908 TIME(PS) = 6.908 TEMP(K) = 1231.89 PRESS = 0.0 Etot = 8.8379 EKtot = 7.3440 EPtot = 1.4939 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0523 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5462 EAMBER (non-restraint) = -0.0523 ------------------------------------------------------------------------------ NSTEP = 6909 TIME(PS) = 6.909 TEMP(K) = 1228.31 PRESS = 0.0 Etot = 8.8169 EKtot = 7.3227 EPtot = 1.4942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0524 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5466 EAMBER (non-restraint) = -0.0524 ------------------------------------------------------------------------------ NSTEP = 6910 TIME(PS) = 6.910 TEMP(K) = 1215.09 PRESS = 0.0 Etot = 8.7383 EKtot = 7.2439 EPtot = 1.4944 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0524 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5468 EAMBER (non-restraint) = -0.0524 ------------------------------------------------------------------------------ NSTEP = 6911 TIME(PS) = 6.911 TEMP(K) = 1207.89 PRESS = 0.0 Etot = 8.6955 EKtot = 7.2009 EPtot = 1.4946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0525 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5471 EAMBER (non-restraint) = -0.0525 ------------------------------------------------------------------------------ NSTEP = 6912 TIME(PS) = 6.912 TEMP(K) = 1200.28 PRESS = 0.0 Etot = 8.6503 EKtot = 7.1555 EPtot = 1.4948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0526 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5474 EAMBER (non-restraint) = -0.0526 ------------------------------------------------------------------------------ NSTEP = 6913 TIME(PS) = 6.913 TEMP(K) = 1187.89 PRESS = 0.0 Etot = 8.5769 EKtot = 7.0817 EPtot = 1.4952 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0527 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5480 EAMBER (non-restraint) = -0.0527 ------------------------------------------------------------------------------ NSTEP = 6914 TIME(PS) = 6.914 TEMP(K) = 1186.49 PRESS = 0.0 Etot = 8.5688 EKtot = 7.0733 EPtot = 1.4955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0528 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5483 EAMBER (non-restraint) = -0.0528 ------------------------------------------------------------------------------ NSTEP = 6915 TIME(PS) = 6.915 TEMP(K) = 1214.02 PRESS = 0.0 Etot = 8.7331 EKtot = 7.2375 EPtot = 1.4956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0529 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5485 EAMBER (non-restraint) = -0.0529 ------------------------------------------------------------------------------ NSTEP = 6916 TIME(PS) = 6.916 TEMP(K) = 1221.87 PRESS = 0.0 Etot = 8.7799 EKtot = 7.2843 EPtot = 1.4956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0530 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5486 EAMBER (non-restraint) = -0.0530 ------------------------------------------------------------------------------ NSTEP = 6917 TIME(PS) = 6.917 TEMP(K) = 1211.34 PRESS = 0.0 Etot = 8.7172 EKtot = 7.2215 EPtot = 1.4957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0531 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5488 EAMBER (non-restraint) = -0.0531 ------------------------------------------------------------------------------ NSTEP = 6918 TIME(PS) = 6.918 TEMP(K) = 1244.23 PRESS = 0.0 Etot = 8.9133 EKtot = 7.4176 EPtot = 1.4957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0532 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5489 EAMBER (non-restraint) = -0.0532 ------------------------------------------------------------------------------ NSTEP = 6919 TIME(PS) = 6.919 TEMP(K) = 1264.13 PRESS = 0.0 Etot = 9.0322 EKtot = 7.5362 EPtot = 1.4960 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0533 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5493 EAMBER (non-restraint) = -0.0533 ------------------------------------------------------------------------------ NSTEP = 6920 TIME(PS) = 6.920 TEMP(K) = 1242.25 PRESS = 0.0 Etot = 8.9019 EKtot = 7.4058 EPtot = 1.4961 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0534 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5495 EAMBER (non-restraint) = -0.0534 ------------------------------------------------------------------------------ NSTEP = 6921 TIME(PS) = 6.921 TEMP(K) = 1280.39 PRESS = 0.0 Etot = 9.1294 EKtot = 7.6331 EPtot = 1.4962 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0535 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5497 EAMBER (non-restraint) = -0.0535 ------------------------------------------------------------------------------ NSTEP = 6922 TIME(PS) = 6.922 TEMP(K) = 1306.38 PRESS = 0.0 Etot = 9.2847 EKtot = 7.7881 EPtot = 1.4966 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0536 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5501 EAMBER (non-restraint) = -0.0536 ------------------------------------------------------------------------------ NSTEP = 6923 TIME(PS) = 6.923 TEMP(K) = 1301.31 PRESS = 0.0 Etot = 9.2544 EKtot = 7.7579 EPtot = 1.4966 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0537 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5503 EAMBER (non-restraint) = -0.0537 ------------------------------------------------------------------------------ NSTEP = 6924 TIME(PS) = 6.924 TEMP(K) = 1315.89 PRESS = 0.0 Etot = 9.3414 EKtot = 7.8448 EPtot = 1.4967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0538 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5504 EAMBER (non-restraint) = -0.0538 ------------------------------------------------------------------------------ NSTEP = 6925 TIME(PS) = 6.925 TEMP(K) = 1324.17 PRESS = 0.0 Etot = 9.3910 EKtot = 7.8942 EPtot = 1.4968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0539 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5507 EAMBER (non-restraint) = -0.0539 ------------------------------------------------------------------------------ NSTEP = 6926 TIME(PS) = 6.926 TEMP(K) = 1330.25 PRESS = 0.0 Etot = 9.4272 EKtot = 7.9304 EPtot = 1.4968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0540 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5508 EAMBER (non-restraint) = -0.0540 ------------------------------------------------------------------------------ NSTEP = 6927 TIME(PS) = 6.927 TEMP(K) = 1345.56 PRESS = 0.0 Etot = 9.5183 EKtot = 8.0216 EPtot = 1.4967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0541 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5507 EAMBER (non-restraint) = -0.0541 ------------------------------------------------------------------------------ NSTEP = 6928 TIME(PS) = 6.928 TEMP(K) = 1364.88 PRESS = 0.0 Etot = 9.6332 EKtot = 8.1368 EPtot = 1.4963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0542 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5505 EAMBER (non-restraint) = -0.0542 ------------------------------------------------------------------------------ NSTEP = 6929 TIME(PS) = 6.929 TEMP(K) = 1339.55 PRESS = 0.0 Etot = 9.4818 EKtot = 7.9858 EPtot = 1.4960 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0542 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5502 EAMBER (non-restraint) = -0.0542 ------------------------------------------------------------------------------ NSTEP = 6930 TIME(PS) = 6.930 TEMP(K) = 1328.82 PRESS = 0.0 Etot = 9.4175 EKtot = 7.9219 EPtot = 1.4956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0543 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5500 EAMBER (non-restraint) = -0.0543 ------------------------------------------------------------------------------ NSTEP = 6931 TIME(PS) = 6.931 TEMP(K) = 1358.66 PRESS = 0.0 Etot = 9.5952 EKtot = 8.0997 EPtot = 1.4955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0544 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5499 EAMBER (non-restraint) = -0.0544 ------------------------------------------------------------------------------ NSTEP = 6932 TIME(PS) = 6.932 TEMP(K) = 1367.98 PRESS = 0.0 Etot = 9.6506 EKtot = 8.1553 EPtot = 1.4954 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0545 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5499 EAMBER (non-restraint) = -0.0545 ------------------------------------------------------------------------------ NSTEP = 6933 TIME(PS) = 6.933 TEMP(K) = 1361.03 PRESS = 0.0 Etot = 9.6090 EKtot = 8.1139 EPtot = 1.4951 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0546 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5498 EAMBER (non-restraint) = -0.0546 ------------------------------------------------------------------------------ NSTEP = 6934 TIME(PS) = 6.934 TEMP(K) = 1346.51 PRESS = 0.0 Etot = 9.5223 EKtot = 8.0273 EPtot = 1.4950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0547 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5498 EAMBER (non-restraint) = -0.0547 ------------------------------------------------------------------------------ NSTEP = 6935 TIME(PS) = 6.935 TEMP(K) = 1332.70 PRESS = 0.0 Etot = 9.4399 EKtot = 7.9450 EPtot = 1.4949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0548 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5497 EAMBER (non-restraint) = -0.0548 ------------------------------------------------------------------------------ NSTEP = 6936 TIME(PS) = 6.936 TEMP(K) = 1338.33 PRESS = 0.0 Etot = 9.4735 EKtot = 7.9786 EPtot = 1.4949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0549 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5499 EAMBER (non-restraint) = -0.0549 ------------------------------------------------------------------------------ NSTEP = 6937 TIME(PS) = 6.937 TEMP(K) = 1348.65 PRESS = 0.0 Etot = 9.5351 EKtot = 8.0400 EPtot = 1.4951 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0550 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5501 EAMBER (non-restraint) = -0.0550 ------------------------------------------------------------------------------ NSTEP = 6938 TIME(PS) = 6.938 TEMP(K) = 1356.60 PRESS = 0.0 Etot = 9.5826 EKtot = 8.0875 EPtot = 1.4952 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0551 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5503 EAMBER (non-restraint) = -0.0551 ------------------------------------------------------------------------------ NSTEP = 6939 TIME(PS) = 6.939 TEMP(K) = 1355.74 PRESS = 0.0 Etot = 9.5773 EKtot = 8.0823 EPtot = 1.4950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0552 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5502 EAMBER (non-restraint) = -0.0552 ------------------------------------------------------------------------------ NSTEP = 6940 TIME(PS) = 6.940 TEMP(K) = 1339.29 PRESS = 0.0 Etot = 9.4792 EKtot = 7.9843 EPtot = 1.4949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0553 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5502 EAMBER (non-restraint) = -0.0553 ------------------------------------------------------------------------------ NSTEP = 6941 TIME(PS) = 6.941 TEMP(K) = 1337.37 PRESS = 0.0 Etot = 9.4677 EKtot = 7.9729 EPtot = 1.4949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0554 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5503 EAMBER (non-restraint) = -0.0554 ------------------------------------------------------------------------------ NSTEP = 6942 TIME(PS) = 6.942 TEMP(K) = 1336.14 PRESS = 0.0 Etot = 9.4601 EKtot = 7.9655 EPtot = 1.4946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0555 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5501 EAMBER (non-restraint) = -0.0555 ------------------------------------------------------------------------------ NSTEP = 6943 TIME(PS) = 6.943 TEMP(K) = 1301.21 PRESS = 0.0 Etot = 9.2519 EKtot = 7.7573 EPtot = 1.4946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0556 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5503 EAMBER (non-restraint) = -0.0556 ------------------------------------------------------------------------------ NSTEP = 6944 TIME(PS) = 6.944 TEMP(K) = 1267.76 PRESS = 0.0 Etot = 9.0525 EKtot = 7.5579 EPtot = 1.4946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0558 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5504 EAMBER (non-restraint) = -0.0558 ------------------------------------------------------------------------------ NSTEP = 6945 TIME(PS) = 6.945 TEMP(K) = 1252.98 PRESS = 0.0 Etot = 8.9645 EKtot = 7.4698 EPtot = 1.4948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0559 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5506 EAMBER (non-restraint) = -0.0559 ------------------------------------------------------------------------------ NSTEP = 6946 TIME(PS) = 6.946 TEMP(K) = 1271.23 PRESS = 0.0 Etot = 9.0735 EKtot = 7.5785 EPtot = 1.4949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0560 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5509 EAMBER (non-restraint) = -0.0560 ------------------------------------------------------------------------------ NSTEP = 6947 TIME(PS) = 6.947 TEMP(K) = 1286.59 PRESS = 0.0 Etot = 9.1649 EKtot = 7.6701 EPtot = 1.4949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0561 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5509 EAMBER (non-restraint) = -0.0561 ------------------------------------------------------------------------------ NSTEP = 6948 TIME(PS) = 6.948 TEMP(K) = 1281.38 PRESS = 0.0 Etot = 9.1338 EKtot = 7.6390 EPtot = 1.4947 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0562 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5509 EAMBER (non-restraint) = -0.0562 ------------------------------------------------------------------------------ NSTEP = 6949 TIME(PS) = 6.949 TEMP(K) = 1276.47 PRESS = 0.0 Etot = 9.1042 EKtot = 7.6097 EPtot = 1.4944 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0563 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5507 EAMBER (non-restraint) = -0.0563 ------------------------------------------------------------------------------ NSTEP = 6950 TIME(PS) = 6.950 TEMP(K) = 1282.54 PRESS = 0.0 Etot = 9.1399 EKtot = 7.6459 EPtot = 1.4940 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0564 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5504 EAMBER (non-restraint) = -0.0564 ------------------------------------------------------------------------------ NSTEP = 6951 TIME(PS) = 6.951 TEMP(K) = 1309.77 PRESS = 0.0 Etot = 9.3019 EKtot = 7.8083 EPtot = 1.4936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0565 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5501 EAMBER (non-restraint) = -0.0565 ------------------------------------------------------------------------------ NSTEP = 6952 TIME(PS) = 6.952 TEMP(K) = 1326.56 PRESS = 0.0 Etot = 9.4017 EKtot = 7.9084 EPtot = 1.4933 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0566 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5499 EAMBER (non-restraint) = -0.0566 ------------------------------------------------------------------------------ NSTEP = 6953 TIME(PS) = 6.953 TEMP(K) = 1339.11 PRESS = 0.0 Etot = 9.4763 EKtot = 7.9832 EPtot = 1.4931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0567 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5499 EAMBER (non-restraint) = -0.0567 ------------------------------------------------------------------------------ NSTEP = 6954 TIME(PS) = 6.954 TEMP(K) = 1340.37 PRESS = 0.0 Etot = 9.4836 EKtot = 7.9907 EPtot = 1.4929 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0568 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5497 EAMBER (non-restraint) = -0.0568 ------------------------------------------------------------------------------ NSTEP = 6955 TIME(PS) = 6.955 TEMP(K) = 1314.73 PRESS = 0.0 Etot = 9.3302 EKtot = 7.8378 EPtot = 1.4923 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0569 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5492 EAMBER (non-restraint) = -0.0569 ------------------------------------------------------------------------------ NSTEP = 6956 TIME(PS) = 6.956 TEMP(K) = 1279.71 PRESS = 0.0 Etot = 9.1206 EKtot = 7.6291 EPtot = 1.4915 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0570 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5485 EAMBER (non-restraint) = -0.0570 ------------------------------------------------------------------------------ NSTEP = 6957 TIME(PS) = 6.957 TEMP(K) = 1251.04 PRESS = 0.0 Etot = 8.9490 EKtot = 7.4582 EPtot = 1.4908 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0571 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5479 EAMBER (non-restraint) = -0.0571 ------------------------------------------------------------------------------ NSTEP = 6958 TIME(PS) = 6.958 TEMP(K) = 1252.97 PRESS = 0.0 Etot = 8.9600 EKtot = 7.4697 EPtot = 1.4903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0572 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5475 EAMBER (non-restraint) = -0.0572 ------------------------------------------------------------------------------ NSTEP = 6959 TIME(PS) = 6.959 TEMP(K) = 1271.21 PRESS = 0.0 Etot = 9.0680 EKtot = 7.5784 EPtot = 1.4895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5468 EAMBER (non-restraint) = -0.0573 ------------------------------------------------------------------------------ NSTEP = 6960 TIME(PS) = 6.960 TEMP(K) = 1296.31 PRESS = 0.0 Etot = 9.2168 EKtot = 7.7280 EPtot = 1.4887 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0574 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5461 EAMBER (non-restraint) = -0.0574 ------------------------------------------------------------------------------ NSTEP = 6961 TIME(PS) = 6.961 TEMP(K) = 1312.00 PRESS = 0.0 Etot = 9.3096 EKtot = 7.8216 EPtot = 1.4880 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0575 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5455 EAMBER (non-restraint) = -0.0575 ------------------------------------------------------------------------------ NSTEP = 6962 TIME(PS) = 6.962 TEMP(K) = 1320.31 PRESS = 0.0 Etot = 9.3584 EKtot = 7.8711 EPtot = 1.4873 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0576 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5449 EAMBER (non-restraint) = -0.0576 ------------------------------------------------------------------------------ NSTEP = 6963 TIME(PS) = 6.963 TEMP(K) = 1343.02 PRESS = 0.0 Etot = 9.4930 EKtot = 8.0065 EPtot = 1.4865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0577 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5442 EAMBER (non-restraint) = -0.0577 ------------------------------------------------------------------------------ NSTEP = 6964 TIME(PS) = 6.964 TEMP(K) = 1328.43 PRESS = 0.0 Etot = 9.4054 EKtot = 7.9195 EPtot = 1.4859 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0578 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5437 EAMBER (non-restraint) = -0.0578 ------------------------------------------------------------------------------ NSTEP = 6965 TIME(PS) = 6.965 TEMP(K) = 1312.10 PRESS = 0.0 Etot = 9.3073 EKtot = 7.8222 EPtot = 1.4851 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0580 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5431 EAMBER (non-restraint) = -0.0580 ------------------------------------------------------------------------------ NSTEP = 6966 TIME(PS) = 6.966 TEMP(K) = 1322.93 PRESS = 0.0 Etot = 9.3710 EKtot = 7.8867 EPtot = 1.4843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0581 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5424 EAMBER (non-restraint) = -0.0581 ------------------------------------------------------------------------------ NSTEP = 6967 TIME(PS) = 6.967 TEMP(K) = 1309.70 PRESS = 0.0 Etot = 9.2916 EKtot = 7.8079 EPtot = 1.4837 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0582 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5419 EAMBER (non-restraint) = -0.0582 ------------------------------------------------------------------------------ NSTEP = 6968 TIME(PS) = 6.968 TEMP(K) = 1306.89 PRESS = 0.0 Etot = 9.2744 EKtot = 7.7911 EPtot = 1.4833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0583 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5416 EAMBER (non-restraint) = -0.0583 ------------------------------------------------------------------------------ NSTEP = 6969 TIME(PS) = 6.969 TEMP(K) = 1335.67 PRESS = 0.0 Etot = 9.4456 EKtot = 7.9627 EPtot = 1.4829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0584 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5413 EAMBER (non-restraint) = -0.0584 ------------------------------------------------------------------------------ NSTEP = 6970 TIME(PS) = 6.970 TEMP(K) = 1361.32 PRESS = 0.0 Etot = 9.5982 EKtot = 8.1156 EPtot = 1.4826 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0585 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5412 EAMBER (non-restraint) = -0.0585 ------------------------------------------------------------------------------ NSTEP = 6971 TIME(PS) = 6.971 TEMP(K) = 1370.97 PRESS = 0.0 Etot = 9.6554 EKtot = 8.1731 EPtot = 1.4823 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0587 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5410 EAMBER (non-restraint) = -0.0587 ------------------------------------------------------------------------------ NSTEP = 6972 TIME(PS) = 6.972 TEMP(K) = 1370.93 PRESS = 0.0 Etot = 9.6549 EKtot = 8.1729 EPtot = 1.4820 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5408 EAMBER (non-restraint) = -0.0588 ------------------------------------------------------------------------------ NSTEP = 6973 TIME(PS) = 6.973 TEMP(K) = 1402.25 PRESS = 0.0 Etot = 9.8417 EKtot = 8.3596 EPtot = 1.4821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0589 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5410 EAMBER (non-restraint) = -0.0589 ------------------------------------------------------------------------------ NSTEP = 6974 TIME(PS) = 6.974 TEMP(K) = 1421.04 PRESS = 0.0 Etot = 9.9539 EKtot = 8.4716 EPtot = 1.4822 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0590 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5412 EAMBER (non-restraint) = -0.0590 ------------------------------------------------------------------------------ NSTEP = 6975 TIME(PS) = 6.975 TEMP(K) = 1443.63 PRESS = 0.0 Etot = 10.0889 EKtot = 8.6063 EPtot = 1.4826 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0591 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5417 EAMBER (non-restraint) = -0.0591 ------------------------------------------------------------------------------ NSTEP = 6976 TIME(PS) = 6.976 TEMP(K) = 1480.83 PRESS = 0.0 Etot = 10.3110 EKtot = 8.8281 EPtot = 1.4829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0592 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5421 EAMBER (non-restraint) = -0.0592 ------------------------------------------------------------------------------ NSTEP = 6977 TIME(PS) = 6.977 TEMP(K) = 1494.04 PRESS = 0.0 Etot = 10.3901 EKtot = 8.9068 EPtot = 1.4833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0593 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5426 EAMBER (non-restraint) = -0.0593 ------------------------------------------------------------------------------ NSTEP = 6978 TIME(PS) = 6.978 TEMP(K) = 1498.05 PRESS = 0.0 Etot = 10.4147 EKtot = 8.9307 EPtot = 1.4839 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0595 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5434 EAMBER (non-restraint) = -0.0595 ------------------------------------------------------------------------------ NSTEP = 6979 TIME(PS) = 6.979 TEMP(K) = 1482.29 PRESS = 0.0 Etot = 10.3213 EKtot = 8.8368 EPtot = 1.4845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0596 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5441 EAMBER (non-restraint) = -0.0596 ------------------------------------------------------------------------------ NSTEP = 6980 TIME(PS) = 6.980 TEMP(K) = 1472.28 PRESS = 0.0 Etot = 10.2623 EKtot = 8.7771 EPtot = 1.4852 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0597 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5449 EAMBER (non-restraint) = -0.0597 ------------------------------------------------------------------------------ NSTEP = 6981 TIME(PS) = 6.981 TEMP(K) = 1463.75 PRESS = 0.0 Etot = 10.2121 EKtot = 8.7262 EPtot = 1.4859 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0599 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5457 EAMBER (non-restraint) = -0.0599 ------------------------------------------------------------------------------ NSTEP = 6982 TIME(PS) = 6.982 TEMP(K) = 1463.16 PRESS = 0.0 Etot = 10.2094 EKtot = 8.7227 EPtot = 1.4867 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0600 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5466 EAMBER (non-restraint) = -0.0600 ------------------------------------------------------------------------------ NSTEP = 6983 TIME(PS) = 6.983 TEMP(K) = 1494.15 PRESS = 0.0 Etot = 10.3949 EKtot = 8.9075 EPtot = 1.4874 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0601 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5475 EAMBER (non-restraint) = -0.0601 ------------------------------------------------------------------------------ NSTEP = 6984 TIME(PS) = 6.984 TEMP(K) = 1535.95 PRESS = 0.0 Etot = 10.6449 EKtot = 9.1567 EPtot = 1.4882 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0603 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5485 EAMBER (non-restraint) = -0.0603 ------------------------------------------------------------------------------ NSTEP = 6985 TIME(PS) = 6.985 TEMP(K) = 1567.00 PRESS = 0.0 Etot = 10.8308 EKtot = 9.3418 EPtot = 1.4890 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0604 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5493 EAMBER (non-restraint) = -0.0604 ------------------------------------------------------------------------------ NSTEP = 6986 TIME(PS) = 6.986 TEMP(K) = 1590.42 PRESS = 0.0 Etot = 10.9710 EKtot = 9.4814 EPtot = 1.4896 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0605 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5501 EAMBER (non-restraint) = -0.0605 ------------------------------------------------------------------------------ NSTEP = 6987 TIME(PS) = 6.987 TEMP(K) = 1599.23 PRESS = 0.0 Etot = 11.0243 EKtot = 9.5339 EPtot = 1.4904 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0606 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5510 EAMBER (non-restraint) = -0.0606 ------------------------------------------------------------------------------ NSTEP = 6988 TIME(PS) = 6.988 TEMP(K) = 1604.40 PRESS = 0.0 Etot = 11.0558 EKtot = 9.5648 EPtot = 1.4910 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0608 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5518 EAMBER (non-restraint) = -0.0608 ------------------------------------------------------------------------------ NSTEP = 6989 TIME(PS) = 6.989 TEMP(K) = 1589.63 PRESS = 0.0 Etot = 10.9684 EKtot = 9.4767 EPtot = 1.4917 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0609 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5527 EAMBER (non-restraint) = -0.0609 ------------------------------------------------------------------------------ NSTEP = 6990 TIME(PS) = 6.990 TEMP(K) = 1576.64 PRESS = 0.0 Etot = 10.8916 EKtot = 9.3993 EPtot = 1.4924 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0611 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5534 EAMBER (non-restraint) = -0.0611 ------------------------------------------------------------------------------ NSTEP = 6991 TIME(PS) = 6.991 TEMP(K) = 1592.61 PRESS = 0.0 Etot = 10.9875 EKtot = 9.4945 EPtot = 1.4931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0612 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5543 EAMBER (non-restraint) = -0.0612 ------------------------------------------------------------------------------ NSTEP = 6992 TIME(PS) = 6.992 TEMP(K) = 1612.56 PRESS = 0.0 Etot = 11.1070 EKtot = 9.6134 EPtot = 1.4936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0613 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5550 EAMBER (non-restraint) = -0.0613 ------------------------------------------------------------------------------ NSTEP = 6993 TIME(PS) = 6.993 TEMP(K) = 1613.59 PRESS = 0.0 Etot = 11.1137 EKtot = 9.6195 EPtot = 1.4942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0615 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5556 EAMBER (non-restraint) = -0.0615 ------------------------------------------------------------------------------ NSTEP = 6994 TIME(PS) = 6.994 TEMP(K) = 1601.66 PRESS = 0.0 Etot = 11.0433 EKtot = 9.5484 EPtot = 1.4949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0616 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5565 EAMBER (non-restraint) = -0.0616 ------------------------------------------------------------------------------ NSTEP = 6995 TIME(PS) = 6.995 TEMP(K) = 1612.89 PRESS = 0.0 Etot = 11.1108 EKtot = 9.6154 EPtot = 1.4955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5572 EAMBER (non-restraint) = -0.0618 ------------------------------------------------------------------------------ NSTEP = 6996 TIME(PS) = 6.996 TEMP(K) = 1631.10 PRESS = 0.0 Etot = 11.2202 EKtot = 9.7239 EPtot = 1.4963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0619 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5582 EAMBER (non-restraint) = -0.0619 ------------------------------------------------------------------------------ NSTEP = 6997 TIME(PS) = 6.997 TEMP(K) = 1646.31 PRESS = 0.0 Etot = 11.3117 EKtot = 9.8146 EPtot = 1.4971 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0621 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5592 EAMBER (non-restraint) = -0.0621 ------------------------------------------------------------------------------ NSTEP = 6998 TIME(PS) = 6.998 TEMP(K) = 1633.72 PRESS = 0.0 Etot = 11.2376 EKtot = 9.7396 EPtot = 1.4980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0622 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5603 EAMBER (non-restraint) = -0.0622 ------------------------------------------------------------------------------ NSTEP = 6999 TIME(PS) = 6.999 TEMP(K) = 1628.36 PRESS = 0.0 Etot = 11.2067 EKtot = 9.7076 EPtot = 1.4991 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0624 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5615 EAMBER (non-restraint) = -0.0624 ------------------------------------------------------------------------------ | RE_POSITION Moving by 1.685870 1.306282 -2.367713 NSTEP = 7000 TIME(PS) = 7.000 TEMP(K) = 1643.54 PRESS = 0.0 Etot = 11.2987 EKtot = 9.7981 EPtot = 1.5006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0625 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5632 EAMBER (non-restraint) = -0.0625 ------------------------------------------------------------------------------ NSTEP = 7001 TIME(PS) = 7.001 TEMP(K) = 1626.93 PRESS = 0.0 Etot = 14.7555 EKtot = 9.6991 EPtot = 5.0564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0627 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.1191 EAMBER (non-restraint) = -0.0627 ------------------------------------------------------------------------------ NSTEP = 7002 TIME(PS) = 7.002 TEMP(K) = 1605.50 PRESS = 0.0 Etot = 14.6080 EKtot = 9.5713 EPtot = 5.0367 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0628 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0995 EAMBER (non-restraint) = -0.0628 ------------------------------------------------------------------------------ NSTEP = 7003 TIME(PS) = 7.003 TEMP(K) = 1607.65 PRESS = 0.0 Etot = 14.6010 EKtot = 9.5842 EPtot = 5.0168 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0630 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0798 EAMBER (non-restraint) = -0.0630 ------------------------------------------------------------------------------ NSTEP = 7004 TIME(PS) = 7.004 TEMP(K) = 1627.74 PRESS = 0.0 Etot = 14.7011 EKtot = 9.7039 EPtot = 4.9972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0632 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0603 EAMBER (non-restraint) = -0.0632 ------------------------------------------------------------------------------ NSTEP = 7005 TIME(PS) = 7.005 TEMP(K) = 1635.43 PRESS = 0.0 Etot = 14.7273 EKtot = 9.7497 EPtot = 4.9775 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0633 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0408 EAMBER (non-restraint) = -0.0633 ------------------------------------------------------------------------------ NSTEP = 7006 TIME(PS) = 7.006 TEMP(K) = 1620.54 PRESS = 0.0 Etot = 14.6188 EKtot = 9.6610 EPtot = 4.9578 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0635 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0213 EAMBER (non-restraint) = -0.0635 ------------------------------------------------------------------------------ NSTEP = 7007 TIME(PS) = 7.007 TEMP(K) = 1610.54 PRESS = 0.0 Etot = 14.5396 EKtot = 9.6014 EPtot = 4.9383 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0636 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 5.0019 EAMBER (non-restraint) = -0.0636 ------------------------------------------------------------------------------ NSTEP = 7008 TIME(PS) = 7.008 TEMP(K) = 1594.34 PRESS = 0.0 Etot = 14.4234 EKtot = 9.5048 EPtot = 4.9186 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0638 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9824 EAMBER (non-restraint) = -0.0638 ------------------------------------------------------------------------------ NSTEP = 7009 TIME(PS) = 7.009 TEMP(K) = 1576.18 PRESS = 0.0 Etot = 14.2957 EKtot = 9.3965 EPtot = 4.8992 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0639 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9631 EAMBER (non-restraint) = -0.0639 ------------------------------------------------------------------------------ NSTEP = 7010 TIME(PS) = 7.010 TEMP(K) = 1577.34 PRESS = 0.0 Etot = 14.2833 EKtot = 9.4034 EPtot = 4.8798 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0641 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9439 EAMBER (non-restraint) = -0.0641 ------------------------------------------------------------------------------ NSTEP = 7011 TIME(PS) = 7.011 TEMP(K) = 1575.70 PRESS = 0.0 Etot = 14.2540 EKtot = 9.3937 EPtot = 4.8604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0642 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9246 EAMBER (non-restraint) = -0.0642 ------------------------------------------------------------------------------ NSTEP = 7012 TIME(PS) = 7.012 TEMP(K) = 1591.60 PRESS = 0.0 Etot = 14.3296 EKtot = 9.4884 EPtot = 4.8412 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0644 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.9056 EAMBER (non-restraint) = -0.0644 ------------------------------------------------------------------------------ NSTEP = 7013 TIME(PS) = 7.013 TEMP(K) = 1615.83 PRESS = 0.0 Etot = 14.4550 EKtot = 9.6329 EPtot = 4.8221 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0646 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8866 EAMBER (non-restraint) = -0.0646 ------------------------------------------------------------------------------ NSTEP = 7014 TIME(PS) = 7.014 TEMP(K) = 1634.92 PRESS = 0.0 Etot = 14.5495 EKtot = 9.7467 EPtot = 4.8028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0647 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8675 EAMBER (non-restraint) = -0.0647 ------------------------------------------------------------------------------ NSTEP = 7015 TIME(PS) = 7.015 TEMP(K) = 1663.89 PRESS = 0.0 Etot = 14.7026 EKtot = 9.9194 EPtot = 4.7832 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0649 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8481 EAMBER (non-restraint) = -0.0649 ------------------------------------------------------------------------------ NSTEP = 7016 TIME(PS) = 7.016 TEMP(K) = 1672.20 PRESS = 0.0 Etot = 14.7325 EKtot = 9.9689 EPtot = 4.7635 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0651 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8286 EAMBER (non-restraint) = -0.0651 ------------------------------------------------------------------------------ NSTEP = 7017 TIME(PS) = 7.017 TEMP(K) = 1663.29 PRESS = 0.0 Etot = 14.6598 EKtot = 9.9158 EPtot = 4.7439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0652 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.8092 EAMBER (non-restraint) = -0.0652 ------------------------------------------------------------------------------ NSTEP = 7018 TIME(PS) = 7.018 TEMP(K) = 1653.23 PRESS = 0.0 Etot = 14.5801 EKtot = 9.8559 EPtot = 4.7243 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0654 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7897 EAMBER (non-restraint) = -0.0654 ------------------------------------------------------------------------------ NSTEP = 7019 TIME(PS) = 7.019 TEMP(K) = 1649.58 PRESS = 0.0 Etot = 14.5387 EKtot = 9.8341 EPtot = 4.7046 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0656 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7702 EAMBER (non-restraint) = -0.0656 ------------------------------------------------------------------------------ NSTEP = 7020 TIME(PS) = 7.020 TEMP(K) = 1644.97 PRESS = 0.0 Etot = 14.4920 EKtot = 9.8066 EPtot = 4.6854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7512 EAMBER (non-restraint) = -0.0658 ------------------------------------------------------------------------------ NSTEP = 7021 TIME(PS) = 7.021 TEMP(K) = 1666.54 PRESS = 0.0 Etot = 14.6016 EKtot = 9.9352 EPtot = 4.6664 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0660 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7323 EAMBER (non-restraint) = -0.0660 ------------------------------------------------------------------------------ NSTEP = 7022 TIME(PS) = 7.022 TEMP(K) = 1667.19 PRESS = 0.0 Etot = 14.5861 EKtot = 9.9391 EPtot = 4.6470 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0661 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.7131 EAMBER (non-restraint) = -0.0661 ------------------------------------------------------------------------------ NSTEP = 7023 TIME(PS) = 7.023 TEMP(K) = 1702.62 PRESS = 0.0 Etot = 14.7785 EKtot = 10.1503 EPtot = 4.6282 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0663 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6946 EAMBER (non-restraint) = -0.0663 ------------------------------------------------------------------------------ NSTEP = 7024 TIME(PS) = 7.024 TEMP(K) = 1781.19 PRESS = 0.0 Etot = 15.2277 EKtot = 10.6187 EPtot = 4.6090 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0665 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6755 EAMBER (non-restraint) = -0.0665 ------------------------------------------------------------------------------ NSTEP = 7025 TIME(PS) = 7.025 TEMP(K) = 1812.43 PRESS = 0.0 Etot = 15.3946 EKtot = 10.8049 EPtot = 4.5896 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0667 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6563 EAMBER (non-restraint) = -0.0667 ------------------------------------------------------------------------------ NSTEP = 7026 TIME(PS) = 7.026 TEMP(K) = 1821.81 PRESS = 0.0 Etot = 15.4313 EKtot = 10.8609 EPtot = 4.5705 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0669 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6374 EAMBER (non-restraint) = -0.0669 ------------------------------------------------------------------------------ NSTEP = 7027 TIME(PS) = 7.027 TEMP(K) = 1801.70 PRESS = 0.0 Etot = 15.2923 EKtot = 10.7410 EPtot = 4.5513 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0671 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.6184 EAMBER (non-restraint) = -0.0671 ------------------------------------------------------------------------------ NSTEP = 7028 TIME(PS) = 7.028 TEMP(K) = 1797.20 PRESS = 0.0 Etot = 15.2466 EKtot = 10.7141 EPtot = 4.5325 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0673 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5998 EAMBER (non-restraint) = -0.0673 ------------------------------------------------------------------------------ NSTEP = 7029 TIME(PS) = 7.029 TEMP(K) = 1790.25 PRESS = 0.0 Etot = 15.1863 EKtot = 10.6727 EPtot = 4.5136 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0675 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5811 EAMBER (non-restraint) = -0.0675 ------------------------------------------------------------------------------ NSTEP = 7030 TIME(PS) = 7.030 TEMP(K) = 1781.41 PRESS = 0.0 Etot = 15.1149 EKtot = 10.6200 EPtot = 4.4949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0677 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5626 EAMBER (non-restraint) = -0.0677 ------------------------------------------------------------------------------ NSTEP = 7031 TIME(PS) = 7.031 TEMP(K) = 1809.69 PRESS = 0.0 Etot = 15.2647 EKtot = 10.7886 EPtot = 4.4761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0679 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5440 EAMBER (non-restraint) = -0.0679 ------------------------------------------------------------------------------ NSTEP = 7032 TIME(PS) = 7.032 TEMP(K) = 1810.99 PRESS = 0.0 Etot = 15.2535 EKtot = 10.7964 EPtot = 4.4571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0681 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5252 EAMBER (non-restraint) = -0.0681 ------------------------------------------------------------------------------ NSTEP = 7033 TIME(PS) = 7.033 TEMP(K) = 1757.65 PRESS = 0.0 Etot = 14.9169 EKtot = 10.4784 EPtot = 4.4385 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0683 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.5069 EAMBER (non-restraint) = -0.0683 ------------------------------------------------------------------------------ NSTEP = 7034 TIME(PS) = 7.034 TEMP(K) = 1744.93 PRESS = 0.0 Etot = 14.8229 EKtot = 10.4025 EPtot = 4.4203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0685 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4888 EAMBER (non-restraint) = -0.0685 ------------------------------------------------------------------------------ NSTEP = 7035 TIME(PS) = 7.035 TEMP(K) = 1773.29 PRESS = 0.0 Etot = 14.9734 EKtot = 10.5716 EPtot = 4.4018 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0687 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4705 EAMBER (non-restraint) = -0.0687 ------------------------------------------------------------------------------ NSTEP = 7036 TIME(PS) = 7.036 TEMP(K) = 1779.84 PRESS = 0.0 Etot = 14.9936 EKtot = 10.6107 EPtot = 4.3829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0689 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4518 EAMBER (non-restraint) = -0.0689 ------------------------------------------------------------------------------ NSTEP = 7037 TIME(PS) = 7.037 TEMP(K) = 1813.16 PRESS = 0.0 Etot = 15.1735 EKtot = 10.8093 EPtot = 4.3642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4333 EAMBER (non-restraint) = -0.0691 ------------------------------------------------------------------------------ NSTEP = 7038 TIME(PS) = 7.038 TEMP(K) = 1851.68 PRESS = 0.0 Etot = 15.3840 EKtot = 11.0389 EPtot = 4.3451 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0693 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.4144 EAMBER (non-restraint) = -0.0693 ------------------------------------------------------------------------------ NSTEP = 7039 TIME(PS) = 7.039 TEMP(K) = 1860.78 PRESS = 0.0 Etot = 15.4194 EKtot = 11.0932 EPtot = 4.3262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3957 EAMBER (non-restraint) = -0.0695 ------------------------------------------------------------------------------ NSTEP = 7040 TIME(PS) = 7.040 TEMP(K) = 1867.83 PRESS = 0.0 Etot = 15.4423 EKtot = 11.1352 EPtot = 4.3071 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0697 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3768 EAMBER (non-restraint) = -0.0697 ------------------------------------------------------------------------------ NSTEP = 7041 TIME(PS) = 7.041 TEMP(K) = 1879.61 PRESS = 0.0 Etot = 15.4934 EKtot = 11.2055 EPtot = 4.2879 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0699 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3578 EAMBER (non-restraint) = -0.0699 ------------------------------------------------------------------------------ NSTEP = 7042 TIME(PS) = 7.042 TEMP(K) = 1880.79 PRESS = 0.0 Etot = 15.4811 EKtot = 11.2125 EPtot = 4.2686 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0701 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3387 EAMBER (non-restraint) = -0.0701 ------------------------------------------------------------------------------ NSTEP = 7043 TIME(PS) = 7.043 TEMP(K) = 1874.82 PRESS = 0.0 Etot = 15.4263 EKtot = 11.1769 EPtot = 4.2494 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3197 EAMBER (non-restraint) = -0.0704 ------------------------------------------------------------------------------ NSTEP = 7044 TIME(PS) = 7.044 TEMP(K) = 1836.97 PRESS = 0.0 Etot = 15.1815 EKtot = 10.9513 EPtot = 4.2302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.3008 EAMBER (non-restraint) = -0.0706 ------------------------------------------------------------------------------ NSTEP = 7045 TIME(PS) = 7.045 TEMP(K) = 1803.73 PRESS = 0.0 Etot = 14.9644 EKtot = 10.7531 EPtot = 4.2113 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0708 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2821 EAMBER (non-restraint) = -0.0708 ------------------------------------------------------------------------------ NSTEP = 7046 TIME(PS) = 7.046 TEMP(K) = 1790.46 PRESS = 0.0 Etot = 14.8663 EKtot = 10.6740 EPtot = 4.1923 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0710 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2633 EAMBER (non-restraint) = -0.0710 ------------------------------------------------------------------------------ NSTEP = 7047 TIME(PS) = 7.047 TEMP(K) = 1785.26 PRESS = 0.0 Etot = 14.8166 EKtot = 10.6430 EPtot = 4.1736 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0712 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2449 EAMBER (non-restraint) = -0.0712 ------------------------------------------------------------------------------ NSTEP = 7048 TIME(PS) = 7.048 TEMP(K) = 1786.33 PRESS = 0.0 Etot = 14.8039 EKtot = 10.6493 EPtot = 4.1546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0714 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2260 EAMBER (non-restraint) = -0.0714 ------------------------------------------------------------------------------ NSTEP = 7049 TIME(PS) = 7.049 TEMP(K) = 1777.57 PRESS = 0.0 Etot = 14.7325 EKtot = 10.5971 EPtot = 4.1353 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2070 EAMBER (non-restraint) = -0.0716 ------------------------------------------------------------------------------ NSTEP = 7050 TIME(PS) = 7.050 TEMP(K) = 1821.91 PRESS = 0.0 Etot = 14.9776 EKtot = 10.8615 EPtot = 4.1161 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1880 EAMBER (non-restraint) = -0.0719 ------------------------------------------------------------------------------ NSTEP = 7051 TIME(PS) = 7.051 TEMP(K) = 1865.62 PRESS = 0.0 Etot = 15.2183 EKtot = 11.1220 EPtot = 4.0963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0721 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1683 EAMBER (non-restraint) = -0.0721 ------------------------------------------------------------------------------ NSTEP = 7052 TIME(PS) = 7.052 TEMP(K) = 1880.97 PRESS = 0.0 Etot = 15.2900 EKtot = 11.2135 EPtot = 4.0765 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0723 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1488 EAMBER (non-restraint) = -0.0723 ------------------------------------------------------------------------------ NSTEP = 7053 TIME(PS) = 7.053 TEMP(K) = 1906.15 PRESS = 0.0 Etot = 15.4203 EKtot = 11.3636 EPtot = 4.0567 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0725 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1292 EAMBER (non-restraint) = -0.0725 ------------------------------------------------------------------------------ NSTEP = 7054 TIME(PS) = 7.054 TEMP(K) = 1911.71 PRESS = 0.0 Etot = 15.4339 EKtot = 11.3968 EPtot = 4.0371 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0728 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1098 EAMBER (non-restraint) = -0.0728 ------------------------------------------------------------------------------ NSTEP = 7055 TIME(PS) = 7.055 TEMP(K) = 1913.42 PRESS = 0.0 Etot = 15.4245 EKtot = 11.4070 EPtot = 4.0175 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0730 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0905 EAMBER (non-restraint) = -0.0730 ------------------------------------------------------------------------------ NSTEP = 7056 TIME(PS) = 7.056 TEMP(K) = 1901.93 PRESS = 0.0 Etot = 15.3367 EKtot = 11.3385 EPtot = 3.9982 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0733 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0714 EAMBER (non-restraint) = -0.0733 ------------------------------------------------------------------------------ NSTEP = 7057 TIME(PS) = 7.057 TEMP(K) = 1919.55 PRESS = 0.0 Etot = 15.4225 EKtot = 11.4436 EPtot = 3.9790 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0735 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0525 EAMBER (non-restraint) = -0.0735 ------------------------------------------------------------------------------ NSTEP = 7058 TIME(PS) = 7.058 TEMP(K) = 1974.15 PRESS = 0.0 Etot = 15.7283 EKtot = 11.7691 EPtot = 3.9592 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0738 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0330 EAMBER (non-restraint) = -0.0738 ------------------------------------------------------------------------------ NSTEP = 7059 TIME(PS) = 7.059 TEMP(K) = 2012.86 PRESS = 0.0 Etot = 15.9392 EKtot = 11.9998 EPtot = 3.9394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0740 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0135 EAMBER (non-restraint) = -0.0740 ------------------------------------------------------------------------------ NSTEP = 7060 TIME(PS) = 7.060 TEMP(K) = 2023.09 PRESS = 0.0 Etot = 15.9804 EKtot = 12.0608 EPtot = 3.9196 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9940 EAMBER (non-restraint) = -0.0743 ------------------------------------------------------------------------------ NSTEP = 7061 TIME(PS) = 7.061 TEMP(K) = 2025.60 PRESS = 0.0 Etot = 15.9760 EKtot = 12.0758 EPtot = 3.9002 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0746 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9748 EAMBER (non-restraint) = -0.0746 ------------------------------------------------------------------------------ NSTEP = 7062 TIME(PS) = 7.062 TEMP(K) = 2079.56 PRESS = 0.0 Etot = 16.2782 EKtot = 12.3974 EPtot = 3.8808 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0748 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9556 EAMBER (non-restraint) = -0.0748 ------------------------------------------------------------------------------ NSTEP = 7063 TIME(PS) = 7.063 TEMP(K) = 2117.49 PRESS = 0.0 Etot = 16.4847 EKtot = 12.6236 EPtot = 3.8611 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0751 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9362 EAMBER (non-restraint) = -0.0751 ------------------------------------------------------------------------------ NSTEP = 7064 TIME(PS) = 7.064 TEMP(K) = 2118.47 PRESS = 0.0 Etot = 16.4711 EKtot = 12.6294 EPtot = 3.8416 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9170 EAMBER (non-restraint) = -0.0754 ------------------------------------------------------------------------------ NSTEP = 7065 TIME(PS) = 7.065 TEMP(K) = 2129.51 PRESS = 0.0 Etot = 16.5176 EKtot = 12.6952 EPtot = 3.8223 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0756 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8980 EAMBER (non-restraint) = -0.0756 ------------------------------------------------------------------------------ NSTEP = 7066 TIME(PS) = 7.066 TEMP(K) = 2141.91 PRESS = 0.0 Etot = 16.5720 EKtot = 12.7691 EPtot = 3.8028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0759 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8788 EAMBER (non-restraint) = -0.0759 ------------------------------------------------------------------------------ NSTEP = 7067 TIME(PS) = 7.067 TEMP(K) = 2149.69 PRESS = 0.0 Etot = 16.5989 EKtot = 12.8156 EPtot = 3.7834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0762 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8595 EAMBER (non-restraint) = -0.0762 ------------------------------------------------------------------------------ NSTEP = 7068 TIME(PS) = 7.068 TEMP(K) = 2157.88 PRESS = 0.0 Etot = 16.6283 EKtot = 12.8643 EPtot = 3.7640 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0765 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8404 EAMBER (non-restraint) = -0.0765 ------------------------------------------------------------------------------ NSTEP = 7069 TIME(PS) = 7.069 TEMP(K) = 2193.52 PRESS = 0.0 Etot = 16.8215 EKtot = 13.0768 EPtot = 3.7446 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0767 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8214 EAMBER (non-restraint) = -0.0767 ------------------------------------------------------------------------------ NSTEP = 7070 TIME(PS) = 7.070 TEMP(K) = 2232.36 PRESS = 0.0 Etot = 17.0335 EKtot = 13.3084 EPtot = 3.7251 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0770 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8022 EAMBER (non-restraint) = -0.0770 ------------------------------------------------------------------------------ NSTEP = 7071 TIME(PS) = 7.071 TEMP(K) = 2244.50 PRESS = 0.0 Etot = 17.0862 EKtot = 13.3807 EPtot = 3.7055 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0773 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7828 EAMBER (non-restraint) = -0.0773 ------------------------------------------------------------------------------ NSTEP = 7072 TIME(PS) = 7.072 TEMP(K) = 2255.26 PRESS = 0.0 Etot = 17.1307 EKtot = 13.4449 EPtot = 3.6858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0776 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7634 EAMBER (non-restraint) = -0.0776 ------------------------------------------------------------------------------ NSTEP = 7073 TIME(PS) = 7.073 TEMP(K) = 2240.82 PRESS = 0.0 Etot = 17.0247 EKtot = 13.3588 EPtot = 3.6659 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0779 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7438 EAMBER (non-restraint) = -0.0779 ------------------------------------------------------------------------------ NSTEP = 7074 TIME(PS) = 7.074 TEMP(K) = 2226.00 PRESS = 0.0 Etot = 16.9170 EKtot = 13.2705 EPtot = 3.6465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0782 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7247 EAMBER (non-restraint) = -0.0782 ------------------------------------------------------------------------------ NSTEP = 7075 TIME(PS) = 7.075 TEMP(K) = 2210.94 PRESS = 0.0 Etot = 16.8078 EKtot = 13.1807 EPtot = 3.6271 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0785 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7056 EAMBER (non-restraint) = -0.0785 ------------------------------------------------------------------------------ NSTEP = 7076 TIME(PS) = 7.076 TEMP(K) = 2170.94 PRESS = 0.0 Etot = 16.5503 EKtot = 12.9422 EPtot = 3.6081 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0788 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6868 EAMBER (non-restraint) = -0.0788 ------------------------------------------------------------------------------ NSTEP = 7077 TIME(PS) = 7.077 TEMP(K) = 2171.85 PRESS = 0.0 Etot = 16.5368 EKtot = 12.9477 EPtot = 3.5892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0791 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6682 EAMBER (non-restraint) = -0.0791 ------------------------------------------------------------------------------ NSTEP = 7078 TIME(PS) = 7.078 TEMP(K) = 2185.59 PRESS = 0.0 Etot = 16.5995 EKtot = 13.0295 EPtot = 3.5700 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6493 EAMBER (non-restraint) = -0.0794 ------------------------------------------------------------------------------ NSTEP = 7079 TIME(PS) = 7.079 TEMP(K) = 2175.92 PRESS = 0.0 Etot = 16.5227 EKtot = 12.9719 EPtot = 3.5508 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6305 EAMBER (non-restraint) = -0.0796 ------------------------------------------------------------------------------ NSTEP = 7080 TIME(PS) = 7.080 TEMP(K) = 2150.86 PRESS = 0.0 Etot = 16.3542 EKtot = 12.8225 EPtot = 3.5317 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0799 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6116 EAMBER (non-restraint) = -0.0799 ------------------------------------------------------------------------------ NSTEP = 7081 TIME(PS) = 7.081 TEMP(K) = 2153.49 PRESS = 0.0 Etot = 16.3509 EKtot = 12.8382 EPtot = 3.5127 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0802 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5929 EAMBER (non-restraint) = -0.0802 ------------------------------------------------------------------------------ NSTEP = 7082 TIME(PS) = 7.082 TEMP(K) = 2179.69 PRESS = 0.0 Etot = 16.4883 EKtot = 12.9944 EPtot = 3.4939 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0805 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5744 EAMBER (non-restraint) = -0.0805 ------------------------------------------------------------------------------ NSTEP = 7083 TIME(PS) = 7.083 TEMP(K) = 2161.58 PRESS = 0.0 Etot = 16.3617 EKtot = 12.8864 EPtot = 3.4753 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0808 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5561 EAMBER (non-restraint) = -0.0808 ------------------------------------------------------------------------------ NSTEP = 7084 TIME(PS) = 7.084 TEMP(K) = 2130.03 PRESS = 0.0 Etot = 16.1553 EKtot = 12.6984 EPtot = 3.4569 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5380 EAMBER (non-restraint) = -0.0811 ------------------------------------------------------------------------------ NSTEP = 7085 TIME(PS) = 7.085 TEMP(K) = 2126.92 PRESS = 0.0 Etot = 16.1184 EKtot = 12.6798 EPtot = 3.4386 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0813 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5200 EAMBER (non-restraint) = -0.0813 ------------------------------------------------------------------------------ NSTEP = 7086 TIME(PS) = 7.086 TEMP(K) = 2136.21 PRESS = 0.0 Etot = 16.1551 EKtot = 12.7352 EPtot = 3.4200 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5016 EAMBER (non-restraint) = -0.0816 ------------------------------------------------------------------------------ NSTEP = 7087 TIME(PS) = 7.087 TEMP(K) = 2135.69 PRESS = 0.0 Etot = 16.1337 EKtot = 12.7321 EPtot = 3.4017 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0819 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4836 EAMBER (non-restraint) = -0.0819 ------------------------------------------------------------------------------ NSTEP = 7088 TIME(PS) = 7.088 TEMP(K) = 2123.97 PRESS = 0.0 Etot = 16.0457 EKtot = 12.6622 EPtot = 3.3835 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0822 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4657 EAMBER (non-restraint) = -0.0822 ------------------------------------------------------------------------------ NSTEP = 7089 TIME(PS) = 7.089 TEMP(K) = 2077.45 PRESS = 0.0 Etot = 15.7504 EKtot = 12.3849 EPtot = 3.3655 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0825 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4480 EAMBER (non-restraint) = -0.0825 ------------------------------------------------------------------------------ NSTEP = 7090 TIME(PS) = 7.090 TEMP(K) = 2004.95 PRESS = 0.0 Etot = 15.3006 EKtot = 11.9526 EPtot = 3.3480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0828 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4308 EAMBER (non-restraint) = -0.0828 ------------------------------------------------------------------------------ NSTEP = 7091 TIME(PS) = 7.091 TEMP(K) = 1971.84 PRESS = 0.0 Etot = 15.0860 EKtot = 11.7553 EPtot = 3.3308 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0831 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4139 EAMBER (non-restraint) = -0.0831 ------------------------------------------------------------------------------ NSTEP = 7092 TIME(PS) = 7.092 TEMP(K) = 1999.20 PRESS = 0.0 Etot = 15.2319 EKtot = 11.9184 EPtot = 3.3135 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0834 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3970 EAMBER (non-restraint) = -0.0834 ------------------------------------------------------------------------------ NSTEP = 7093 TIME(PS) = 7.093 TEMP(K) = 2027.38 PRESS = 0.0 Etot = 15.3825 EKtot = 12.0864 EPtot = 3.2962 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0838 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3799 EAMBER (non-restraint) = -0.0838 ------------------------------------------------------------------------------ NSTEP = 7094 TIME(PS) = 7.094 TEMP(K) = 2027.46 PRESS = 0.0 Etot = 15.3658 EKtot = 12.0869 EPtot = 3.2789 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0841 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3629 EAMBER (non-restraint) = -0.0841 ------------------------------------------------------------------------------ NSTEP = 7095 TIME(PS) = 7.095 TEMP(K) = 2026.19 PRESS = 0.0 Etot = 15.3410 EKtot = 12.0793 EPtot = 3.2617 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0844 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3461 EAMBER (non-restraint) = -0.0844 ------------------------------------------------------------------------------ NSTEP = 7096 TIME(PS) = 7.096 TEMP(K) = 2037.78 PRESS = 0.0 Etot = 15.3931 EKtot = 12.1484 EPtot = 3.2447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0846 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3294 EAMBER (non-restraint) = -0.0846 ------------------------------------------------------------------------------ NSTEP = 7097 TIME(PS) = 7.097 TEMP(K) = 2055.38 PRESS = 0.0 Etot = 15.4811 EKtot = 12.2533 EPtot = 3.2278 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0849 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3128 EAMBER (non-restraint) = -0.0849 ------------------------------------------------------------------------------ NSTEP = 7098 TIME(PS) = 7.098 TEMP(K) = 2046.42 PRESS = 0.0 Etot = 15.4107 EKtot = 12.1999 EPtot = 3.2109 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0852 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2961 EAMBER (non-restraint) = -0.0852 ------------------------------------------------------------------------------ NSTEP = 7099 TIME(PS) = 7.099 TEMP(K) = 2049.07 PRESS = 0.0 Etot = 15.4100 EKtot = 12.2157 EPtot = 3.1944 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0855 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2799 EAMBER (non-restraint) = -0.0855 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 7.100 TEMP(K) = 2098.47 PRESS = 0.0 Etot = 15.6879 EKtot = 12.5102 EPtot = 3.1777 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0858 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2635 EAMBER (non-restraint) = -0.0858 ------------------------------------------------------------------------------ NSTEP = 7101 TIME(PS) = 7.101 TEMP(K) = 2104.43 PRESS = 0.0 Etot = 15.7068 EKtot = 12.5457 EPtot = 3.1610 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0861 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2471 EAMBER (non-restraint) = -0.0861 ------------------------------------------------------------------------------ NSTEP = 7102 TIME(PS) = 7.102 TEMP(K) = 2113.09 PRESS = 0.0 Etot = 15.7419 EKtot = 12.5973 EPtot = 3.1446 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0864 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2309 EAMBER (non-restraint) = -0.0864 ------------------------------------------------------------------------------ NSTEP = 7103 TIME(PS) = 7.103 TEMP(K) = 2140.80 PRESS = 0.0 Etot = 15.8906 EKtot = 12.7625 EPtot = 3.1281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0866 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2147 EAMBER (non-restraint) = -0.0866 ------------------------------------------------------------------------------ NSTEP = 7104 TIME(PS) = 7.104 TEMP(K) = 2126.67 PRESS = 0.0 Etot = 15.7899 EKtot = 12.6783 EPtot = 3.1116 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0869 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1986 EAMBER (non-restraint) = -0.0869 ------------------------------------------------------------------------------ NSTEP = 7105 TIME(PS) = 7.105 TEMP(K) = 2084.80 PRESS = 0.0 Etot = 15.5238 EKtot = 12.4287 EPtot = 3.0951 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0872 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1823 EAMBER (non-restraint) = -0.0872 ------------------------------------------------------------------------------ NSTEP = 7106 TIME(PS) = 7.106 TEMP(K) = 2043.19 PRESS = 0.0 Etot = 15.2594 EKtot = 12.1806 EPtot = 3.0787 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0875 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1662 EAMBER (non-restraint) = -0.0875 ------------------------------------------------------------------------------ NSTEP = 7107 TIME(PS) = 7.107 TEMP(K) = 2016.59 PRESS = 0.0 Etot = 15.0844 EKtot = 12.0220 EPtot = 3.0623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0878 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1501 EAMBER (non-restraint) = -0.0878 ------------------------------------------------------------------------------ NSTEP = 7108 TIME(PS) = 7.108 TEMP(K) = 2004.53 PRESS = 0.0 Etot = 14.9965 EKtot = 11.9501 EPtot = 3.0464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0881 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1344 EAMBER (non-restraint) = -0.0881 ------------------------------------------------------------------------------ NSTEP = 7109 TIME(PS) = 7.109 TEMP(K) = 2020.39 PRESS = 0.0 Etot = 15.0750 EKtot = 12.0447 EPtot = 3.0303 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0884 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1187 EAMBER (non-restraint) = -0.0884 ------------------------------------------------------------------------------ NSTEP = 7110 TIME(PS) = 7.110 TEMP(K) = 1991.85 PRESS = 0.0 Etot = 14.8890 EKtot = 11.8745 EPtot = 3.0145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0886 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1031 EAMBER (non-restraint) = -0.0886 ------------------------------------------------------------------------------ NSTEP = 7111 TIME(PS) = 7.111 TEMP(K) = 1962.09 PRESS = 0.0 Etot = 14.6958 EKtot = 11.6971 EPtot = 2.9987 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0889 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0876 EAMBER (non-restraint) = -0.0889 ------------------------------------------------------------------------------ NSTEP = 7112 TIME(PS) = 7.112 TEMP(K) = 2002.98 PRESS = 0.0 Etot = 14.9237 EKtot = 11.9409 EPtot = 2.9828 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0892 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0720 EAMBER (non-restraint) = -0.0892 ------------------------------------------------------------------------------ NSTEP = 7113 TIME(PS) = 7.113 TEMP(K) = 2055.29 PRESS = 0.0 Etot = 15.2196 EKtot = 12.2528 EPtot = 2.9668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0895 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0563 EAMBER (non-restraint) = -0.0895 ------------------------------------------------------------------------------ NSTEP = 7114 TIME(PS) = 7.114 TEMP(K) = 2072.13 PRESS = 0.0 Etot = 15.3042 EKtot = 12.3531 EPtot = 2.9511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0898 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0409 EAMBER (non-restraint) = -0.0898 ------------------------------------------------------------------------------ NSTEP = 7115 TIME(PS) = 7.115 TEMP(K) = 2049.08 PRESS = 0.0 Etot = 15.1512 EKtot = 12.2158 EPtot = 2.9354 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0901 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0255 EAMBER (non-restraint) = -0.0901 ------------------------------------------------------------------------------ NSTEP = 7116 TIME(PS) = 7.116 TEMP(K) = 2073.72 PRESS = 0.0 Etot = 15.2824 EKtot = 12.3626 EPtot = 2.9198 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0904 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0102 EAMBER (non-restraint) = -0.0904 ------------------------------------------------------------------------------ NSTEP = 7117 TIME(PS) = 7.117 TEMP(K) = 2137.60 PRESS = 0.0 Etot = 15.6475 EKtot = 12.7435 EPtot = 2.9040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0907 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9947 EAMBER (non-restraint) = -0.0907 ------------------------------------------------------------------------------ NSTEP = 7118 TIME(PS) = 7.118 TEMP(K) = 2141.36 PRESS = 0.0 Etot = 15.6543 EKtot = 12.7659 EPtot = 2.8884 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0910 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9794 EAMBER (non-restraint) = -0.0910 ------------------------------------------------------------------------------ NSTEP = 7119 TIME(PS) = 7.119 TEMP(K) = 2096.97 PRESS = 0.0 Etot = 15.3743 EKtot = 12.5013 EPtot = 2.8731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0913 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9644 EAMBER (non-restraint) = -0.0913 ------------------------------------------------------------------------------ NSTEP = 7120 TIME(PS) = 7.120 TEMP(K) = 2057.20 PRESS = 0.0 Etot = 15.1222 EKtot = 12.2641 EPtot = 2.8581 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0916 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9497 EAMBER (non-restraint) = -0.0916 ------------------------------------------------------------------------------ NSTEP = 7121 TIME(PS) = 7.121 TEMP(K) = 2037.87 PRESS = 0.0 Etot = 14.9922 EKtot = 12.1489 EPtot = 2.8433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0919 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9353 EAMBER (non-restraint) = -0.0919 ------------------------------------------------------------------------------ NSTEP = 7122 TIME(PS) = 7.122 TEMP(K) = 2021.41 PRESS = 0.0 Etot = 14.8794 EKtot = 12.0508 EPtot = 2.8286 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0922 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9209 EAMBER (non-restraint) = -0.0922 ------------------------------------------------------------------------------ NSTEP = 7123 TIME(PS) = 7.123 TEMP(K) = 2028.68 PRESS = 0.0 Etot = 14.9085 EKtot = 12.0941 EPtot = 2.8144 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0925 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9069 EAMBER (non-restraint) = -0.0925 ------------------------------------------------------------------------------ NSTEP = 7124 TIME(PS) = 7.124 TEMP(K) = 2075.78 PRESS = 0.0 Etot = 15.1751 EKtot = 12.3749 EPtot = 2.8002 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0928 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8930 EAMBER (non-restraint) = -0.0928 ------------------------------------------------------------------------------ NSTEP = 7125 TIME(PS) = 7.125 TEMP(K) = 2091.69 PRESS = 0.0 Etot = 15.2557 EKtot = 12.4698 EPtot = 2.7859 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8791 EAMBER (non-restraint) = -0.0931 ------------------------------------------------------------------------------ NSTEP = 7126 TIME(PS) = 7.126 TEMP(K) = 2077.00 PRESS = 0.0 Etot = 15.1540 EKtot = 12.3822 EPtot = 2.7719 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0934 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8653 EAMBER (non-restraint) = -0.0934 ------------------------------------------------------------------------------ NSTEP = 7127 TIME(PS) = 7.127 TEMP(K) = 2079.15 PRESS = 0.0 Etot = 15.1527 EKtot = 12.3950 EPtot = 2.7577 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0937 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8514 EAMBER (non-restraint) = -0.0937 ------------------------------------------------------------------------------ NSTEP = 7128 TIME(PS) = 7.128 TEMP(K) = 2097.35 PRESS = 0.0 Etot = 15.2471 EKtot = 12.5035 EPtot = 2.7436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0941 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8376 EAMBER (non-restraint) = -0.0941 ------------------------------------------------------------------------------ NSTEP = 7129 TIME(PS) = 7.129 TEMP(K) = 2094.27 PRESS = 0.0 Etot = 15.2147 EKtot = 12.4852 EPtot = 2.7296 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0944 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8239 EAMBER (non-restraint) = -0.0944 ------------------------------------------------------------------------------ NSTEP = 7130 TIME(PS) = 7.130 TEMP(K) = 2115.33 PRESS = 0.0 Etot = 15.3261 EKtot = 12.6107 EPtot = 2.7154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0947 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8101 EAMBER (non-restraint) = -0.0947 ------------------------------------------------------------------------------ NSTEP = 7131 TIME(PS) = 7.131 TEMP(K) = 2154.45 PRESS = 0.0 Etot = 15.5446 EKtot = 12.8439 EPtot = 2.7007 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0950 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7957 EAMBER (non-restraint) = -0.0950 ------------------------------------------------------------------------------ NSTEP = 7132 TIME(PS) = 7.132 TEMP(K) = 2130.33 PRESS = 0.0 Etot = 15.3863 EKtot = 12.7001 EPtot = 2.6861 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0953 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7814 EAMBER (non-restraint) = -0.0953 ------------------------------------------------------------------------------ NSTEP = 7133 TIME(PS) = 7.133 TEMP(K) = 2111.24 PRESS = 0.0 Etot = 15.2578 EKtot = 12.5863 EPtot = 2.6715 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0956 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7671 EAMBER (non-restraint) = -0.0956 ------------------------------------------------------------------------------ NSTEP = 7134 TIME(PS) = 7.134 TEMP(K) = 2104.13 PRESS = 0.0 Etot = 15.2011 EKtot = 12.5439 EPtot = 2.6571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0959 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7531 EAMBER (non-restraint) = -0.0959 ------------------------------------------------------------------------------ NSTEP = 7135 TIME(PS) = 7.135 TEMP(K) = 2093.80 PRESS = 0.0 Etot = 15.1255 EKtot = 12.4824 EPtot = 2.6431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0962 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7393 EAMBER (non-restraint) = -0.0962 ------------------------------------------------------------------------------ NSTEP = 7136 TIME(PS) = 7.136 TEMP(K) = 2091.93 PRESS = 0.0 Etot = 15.1002 EKtot = 12.4712 EPtot = 2.6290 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0966 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7256 EAMBER (non-restraint) = -0.0966 ------------------------------------------------------------------------------ NSTEP = 7137 TIME(PS) = 7.137 TEMP(K) = 2074.39 PRESS = 0.0 Etot = 14.9815 EKtot = 12.3666 EPtot = 2.6149 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7117 EAMBER (non-restraint) = -0.0969 ------------------------------------------------------------------------------ NSTEP = 7138 TIME(PS) = 7.138 TEMP(K) = 2085.67 PRESS = 0.0 Etot = 15.0347 EKtot = 12.4339 EPtot = 2.6008 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6980 EAMBER (non-restraint) = -0.0972 ------------------------------------------------------------------------------ NSTEP = 7139 TIME(PS) = 7.139 TEMP(K) = 2127.36 PRESS = 0.0 Etot = 15.2692 EKtot = 12.6824 EPtot = 2.5867 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0975 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6843 EAMBER (non-restraint) = -0.0975 ------------------------------------------------------------------------------ NSTEP = 7140 TIME(PS) = 7.140 TEMP(K) = 2160.68 PRESS = 0.0 Etot = 15.4535 EKtot = 12.8810 EPtot = 2.5725 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6704 EAMBER (non-restraint) = -0.0979 ------------------------------------------------------------------------------ NSTEP = 7141 TIME(PS) = 7.141 TEMP(K) = 2210.90 PRESS = 0.0 Etot = 15.7387 EKtot = 13.1805 EPtot = 2.5582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0982 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6563 EAMBER (non-restraint) = -0.0982 ------------------------------------------------------------------------------ NSTEP = 7142 TIME(PS) = 7.142 TEMP(K) = 2246.29 PRESS = 0.0 Etot = 15.9351 EKtot = 13.3914 EPtot = 2.5437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0985 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6422 EAMBER (non-restraint) = -0.0985 ------------------------------------------------------------------------------ NSTEP = 7143 TIME(PS) = 7.143 TEMP(K) = 2234.15 PRESS = 0.0 Etot = 15.8481 EKtot = 13.3191 EPtot = 2.5290 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0988 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6279 EAMBER (non-restraint) = -0.0988 ------------------------------------------------------------------------------ NSTEP = 7144 TIME(PS) = 7.144 TEMP(K) = 2263.87 PRESS = 0.0 Etot = 16.0109 EKtot = 13.4962 EPtot = 2.5146 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0991 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6138 EAMBER (non-restraint) = -0.0991 ------------------------------------------------------------------------------ NSTEP = 7145 TIME(PS) = 7.145 TEMP(K) = 2298.02 PRESS = 0.0 Etot = 16.1999 EKtot = 13.6998 EPtot = 2.5001 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5995 EAMBER (non-restraint) = -0.0995 ------------------------------------------------------------------------------ NSTEP = 7146 TIME(PS) = 7.146 TEMP(K) = 2283.95 PRESS = 0.0 Etot = 16.1013 EKtot = 13.6159 EPtot = 2.4854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5852 EAMBER (non-restraint) = -0.0998 ------------------------------------------------------------------------------ NSTEP = 7147 TIME(PS) = 7.147 TEMP(K) = 2278.15 PRESS = 0.0 Etot = 16.0523 EKtot = 13.5813 EPtot = 2.4710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1001 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5711 EAMBER (non-restraint) = -0.1001 ------------------------------------------------------------------------------ NSTEP = 7148 TIME(PS) = 7.148 TEMP(K) = 2303.00 PRESS = 0.0 Etot = 16.1860 EKtot = 13.7295 EPtot = 2.4565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1005 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5569 EAMBER (non-restraint) = -0.1005 ------------------------------------------------------------------------------ NSTEP = 7149 TIME(PS) = 7.149 TEMP(K) = 2320.61 PRESS = 0.0 Etot = 16.2765 EKtot = 13.8345 EPtot = 2.4421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1008 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5429 EAMBER (non-restraint) = -0.1008 ------------------------------------------------------------------------------ NSTEP = 7150 TIME(PS) = 7.150 TEMP(K) = 2296.82 PRESS = 0.0 Etot = 16.1205 EKtot = 13.6927 EPtot = 2.4279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1011 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5290 EAMBER (non-restraint) = -0.1011 ------------------------------------------------------------------------------ NSTEP = 7151 TIME(PS) = 7.151 TEMP(K) = 2297.14 PRESS = 0.0 Etot = 16.1085 EKtot = 13.6946 EPtot = 2.4139 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1015 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5154 EAMBER (non-restraint) = -0.1015 ------------------------------------------------------------------------------ NSTEP = 7152 TIME(PS) = 7.152 TEMP(K) = 2302.30 PRESS = 0.0 Etot = 16.1252 EKtot = 13.7253 EPtot = 2.3999 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1018 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5018 EAMBER (non-restraint) = -0.1018 ------------------------------------------------------------------------------ NSTEP = 7153 TIME(PS) = 7.153 TEMP(K) = 2295.55 PRESS = 0.0 Etot = 16.0712 EKtot = 13.6851 EPtot = 2.3861 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1022 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4883 EAMBER (non-restraint) = -0.1022 ------------------------------------------------------------------------------ NSTEP = 7154 TIME(PS) = 7.154 TEMP(K) = 2292.44 PRESS = 0.0 Etot = 16.0389 EKtot = 13.6666 EPtot = 2.3723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1026 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4748 EAMBER (non-restraint) = -0.1026 ------------------------------------------------------------------------------ NSTEP = 7155 TIME(PS) = 7.155 TEMP(K) = 2277.83 PRESS = 0.0 Etot = 15.9381 EKtot = 13.5795 EPtot = 2.3586 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1029 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4615 EAMBER (non-restraint) = -0.1029 ------------------------------------------------------------------------------ NSTEP = 7156 TIME(PS) = 7.156 TEMP(K) = 2266.73 PRESS = 0.0 Etot = 15.8584 EKtot = 13.5133 EPtot = 2.3451 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1033 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4484 EAMBER (non-restraint) = -0.1033 ------------------------------------------------------------------------------ NSTEP = 7157 TIME(PS) = 7.157 TEMP(K) = 2232.54 PRESS = 0.0 Etot = 15.6412 EKtot = 13.3094 EPtot = 2.3317 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1036 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4354 EAMBER (non-restraint) = -0.1036 ------------------------------------------------------------------------------ NSTEP = 7158 TIME(PS) = 7.158 TEMP(K) = 2195.30 PRESS = 0.0 Etot = 15.4059 EKtot = 13.0874 EPtot = 2.3185 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1040 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4225 EAMBER (non-restraint) = -0.1040 ------------------------------------------------------------------------------ NSTEP = 7159 TIME(PS) = 7.159 TEMP(K) = 2185.87 PRESS = 0.0 Etot = 15.3364 EKtot = 13.0312 EPtot = 2.3052 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1044 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4096 EAMBER (non-restraint) = -0.1044 ------------------------------------------------------------------------------ NSTEP = 7160 TIME(PS) = 7.160 TEMP(K) = 2170.71 PRESS = 0.0 Etot = 15.2326 EKtot = 12.9409 EPtot = 2.2918 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1047 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3965 EAMBER (non-restraint) = -0.1047 ------------------------------------------------------------------------------ NSTEP = 7161 TIME(PS) = 7.161 TEMP(K) = 2181.92 PRESS = 0.0 Etot = 15.2862 EKtot = 13.0077 EPtot = 2.2785 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1051 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3836 EAMBER (non-restraint) = -0.1051 ------------------------------------------------------------------------------ NSTEP = 7162 TIME(PS) = 7.162 TEMP(K) = 2219.22 PRESS = 0.0 Etot = 15.4952 EKtot = 13.2300 EPtot = 2.2651 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1054 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3706 EAMBER (non-restraint) = -0.1054 ------------------------------------------------------------------------------ NSTEP = 7163 TIME(PS) = 7.163 TEMP(K) = 2203.30 PRESS = 0.0 Etot = 15.3868 EKtot = 13.1352 EPtot = 2.2517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1058 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3575 EAMBER (non-restraint) = -0.1058 ------------------------------------------------------------------------------ NSTEP = 7164 TIME(PS) = 7.164 TEMP(K) = 2148.11 PRESS = 0.0 Etot = 15.0447 EKtot = 12.8061 EPtot = 2.2386 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3448 EAMBER (non-restraint) = -0.1062 ------------------------------------------------------------------------------ NSTEP = 7165 TIME(PS) = 7.165 TEMP(K) = 2110.16 PRESS = 0.0 Etot = 14.8053 EKtot = 12.5799 EPtot = 2.2254 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3320 EAMBER (non-restraint) = -0.1065 ------------------------------------------------------------------------------ NSTEP = 7166 TIME(PS) = 7.166 TEMP(K) = 2064.44 PRESS = 0.0 Etot = 14.5199 EKtot = 12.3073 EPtot = 2.2126 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3195 EAMBER (non-restraint) = -0.1069 ------------------------------------------------------------------------------ NSTEP = 7167 TIME(PS) = 7.167 TEMP(K) = 2041.70 PRESS = 0.0 Etot = 14.3719 EKtot = 12.1718 EPtot = 2.2001 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3074 EAMBER (non-restraint) = -0.1073 ------------------------------------------------------------------------------ NSTEP = 7168 TIME(PS) = 7.168 TEMP(K) = 2050.30 PRESS = 0.0 Etot = 14.4106 EKtot = 12.2230 EPtot = 2.1876 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2953 EAMBER (non-restraint) = -0.1077 ------------------------------------------------------------------------------ NSTEP = 7169 TIME(PS) = 7.169 TEMP(K) = 2033.50 PRESS = 0.0 Etot = 14.2982 EKtot = 12.1229 EPtot = 2.1754 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1080 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2834 EAMBER (non-restraint) = -0.1080 ------------------------------------------------------------------------------ NSTEP = 7170 TIME(PS) = 7.170 TEMP(K) = 2010.84 PRESS = 0.0 Etot = 14.1509 EKtot = 11.9878 EPtot = 2.1632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2715 EAMBER (non-restraint) = -0.1084 ------------------------------------------------------------------------------ NSTEP = 7171 TIME(PS) = 7.171 TEMP(K) = 2001.88 PRESS = 0.0 Etot = 14.0854 EKtot = 11.9343 EPtot = 2.1511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1087 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2598 EAMBER (non-restraint) = -0.1087 ------------------------------------------------------------------------------ NSTEP = 7172 TIME(PS) = 7.172 TEMP(K) = 1968.34 PRESS = 0.0 Etot = 13.8733 EKtot = 11.7344 EPtot = 2.1389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1091 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2480 EAMBER (non-restraint) = -0.1091 ------------------------------------------------------------------------------ NSTEP = 7173 TIME(PS) = 7.173 TEMP(K) = 1929.23 PRESS = 0.0 Etot = 13.6282 EKtot = 11.5013 EPtot = 2.1269 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1094 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2364 EAMBER (non-restraint) = -0.1094 ------------------------------------------------------------------------------ NSTEP = 7174 TIME(PS) = 7.174 TEMP(K) = 1910.87 PRESS = 0.0 Etot = 13.5068 EKtot = 11.3918 EPtot = 2.1150 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1098 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2248 EAMBER (non-restraint) = -0.1098 ------------------------------------------------------------------------------ NSTEP = 7175 TIME(PS) = 7.175 TEMP(K) = 1883.14 PRESS = 0.0 Etot = 13.3297 EKtot = 11.2265 EPtot = 2.1032 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1101 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2134 EAMBER (non-restraint) = -0.1101 ------------------------------------------------------------------------------ NSTEP = 7176 TIME(PS) = 7.176 TEMP(K) = 1834.91 PRESS = 0.0 Etot = 13.0303 EKtot = 10.9389 EPtot = 2.0914 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1105 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2019 EAMBER (non-restraint) = -0.1105 ------------------------------------------------------------------------------ NSTEP = 7177 TIME(PS) = 7.177 TEMP(K) = 1840.01 PRESS = 0.0 Etot = 13.0491 EKtot = 10.9694 EPtot = 2.0797 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1109 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1906 EAMBER (non-restraint) = -0.1109 ------------------------------------------------------------------------------ NSTEP = 7178 TIME(PS) = 7.178 TEMP(K) = 1865.35 PRESS = 0.0 Etot = 13.1883 EKtot = 11.1204 EPtot = 2.0679 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1112 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1791 EAMBER (non-restraint) = -0.1112 ------------------------------------------------------------------------------ NSTEP = 7179 TIME(PS) = 7.179 TEMP(K) = 1842.49 PRESS = 0.0 Etot = 13.0401 EKtot = 10.9842 EPtot = 2.0560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1116 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1676 EAMBER (non-restraint) = -0.1116 ------------------------------------------------------------------------------ NSTEP = 7180 TIME(PS) = 7.180 TEMP(K) = 1826.28 PRESS = 0.0 Etot = 12.9318 EKtot = 10.8875 EPtot = 2.0442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1120 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1562 EAMBER (non-restraint) = -0.1120 ------------------------------------------------------------------------------ NSTEP = 7181 TIME(PS) = 7.181 TEMP(K) = 1786.45 PRESS = 0.0 Etot = 12.6826 EKtot = 10.6500 EPtot = 2.0325 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1123 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1448 EAMBER (non-restraint) = -0.1123 ------------------------------------------------------------------------------ NSTEP = 7182 TIME(PS) = 7.182 TEMP(K) = 1736.42 PRESS = 0.0 Etot = 12.3725 EKtot = 10.3518 EPtot = 2.0207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1127 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1334 EAMBER (non-restraint) = -0.1127 ------------------------------------------------------------------------------ NSTEP = 7183 TIME(PS) = 7.183 TEMP(K) = 1720.45 PRESS = 0.0 Etot = 12.2657 EKtot = 10.2566 EPtot = 2.0091 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1130 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1221 EAMBER (non-restraint) = -0.1130 ------------------------------------------------------------------------------ NSTEP = 7184 TIME(PS) = 7.184 TEMP(K) = 1728.12 PRESS = 0.0 Etot = 12.3000 EKtot = 10.3023 EPtot = 1.9976 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1134 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1110 EAMBER (non-restraint) = -0.1134 ------------------------------------------------------------------------------ NSTEP = 7185 TIME(PS) = 7.185 TEMP(K) = 1740.15 PRESS = 0.0 Etot = 12.3601 EKtot = 10.3740 EPtot = 1.9861 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1137 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0998 EAMBER (non-restraint) = -0.1137 ------------------------------------------------------------------------------ NSTEP = 7186 TIME(PS) = 7.186 TEMP(K) = 1785.84 PRESS = 0.0 Etot = 12.6209 EKtot = 10.6464 EPtot = 1.9744 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1141 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0885 EAMBER (non-restraint) = -0.1141 ------------------------------------------------------------------------------ NSTEP = 7187 TIME(PS) = 7.187 TEMP(K) = 1820.05 PRESS = 0.0 Etot = 12.8131 EKtot = 10.8504 EPtot = 1.9627 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1144 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0772 EAMBER (non-restraint) = -0.1144 ------------------------------------------------------------------------------ NSTEP = 7188 TIME(PS) = 7.188 TEMP(K) = 1817.46 PRESS = 0.0 Etot = 12.7860 EKtot = 10.8349 EPtot = 1.9511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1148 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0659 EAMBER (non-restraint) = -0.1148 ------------------------------------------------------------------------------ NSTEP = 7189 TIME(PS) = 7.189 TEMP(K) = 1822.39 PRESS = 0.0 Etot = 12.8040 EKtot = 10.8643 EPtot = 1.9396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1152 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0548 EAMBER (non-restraint) = -0.1152 ------------------------------------------------------------------------------ NSTEP = 7190 TIME(PS) = 7.190 TEMP(K) = 1788.35 PRESS = 0.0 Etot = 12.5895 EKtot = 10.6614 EPtot = 1.9282 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1155 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0437 EAMBER (non-restraint) = -0.1155 ------------------------------------------------------------------------------ NSTEP = 7191 TIME(PS) = 7.191 TEMP(K) = 1729.40 PRESS = 0.0 Etot = 12.2270 EKtot = 10.3099 EPtot = 1.9171 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1158 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0329 EAMBER (non-restraint) = -0.1158 ------------------------------------------------------------------------------ NSTEP = 7192 TIME(PS) = 7.192 TEMP(K) = 1702.21 PRESS = 0.0 Etot = 12.0541 EKtot = 10.1479 EPtot = 1.9062 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1162 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0224 EAMBER (non-restraint) = -0.1162 ------------------------------------------------------------------------------ NSTEP = 7193 TIME(PS) = 7.193 TEMP(K) = 1710.71 PRESS = 0.0 Etot = 12.0938 EKtot = 10.1985 EPtot = 1.8953 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1165 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0119 EAMBER (non-restraint) = -0.1165 ------------------------------------------------------------------------------ NSTEP = 7194 TIME(PS) = 7.194 TEMP(K) = 1721.50 PRESS = 0.0 Etot = 12.1472 EKtot = 10.2628 EPtot = 1.8844 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1169 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0013 EAMBER (non-restraint) = -0.1169 ------------------------------------------------------------------------------ NSTEP = 7195 TIME(PS) = 7.195 TEMP(K) = 1720.83 PRESS = 0.0 Etot = 12.1323 EKtot = 10.2589 EPtot = 1.8734 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1172 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9906 EAMBER (non-restraint) = -0.1172 ------------------------------------------------------------------------------ NSTEP = 7196 TIME(PS) = 7.196 TEMP(K) = 1724.15 PRESS = 0.0 Etot = 12.1412 EKtot = 10.2787 EPtot = 1.8625 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1176 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9801 EAMBER (non-restraint) = -0.1176 ------------------------------------------------------------------------------ NSTEP = 7197 TIME(PS) = 7.197 TEMP(K) = 1759.81 PRESS = 0.0 Etot = 12.3430 EKtot = 10.4912 EPtot = 1.8517 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1179 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9697 EAMBER (non-restraint) = -0.1179 ------------------------------------------------------------------------------ NSTEP = 7198 TIME(PS) = 7.198 TEMP(K) = 1794.21 PRESS = 0.0 Etot = 12.5372 EKtot = 10.6963 EPtot = 1.8409 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1183 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9592 EAMBER (non-restraint) = -0.1183 ------------------------------------------------------------------------------ NSTEP = 7199 TIME(PS) = 7.199 TEMP(K) = 1793.94 PRESS = 0.0 Etot = 12.5248 EKtot = 10.6947 EPtot = 1.8301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1186 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9487 EAMBER (non-restraint) = -0.1186 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 7.200 TEMP(K) = 1776.59 PRESS = 0.0 Etot = 12.4108 EKtot = 10.5913 EPtot = 1.8195 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1190 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9385 EAMBER (non-restraint) = -0.1190 ------------------------------------------------------------------------------ NSTEP = 7201 TIME(PS) = 7.201 TEMP(K) = 1769.71 PRESS = 0.0 Etot = 12.3593 EKtot = 10.5502 EPtot = 1.8091 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1193 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9284 EAMBER (non-restraint) = -0.1193 ------------------------------------------------------------------------------ NSTEP = 7202 TIME(PS) = 7.202 TEMP(K) = 1761.07 PRESS = 0.0 Etot = 12.2972 EKtot = 10.4987 EPtot = 1.7984 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1197 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9181 EAMBER (non-restraint) = -0.1197 ------------------------------------------------------------------------------ NSTEP = 7203 TIME(PS) = 7.203 TEMP(K) = 1729.28 PRESS = 0.0 Etot = 12.0973 EKtot = 10.3092 EPtot = 1.7881 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1201 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9082 EAMBER (non-restraint) = -0.1201 ------------------------------------------------------------------------------ NSTEP = 7204 TIME(PS) = 7.204 TEMP(K) = 1727.30 PRESS = 0.0 Etot = 12.0753 EKtot = 10.2975 EPtot = 1.7778 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1205 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8983 EAMBER (non-restraint) = -0.1205 ------------------------------------------------------------------------------ NSTEP = 7205 TIME(PS) = 7.205 TEMP(K) = 1764.62 PRESS = 0.0 Etot = 12.2874 EKtot = 10.5199 EPtot = 1.7675 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1208 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8883 EAMBER (non-restraint) = -0.1208 ------------------------------------------------------------------------------ NSTEP = 7206 TIME(PS) = 7.206 TEMP(K) = 1817.36 PRESS = 0.0 Etot = 12.5914 EKtot = 10.8343 EPtot = 1.7570 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1212 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8783 EAMBER (non-restraint) = -0.1212 ------------------------------------------------------------------------------ NSTEP = 7207 TIME(PS) = 7.207 TEMP(K) = 1850.85 PRESS = 0.0 Etot = 12.7804 EKtot = 11.0340 EPtot = 1.7464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1216 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8681 EAMBER (non-restraint) = -0.1216 ------------------------------------------------------------------------------ NSTEP = 7208 TIME(PS) = 7.208 TEMP(K) = 1855.52 PRESS = 0.0 Etot = 12.7975 EKtot = 11.0618 EPtot = 1.7357 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1221 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8578 EAMBER (non-restraint) = -0.1221 ------------------------------------------------------------------------------ NSTEP = 7209 TIME(PS) = 7.209 TEMP(K) = 1845.57 PRESS = 0.0 Etot = 12.7276 EKtot = 11.0025 EPtot = 1.7251 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8476 EAMBER (non-restraint) = -0.1225 ------------------------------------------------------------------------------ NSTEP = 7210 TIME(PS) = 7.210 TEMP(K) = 1848.18 PRESS = 0.0 Etot = 12.7326 EKtot = 11.0181 EPtot = 1.7145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8374 EAMBER (non-restraint) = -0.1229 ------------------------------------------------------------------------------ NSTEP = 7211 TIME(PS) = 7.211 TEMP(K) = 1841.22 PRESS = 0.0 Etot = 12.6808 EKtot = 10.9766 EPtot = 1.7042 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8275 EAMBER (non-restraint) = -0.1233 ------------------------------------------------------------------------------ NSTEP = 7212 TIME(PS) = 7.212 TEMP(K) = 1820.94 PRESS = 0.0 Etot = 12.5498 EKtot = 10.8557 EPtot = 1.6941 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8178 EAMBER (non-restraint) = -0.1238 ------------------------------------------------------------------------------ NSTEP = 7213 TIME(PS) = 7.213 TEMP(K) = 1842.42 PRESS = 0.0 Etot = 12.6678 EKtot = 10.9837 EPtot = 1.6840 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1242 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8082 EAMBER (non-restraint) = -0.1242 ------------------------------------------------------------------------------ NSTEP = 7214 TIME(PS) = 7.214 TEMP(K) = 1861.76 PRESS = 0.0 Etot = 12.7731 EKtot = 11.0990 EPtot = 1.6741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7988 EAMBER (non-restraint) = -0.1247 ------------------------------------------------------------------------------ NSTEP = 7215 TIME(PS) = 7.215 TEMP(K) = 1849.53 PRESS = 0.0 Etot = 12.6905 EKtot = 11.0261 EPtot = 1.6644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1251 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7895 EAMBER (non-restraint) = -0.1251 ------------------------------------------------------------------------------ NSTEP = 7216 TIME(PS) = 7.216 TEMP(K) = 1855.30 PRESS = 0.0 Etot = 12.7152 EKtot = 11.0605 EPtot = 1.6547 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1256 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7802 EAMBER (non-restraint) = -0.1256 ------------------------------------------------------------------------------ NSTEP = 7217 TIME(PS) = 7.217 TEMP(K) = 1888.28 PRESS = 0.0 Etot = 12.9019 EKtot = 11.2571 EPtot = 1.6448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1260 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7709 EAMBER (non-restraint) = -0.1260 ------------------------------------------------------------------------------ NSTEP = 7218 TIME(PS) = 7.218 TEMP(K) = 1879.01 PRESS = 0.0 Etot = 12.8367 EKtot = 11.2018 EPtot = 1.6349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1265 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7614 EAMBER (non-restraint) = -0.1265 ------------------------------------------------------------------------------ NSTEP = 7219 TIME(PS) = 7.219 TEMP(K) = 1857.05 PRESS = 0.0 Etot = 12.6962 EKtot = 11.0710 EPtot = 1.6252 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7522 EAMBER (non-restraint) = -0.1270 ------------------------------------------------------------------------------ NSTEP = 7220 TIME(PS) = 7.220 TEMP(K) = 1871.70 PRESS = 0.0 Etot = 12.7741 EKtot = 11.1583 EPtot = 1.6158 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7432 EAMBER (non-restraint) = -0.1274 ------------------------------------------------------------------------------ NSTEP = 7221 TIME(PS) = 7.221 TEMP(K) = 1884.74 PRESS = 0.0 Etot = 12.8423 EKtot = 11.2360 EPtot = 1.6063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7342 EAMBER (non-restraint) = -0.1279 ------------------------------------------------------------------------------ NSTEP = 7222 TIME(PS) = 7.222 TEMP(K) = 1902.49 PRESS = 0.0 Etot = 12.9388 EKtot = 11.3418 EPtot = 1.5970 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7253 EAMBER (non-restraint) = -0.1284 ------------------------------------------------------------------------------ NSTEP = 7223 TIME(PS) = 7.223 TEMP(K) = 1933.75 PRESS = 0.0 Etot = 13.1160 EKtot = 11.5282 EPtot = 1.5878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7167 EAMBER (non-restraint) = -0.1288 ------------------------------------------------------------------------------ NSTEP = 7224 TIME(PS) = 7.224 TEMP(K) = 1940.51 PRESS = 0.0 Etot = 13.1472 EKtot = 11.5685 EPtot = 1.5787 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1293 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7080 EAMBER (non-restraint) = -0.1293 ------------------------------------------------------------------------------ NSTEP = 7225 TIME(PS) = 7.225 TEMP(K) = 1902.49 PRESS = 0.0 Etot = 12.9113 EKtot = 11.3418 EPtot = 1.5695 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6992 EAMBER (non-restraint) = -0.1298 ------------------------------------------------------------------------------ NSTEP = 7226 TIME(PS) = 7.226 TEMP(K) = 1857.53 PRESS = 0.0 Etot = 12.6342 EKtot = 11.0738 EPtot = 1.5604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1302 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6906 EAMBER (non-restraint) = -0.1302 ------------------------------------------------------------------------------ NSTEP = 7227 TIME(PS) = 7.227 TEMP(K) = 1806.96 PRESS = 0.0 Etot = 12.3237 EKtot = 10.7723 EPtot = 1.5514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6820 EAMBER (non-restraint) = -0.1307 ------------------------------------------------------------------------------ NSTEP = 7228 TIME(PS) = 7.228 TEMP(K) = 1751.87 PRESS = 0.0 Etot = 11.9866 EKtot = 10.4439 EPtot = 1.5427 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1312 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6739 EAMBER (non-restraint) = -0.1312 ------------------------------------------------------------------------------ NSTEP = 7229 TIME(PS) = 7.229 TEMP(K) = 1706.46 PRESS = 0.0 Etot = 11.7073 EKtot = 10.1732 EPtot = 1.5341 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6657 EAMBER (non-restraint) = -0.1316 ------------------------------------------------------------------------------ NSTEP = 7230 TIME(PS) = 7.230 TEMP(K) = 1703.00 PRESS = 0.0 Etot = 11.6782 EKtot = 10.1526 EPtot = 1.5257 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1321 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6577 EAMBER (non-restraint) = -0.1321 ------------------------------------------------------------------------------ NSTEP = 7231 TIME(PS) = 7.231 TEMP(K) = 1712.06 PRESS = 0.0 Etot = 11.7238 EKtot = 10.2066 EPtot = 1.5173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1325 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6498 EAMBER (non-restraint) = -0.1325 ------------------------------------------------------------------------------ NSTEP = 7232 TIME(PS) = 7.232 TEMP(K) = 1712.35 PRESS = 0.0 Etot = 11.7170 EKtot = 10.2083 EPtot = 1.5087 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1330 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6417 EAMBER (non-restraint) = -0.1330 ------------------------------------------------------------------------------ NSTEP = 7233 TIME(PS) = 7.233 TEMP(K) = 1722.66 PRESS = 0.0 Etot = 11.7699 EKtot = 10.2698 EPtot = 1.5001 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1334 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6335 EAMBER (non-restraint) = -0.1334 ------------------------------------------------------------------------------ NSTEP = 7234 TIME(PS) = 7.234 TEMP(K) = 1736.38 PRESS = 0.0 Etot = 11.8429 EKtot = 10.3515 EPtot = 1.4913 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6252 EAMBER (non-restraint) = -0.1339 ------------------------------------------------------------------------------ NSTEP = 7235 TIME(PS) = 7.235 TEMP(K) = 1738.82 PRESS = 0.0 Etot = 11.8485 EKtot = 10.3661 EPtot = 1.4824 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1343 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6167 EAMBER (non-restraint) = -0.1343 ------------------------------------------------------------------------------ NSTEP = 7236 TIME(PS) = 7.236 TEMP(K) = 1726.17 PRESS = 0.0 Etot = 11.7642 EKtot = 10.2907 EPtot = 1.4735 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6083 EAMBER (non-restraint) = -0.1348 ------------------------------------------------------------------------------ NSTEP = 7237 TIME(PS) = 7.237 TEMP(K) = 1713.59 PRESS = 0.0 Etot = 11.6805 EKtot = 10.2157 EPtot = 1.4648 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6000 EAMBER (non-restraint) = -0.1353 ------------------------------------------------------------------------------ NSTEP = 7238 TIME(PS) = 7.238 TEMP(K) = 1694.97 PRESS = 0.0 Etot = 11.5610 EKtot = 10.1047 EPtot = 1.4564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5921 EAMBER (non-restraint) = -0.1357 ------------------------------------------------------------------------------ NSTEP = 7239 TIME(PS) = 7.239 TEMP(K) = 1679.48 PRESS = 0.0 Etot = 11.4605 EKtot = 10.0123 EPtot = 1.4481 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5844 EAMBER (non-restraint) = -0.1362 ------------------------------------------------------------------------------ NSTEP = 7240 TIME(PS) = 7.240 TEMP(K) = 1693.43 PRESS = 0.0 Etot = 11.5356 EKtot = 10.0955 EPtot = 1.4401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5768 EAMBER (non-restraint) = -0.1367 ------------------------------------------------------------------------------ NSTEP = 7241 TIME(PS) = 7.241 TEMP(K) = 1715.35 PRESS = 0.0 Etot = 11.6581 EKtot = 10.2262 EPtot = 1.4319 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1372 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5691 EAMBER (non-restraint) = -0.1372 ------------------------------------------------------------------------------ NSTEP = 7242 TIME(PS) = 7.242 TEMP(K) = 1715.33 PRESS = 0.0 Etot = 11.6496 EKtot = 10.2260 EPtot = 1.4235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5612 EAMBER (non-restraint) = -0.1377 ------------------------------------------------------------------------------ NSTEP = 7243 TIME(PS) = 7.243 TEMP(K) = 1710.41 PRESS = 0.0 Etot = 11.6121 EKtot = 10.1968 EPtot = 1.4153 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5535 EAMBER (non-restraint) = -0.1381 ------------------------------------------------------------------------------ NSTEP = 7244 TIME(PS) = 7.244 TEMP(K) = 1702.28 PRESS = 0.0 Etot = 11.5555 EKtot = 10.1483 EPtot = 1.4072 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1386 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5458 EAMBER (non-restraint) = -0.1386 ------------------------------------------------------------------------------ NSTEP = 7245 TIME(PS) = 7.245 TEMP(K) = 1680.26 PRESS = 0.0 Etot = 11.4161 EKtot = 10.0170 EPtot = 1.3991 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5382 EAMBER (non-restraint) = -0.1391 ------------------------------------------------------------------------------ NSTEP = 7246 TIME(PS) = 7.246 TEMP(K) = 1674.81 PRESS = 0.0 Etot = 11.3756 EKtot = 9.9845 EPtot = 1.3911 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5307 EAMBER (non-restraint) = -0.1396 ------------------------------------------------------------------------------ NSTEP = 7247 TIME(PS) = 7.247 TEMP(K) = 1691.17 PRESS = 0.0 Etot = 11.4654 EKtot = 10.0821 EPtot = 1.3833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5234 EAMBER (non-restraint) = -0.1401 ------------------------------------------------------------------------------ NSTEP = 7248 TIME(PS) = 7.248 TEMP(K) = 1660.84 PRESS = 0.0 Etot = 11.2769 EKtot = 9.9012 EPtot = 1.3756 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5162 EAMBER (non-restraint) = -0.1406 ------------------------------------------------------------------------------ NSTEP = 7249 TIME(PS) = 7.249 TEMP(K) = 1611.36 PRESS = 0.0 Etot = 10.9743 EKtot = 9.6062 EPtot = 1.3681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5092 EAMBER (non-restraint) = -0.1411 ------------------------------------------------------------------------------ NSTEP = 7250 TIME(PS) = 7.250 TEMP(K) = 1602.63 PRESS = 0.0 Etot = 10.9147 EKtot = 9.5542 EPtot = 1.3604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1416 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5021 EAMBER (non-restraint) = -0.1416 ------------------------------------------------------------------------------ NSTEP = 7251 TIME(PS) = 7.251 TEMP(K) = 1619.90 PRESS = 0.0 Etot = 11.0101 EKtot = 9.6572 EPtot = 1.3529 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4950 EAMBER (non-restraint) = -0.1422 ------------------------------------------------------------------------------ NSTEP = 7252 TIME(PS) = 7.252 TEMP(K) = 1618.34 PRESS = 0.0 Etot = 10.9931 EKtot = 9.6479 EPtot = 1.3452 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1427 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4879 EAMBER (non-restraint) = -0.1427 ------------------------------------------------------------------------------ NSTEP = 7253 TIME(PS) = 7.253 TEMP(K) = 1595.46 PRESS = 0.0 Etot = 10.8493 EKtot = 9.5115 EPtot = 1.3379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1432 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4811 EAMBER (non-restraint) = -0.1432 ------------------------------------------------------------------------------ NSTEP = 7254 TIME(PS) = 7.254 TEMP(K) = 1598.10 PRESS = 0.0 Etot = 10.8577 EKtot = 9.5272 EPtot = 1.3305 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1437 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4742 EAMBER (non-restraint) = -0.1437 ------------------------------------------------------------------------------ NSTEP = 7255 TIME(PS) = 7.255 TEMP(K) = 1578.11 PRESS = 0.0 Etot = 10.7312 EKtot = 9.4080 EPtot = 1.3232 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4675 EAMBER (non-restraint) = -0.1443 ------------------------------------------------------------------------------ NSTEP = 7256 TIME(PS) = 7.256 TEMP(K) = 1549.52 PRESS = 0.0 Etot = 10.5536 EKtot = 9.2376 EPtot = 1.3160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4608 EAMBER (non-restraint) = -0.1448 ------------------------------------------------------------------------------ NSTEP = 7257 TIME(PS) = 7.257 TEMP(K) = 1558.17 PRESS = 0.0 Etot = 10.5978 EKtot = 9.2892 EPtot = 1.3087 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1453 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4540 EAMBER (non-restraint) = -0.1453 ------------------------------------------------------------------------------ NSTEP = 7258 TIME(PS) = 7.258 TEMP(K) = 1555.18 PRESS = 0.0 Etot = 10.5726 EKtot = 9.2713 EPtot = 1.3013 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1459 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4472 EAMBER (non-restraint) = -0.1459 ------------------------------------------------------------------------------ NSTEP = 7259 TIME(PS) = 7.259 TEMP(K) = 1529.56 PRESS = 0.0 Etot = 10.4124 EKtot = 9.1186 EPtot = 1.2938 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1464 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4402 EAMBER (non-restraint) = -0.1464 ------------------------------------------------------------------------------ NSTEP = 7260 TIME(PS) = 7.260 TEMP(K) = 1518.35 PRESS = 0.0 Etot = 10.3383 EKtot = 9.0518 EPtot = 1.2865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1470 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4335 EAMBER (non-restraint) = -0.1470 ------------------------------------------------------------------------------ NSTEP = 7261 TIME(PS) = 7.261 TEMP(K) = 1545.30 PRESS = 0.0 Etot = 10.4917 EKtot = 9.2124 EPtot = 1.2793 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4268 EAMBER (non-restraint) = -0.1475 ------------------------------------------------------------------------------ NSTEP = 7262 TIME(PS) = 7.262 TEMP(K) = 1562.74 PRESS = 0.0 Etot = 10.5884 EKtot = 9.3164 EPtot = 1.2720 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1481 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4200 EAMBER (non-restraint) = -0.1481 ------------------------------------------------------------------------------ NSTEP = 7263 TIME(PS) = 7.263 TEMP(K) = 1558.64 PRESS = 0.0 Etot = 10.5566 EKtot = 9.2919 EPtot = 1.2647 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4133 EAMBER (non-restraint) = -0.1486 ------------------------------------------------------------------------------ NSTEP = 7264 TIME(PS) = 7.264 TEMP(K) = 1538.75 PRESS = 0.0 Etot = 10.4309 EKtot = 9.1734 EPtot = 1.2575 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4067 EAMBER (non-restraint) = -0.1492 ------------------------------------------------------------------------------ NSTEP = 7265 TIME(PS) = 7.265 TEMP(K) = 1508.84 PRESS = 0.0 Etot = 10.2454 EKtot = 8.9951 EPtot = 1.2503 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1497 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4000 EAMBER (non-restraint) = -0.1497 ------------------------------------------------------------------------------ NSTEP = 7266 TIME(PS) = 7.266 TEMP(K) = 1504.09 PRESS = 0.0 Etot = 10.2100 EKtot = 8.9667 EPtot = 1.2433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1503 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3936 EAMBER (non-restraint) = -0.1503 ------------------------------------------------------------------------------ NSTEP = 7267 TIME(PS) = 7.267 TEMP(K) = 1491.51 PRESS = 0.0 Etot = 10.1281 EKtot = 8.8917 EPtot = 1.2364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1508 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3872 EAMBER (non-restraint) = -0.1508 ------------------------------------------------------------------------------ NSTEP = 7268 TIME(PS) = 7.268 TEMP(K) = 1470.04 PRESS = 0.0 Etot = 9.9934 EKtot = 8.7638 EPtot = 1.2297 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1514 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3811 EAMBER (non-restraint) = -0.1514 ------------------------------------------------------------------------------ NSTEP = 7269 TIME(PS) = 7.269 TEMP(K) = 1487.69 PRESS = 0.0 Etot = 10.0919 EKtot = 8.8690 EPtot = 1.2229 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1520 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3749 EAMBER (non-restraint) = -0.1520 ------------------------------------------------------------------------------ NSTEP = 7270 TIME(PS) = 7.270 TEMP(K) = 1509.96 PRESS = 0.0 Etot = 10.2179 EKtot = 9.0017 EPtot = 1.2162 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1526 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3687 EAMBER (non-restraint) = -0.1526 ------------------------------------------------------------------------------ NSTEP = 7271 TIME(PS) = 7.271 TEMP(K) = 1553.70 PRESS = 0.0 Etot = 10.4721 EKtot = 9.2625 EPtot = 1.2096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1531 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3627 EAMBER (non-restraint) = -0.1531 ------------------------------------------------------------------------------ NSTEP = 7272 TIME(PS) = 7.272 TEMP(K) = 1610.75 PRESS = 0.0 Etot = 10.8054 EKtot = 9.6026 EPtot = 1.2028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1537 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3565 EAMBER (non-restraint) = -0.1537 ------------------------------------------------------------------------------ NSTEP = 7273 TIME(PS) = 7.273 TEMP(K) = 1612.20 PRESS = 0.0 Etot = 10.8072 EKtot = 9.6113 EPtot = 1.1959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1543 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3503 EAMBER (non-restraint) = -0.1543 ------------------------------------------------------------------------------ NSTEP = 7274 TIME(PS) = 7.274 TEMP(K) = 1591.87 PRESS = 0.0 Etot = 10.6793 EKtot = 9.4900 EPtot = 1.1893 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1550 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3442 EAMBER (non-restraint) = -0.1550 ------------------------------------------------------------------------------ NSTEP = 7275 TIME(PS) = 7.275 TEMP(K) = 1549.09 PRESS = 0.0 Etot = 10.4176 EKtot = 9.2350 EPtot = 1.1826 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1556 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3382 EAMBER (non-restraint) = -0.1556 ------------------------------------------------------------------------------ NSTEP = 7276 TIME(PS) = 7.276 TEMP(K) = 1499.03 PRESS = 0.0 Etot = 10.1129 EKtot = 8.9366 EPtot = 1.1763 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1562 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3325 EAMBER (non-restraint) = -0.1562 ------------------------------------------------------------------------------ NSTEP = 7277 TIME(PS) = 7.277 TEMP(K) = 1497.74 PRESS = 0.0 Etot = 10.0990 EKtot = 8.9289 EPtot = 1.1701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1567 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3268 EAMBER (non-restraint) = -0.1567 ------------------------------------------------------------------------------ NSTEP = 7278 TIME(PS) = 7.278 TEMP(K) = 1522.10 PRESS = 0.0 Etot = 10.2378 EKtot = 9.0741 EPtot = 1.1637 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3210 EAMBER (non-restraint) = -0.1573 ------------------------------------------------------------------------------ NSTEP = 7279 TIME(PS) = 7.279 TEMP(K) = 1516.89 PRESS = 0.0 Etot = 10.2006 EKtot = 9.0430 EPtot = 1.1576 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1579 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3154 EAMBER (non-restraint) = -0.1579 ------------------------------------------------------------------------------ NSTEP = 7280 TIME(PS) = 7.280 TEMP(K) = 1487.31 PRESS = 0.0 Etot = 10.0183 EKtot = 8.8667 EPtot = 1.1516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1585 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3100 EAMBER (non-restraint) = -0.1585 ------------------------------------------------------------------------------ NSTEP = 7281 TIME(PS) = 7.281 TEMP(K) = 1452.00 PRESS = 0.0 Etot = 9.8020 EKtot = 8.6562 EPtot = 1.1458 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1590 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3048 EAMBER (non-restraint) = -0.1590 ------------------------------------------------------------------------------ NSTEP = 7282 TIME(PS) = 7.282 TEMP(K) = 1421.02 PRESS = 0.0 Etot = 9.6116 EKtot = 8.4715 EPtot = 1.1401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1596 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2997 EAMBER (non-restraint) = -0.1596 ------------------------------------------------------------------------------ NSTEP = 7283 TIME(PS) = 7.283 TEMP(K) = 1423.35 PRESS = 0.0 Etot = 9.6198 EKtot = 8.4854 EPtot = 1.1344 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1602 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2946 EAMBER (non-restraint) = -0.1602 ------------------------------------------------------------------------------ NSTEP = 7284 TIME(PS) = 7.284 TEMP(K) = 1404.16 PRESS = 0.0 Etot = 9.4999 EKtot = 8.3710 EPtot = 1.1288 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1608 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2896 EAMBER (non-restraint) = -0.1608 ------------------------------------------------------------------------------ NSTEP = 7285 TIME(PS) = 7.285 TEMP(K) = 1368.72 PRESS = 0.0 Etot = 9.2831 EKtot = 8.1597 EPtot = 1.1234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1613 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2847 EAMBER (non-restraint) = -0.1613 ------------------------------------------------------------------------------ NSTEP = 7286 TIME(PS) = 7.286 TEMP(K) = 1342.50 PRESS = 0.0 Etot = 9.1214 EKtot = 8.0034 EPtot = 1.1180 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1619 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2799 EAMBER (non-restraint) = -0.1619 ------------------------------------------------------------------------------ NSTEP = 7287 TIME(PS) = 7.287 TEMP(K) = 1317.12 PRESS = 0.0 Etot = 8.9649 EKtot = 7.8521 EPtot = 1.1128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1625 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2753 EAMBER (non-restraint) = -0.1625 ------------------------------------------------------------------------------ NSTEP = 7288 TIME(PS) = 7.288 TEMP(K) = 1327.31 PRESS = 0.0 Etot = 9.0206 EKtot = 7.9128 EPtot = 1.1078 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1631 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2708 EAMBER (non-restraint) = -0.1631 ------------------------------------------------------------------------------ NSTEP = 7289 TIME(PS) = 7.289 TEMP(K) = 1339.78 PRESS = 0.0 Etot = 9.0899 EKtot = 7.9872 EPtot = 1.1027 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1636 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2663 EAMBER (non-restraint) = -0.1636 ------------------------------------------------------------------------------ NSTEP = 7290 TIME(PS) = 7.290 TEMP(K) = 1333.34 PRESS = 0.0 Etot = 9.0465 EKtot = 7.9488 EPtot = 1.0977 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1642 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2619 EAMBER (non-restraint) = -0.1642 ------------------------------------------------------------------------------ NSTEP = 7291 TIME(PS) = 7.291 TEMP(K) = 1322.49 PRESS = 0.0 Etot = 8.9768 EKtot = 7.8841 EPtot = 1.0927 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1647 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2574 EAMBER (non-restraint) = -0.1647 ------------------------------------------------------------------------------ NSTEP = 7292 TIME(PS) = 7.292 TEMP(K) = 1317.73 PRESS = 0.0 Etot = 8.9434 EKtot = 7.8557 EPtot = 1.0876 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1653 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2529 EAMBER (non-restraint) = -0.1653 ------------------------------------------------------------------------------ NSTEP = 7293 TIME(PS) = 7.293 TEMP(K) = 1327.61 PRESS = 0.0 Etot = 8.9973 EKtot = 7.9146 EPtot = 1.0826 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2485 EAMBER (non-restraint) = -0.1658 ------------------------------------------------------------------------------ NSTEP = 7294 TIME(PS) = 7.294 TEMP(K) = 1345.19 PRESS = 0.0 Etot = 9.0970 EKtot = 8.0195 EPtot = 1.0775 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1664 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2439 EAMBER (non-restraint) = -0.1664 ------------------------------------------------------------------------------ NSTEP = 7295 TIME(PS) = 7.295 TEMP(K) = 1352.48 PRESS = 0.0 Etot = 9.1354 EKtot = 8.0629 EPtot = 1.0725 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1670 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2395 EAMBER (non-restraint) = -0.1670 ------------------------------------------------------------------------------ NSTEP = 7296 TIME(PS) = 7.296 TEMP(K) = 1352.20 PRESS = 0.0 Etot = 9.1287 EKtot = 8.0612 EPtot = 1.0674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1676 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2350 EAMBER (non-restraint) = -0.1676 ------------------------------------------------------------------------------ NSTEP = 7297 TIME(PS) = 7.297 TEMP(K) = 1370.98 PRESS = 0.0 Etot = 9.2355 EKtot = 8.1732 EPtot = 1.0623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1682 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2305 EAMBER (non-restraint) = -0.1682 ------------------------------------------------------------------------------ NSTEP = 7298 TIME(PS) = 7.298 TEMP(K) = 1361.40 PRESS = 0.0 Etot = 9.1732 EKtot = 8.1161 EPtot = 1.0571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2259 EAMBER (non-restraint) = -0.1688 ------------------------------------------------------------------------------ NSTEP = 7299 TIME(PS) = 7.299 TEMP(K) = 1312.61 PRESS = 0.0 Etot = 8.8771 EKtot = 7.8253 EPtot = 1.0518 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1694 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2213 EAMBER (non-restraint) = -0.1694 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 7.300 TEMP(K) = 1288.05 PRESS = 0.0 Etot = 8.7256 EKtot = 7.6788 EPtot = 1.0468 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1700 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2168 EAMBER (non-restraint) = -0.1700 ------------------------------------------------------------------------------ NSTEP = 7301 TIME(PS) = 7.301 TEMP(K) = 1294.31 PRESS = 0.0 Etot = 8.7578 EKtot = 7.7161 EPtot = 1.0417 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2124 EAMBER (non-restraint) = -0.1706 ------------------------------------------------------------------------------ NSTEP = 7302 TIME(PS) = 7.302 TEMP(K) = 1300.46 PRESS = 0.0 Etot = 8.7897 EKtot = 7.7528 EPtot = 1.0369 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1712 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2082 EAMBER (non-restraint) = -0.1712 ------------------------------------------------------------------------------ NSTEP = 7303 TIME(PS) = 7.303 TEMP(K) = 1300.93 PRESS = 0.0 Etot = 8.7879 EKtot = 7.7556 EPtot = 1.0324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2042 EAMBER (non-restraint) = -0.1719 ------------------------------------------------------------------------------ NSTEP = 7304 TIME(PS) = 7.304 TEMP(K) = 1288.43 PRESS = 0.0 Etot = 8.7089 EKtot = 7.6811 EPtot = 1.0278 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1725 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2003 EAMBER (non-restraint) = -0.1725 ------------------------------------------------------------------------------ NSTEP = 7305 TIME(PS) = 7.305 TEMP(K) = 1280.77 PRESS = 0.0 Etot = 8.6589 EKtot = 7.6354 EPtot = 1.0234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1731 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1965 EAMBER (non-restraint) = -0.1731 ------------------------------------------------------------------------------ NSTEP = 7306 TIME(PS) = 7.306 TEMP(K) = 1291.60 PRESS = 0.0 Etot = 8.7189 EKtot = 7.6999 EPtot = 1.0189 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1737 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1926 EAMBER (non-restraint) = -0.1737 ------------------------------------------------------------------------------ NSTEP = 7307 TIME(PS) = 7.307 TEMP(K) = 1286.57 PRESS = 0.0 Etot = 8.6842 EKtot = 7.6700 EPtot = 1.0142 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1742 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1885 EAMBER (non-restraint) = -0.1742 ------------------------------------------------------------------------------ NSTEP = 7308 TIME(PS) = 7.308 TEMP(K) = 1272.08 PRESS = 0.0 Etot = 8.5933 EKtot = 7.5836 EPtot = 1.0097 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1748 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1845 EAMBER (non-restraint) = -0.1748 ------------------------------------------------------------------------------ NSTEP = 7309 TIME(PS) = 7.309 TEMP(K) = 1276.48 PRESS = 0.0 Etot = 8.6151 EKtot = 7.6098 EPtot = 1.0053 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1807 EAMBER (non-restraint) = -0.1754 ------------------------------------------------------------------------------ NSTEP = 7310 TIME(PS) = 7.310 TEMP(K) = 1277.11 PRESS = 0.0 Etot = 8.6145 EKtot = 7.6136 EPtot = 1.0009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1759 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1769 EAMBER (non-restraint) = -0.1759 ------------------------------------------------------------------------------ NSTEP = 7311 TIME(PS) = 7.311 TEMP(K) = 1252.95 PRESS = 0.0 Etot = 8.4660 EKtot = 7.4696 EPtot = 0.9965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1765 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1730 EAMBER (non-restraint) = -0.1765 ------------------------------------------------------------------------------ NSTEP = 7312 TIME(PS) = 7.312 TEMP(K) = 1231.79 PRESS = 0.0 Etot = 8.3352 EKtot = 7.3434 EPtot = 0.9918 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1771 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1689 EAMBER (non-restraint) = -0.1771 ------------------------------------------------------------------------------ NSTEP = 7313 TIME(PS) = 7.313 TEMP(K) = 1211.39 PRESS = 0.0 Etot = 8.2091 EKtot = 7.2218 EPtot = 0.9874 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1777 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1650 EAMBER (non-restraint) = -0.1777 ------------------------------------------------------------------------------ NSTEP = 7314 TIME(PS) = 7.314 TEMP(K) = 1186.10 PRESS = 0.0 Etot = 8.0540 EKtot = 7.0711 EPtot = 0.9830 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1783 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1612 EAMBER (non-restraint) = -0.1783 ------------------------------------------------------------------------------ NSTEP = 7315 TIME(PS) = 7.315 TEMP(K) = 1169.73 PRESS = 0.0 Etot = 7.9520 EKtot = 6.9734 EPtot = 0.9786 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1788 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1574 EAMBER (non-restraint) = -0.1788 ------------------------------------------------------------------------------ NSTEP = 7316 TIME(PS) = 7.316 TEMP(K) = 1170.99 PRESS = 0.0 Etot = 7.9551 EKtot = 6.9809 EPtot = 0.9742 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1536 EAMBER (non-restraint) = -0.1794 ------------------------------------------------------------------------------ NSTEP = 7317 TIME(PS) = 7.317 TEMP(K) = 1165.32 PRESS = 0.0 Etot = 7.9170 EKtot = 6.9472 EPtot = 0.9698 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1799 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1498 EAMBER (non-restraint) = -0.1799 ------------------------------------------------------------------------------ NSTEP = 7318 TIME(PS) = 7.318 TEMP(K) = 1132.11 PRESS = 0.0 Etot = 7.7149 EKtot = 6.7491 EPtot = 0.9657 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1805 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1462 EAMBER (non-restraint) = -0.1805 ------------------------------------------------------------------------------ NSTEP = 7319 TIME(PS) = 7.319 TEMP(K) = 1108.64 PRESS = 0.0 Etot = 7.5709 EKtot = 6.6092 EPtot = 0.9616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1427 EAMBER (non-restraint) = -0.1811 ------------------------------------------------------------------------------ NSTEP = 7320 TIME(PS) = 7.320 TEMP(K) = 1113.75 PRESS = 0.0 Etot = 7.5972 EKtot = 6.6397 EPtot = 0.9575 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1391 EAMBER (non-restraint) = -0.1816 ------------------------------------------------------------------------------ NSTEP = 7321 TIME(PS) = 7.321 TEMP(K) = 1116.95 PRESS = 0.0 Etot = 7.6122 EKtot = 6.6588 EPtot = 0.9534 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1821 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1356 EAMBER (non-restraint) = -0.1821 ------------------------------------------------------------------------------ NSTEP = 7322 TIME(PS) = 7.322 TEMP(K) = 1112.88 PRESS = 0.0 Etot = 7.5838 EKtot = 6.6345 EPtot = 0.9493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1827 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1320 EAMBER (non-restraint) = -0.1827 ------------------------------------------------------------------------------ NSTEP = 7323 TIME(PS) = 7.323 TEMP(K) = 1099.72 PRESS = 0.0 Etot = 7.5013 EKtot = 6.5561 EPtot = 0.9453 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1832 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1284 EAMBER (non-restraint) = -0.1832 ------------------------------------------------------------------------------ NSTEP = 7324 TIME(PS) = 7.324 TEMP(K) = 1113.81 PRESS = 0.0 Etot = 7.5814 EKtot = 6.6401 EPtot = 0.9413 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1837 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1250 EAMBER (non-restraint) = -0.1837 ------------------------------------------------------------------------------ NSTEP = 7325 TIME(PS) = 7.325 TEMP(K) = 1134.19 PRESS = 0.0 Etot = 7.6989 EKtot = 6.7615 EPtot = 0.9373 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1842 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1215 EAMBER (non-restraint) = -0.1842 ------------------------------------------------------------------------------ NSTEP = 7326 TIME(PS) = 7.326 TEMP(K) = 1120.63 PRESS = 0.0 Etot = 7.6141 EKtot = 6.6807 EPtot = 0.9334 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1847 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1181 EAMBER (non-restraint) = -0.1847 ------------------------------------------------------------------------------ NSTEP = 7327 TIME(PS) = 7.327 TEMP(K) = 1105.07 PRESS = 0.0 Etot = 7.5175 EKtot = 6.5880 EPtot = 0.9296 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1853 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1148 EAMBER (non-restraint) = -0.1853 ------------------------------------------------------------------------------ NSTEP = 7328 TIME(PS) = 7.328 TEMP(K) = 1107.35 PRESS = 0.0 Etot = 7.5272 EKtot = 6.6016 EPtot = 0.9256 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1858 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1114 EAMBER (non-restraint) = -0.1858 ------------------------------------------------------------------------------ NSTEP = 7329 TIME(PS) = 7.329 TEMP(K) = 1121.95 PRESS = 0.0 Etot = 7.6101 EKtot = 6.6886 EPtot = 0.9215 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1862 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1078 EAMBER (non-restraint) = -0.1862 ------------------------------------------------------------------------------ NSTEP = 7330 TIME(PS) = 7.330 TEMP(K) = 1134.08 PRESS = 0.0 Etot = 7.6784 EKtot = 6.7609 EPtot = 0.9176 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1867 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1043 EAMBER (non-restraint) = -0.1867 ------------------------------------------------------------------------------ NSTEP = 7331 TIME(PS) = 7.331 TEMP(K) = 1142.54 PRESS = 0.0 Etot = 7.7248 EKtot = 6.8113 EPtot = 0.9135 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1872 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1007 EAMBER (non-restraint) = -0.1872 ------------------------------------------------------------------------------ NSTEP = 7332 TIME(PS) = 7.332 TEMP(K) = 1142.43 PRESS = 0.0 Etot = 7.7201 EKtot = 6.8107 EPtot = 0.9094 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1877 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0971 EAMBER (non-restraint) = -0.1877 ------------------------------------------------------------------------------ NSTEP = 7333 TIME(PS) = 7.333 TEMP(K) = 1108.95 PRESS = 0.0 Etot = 7.5164 EKtot = 6.6111 EPtot = 0.9053 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1881 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0935 EAMBER (non-restraint) = -0.1881 ------------------------------------------------------------------------------ NSTEP = 7334 TIME(PS) = 7.334 TEMP(K) = 1082.78 PRESS = 0.0 Etot = 7.3564 EKtot = 6.4551 EPtot = 0.9014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1886 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0900 EAMBER (non-restraint) = -0.1886 ------------------------------------------------------------------------------ NSTEP = 7335 TIME(PS) = 7.335 TEMP(K) = 1097.70 PRESS = 0.0 Etot = 7.4414 EKtot = 6.5440 EPtot = 0.8975 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1890 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0865 EAMBER (non-restraint) = -0.1890 ------------------------------------------------------------------------------ NSTEP = 7336 TIME(PS) = 7.336 TEMP(K) = 1121.83 PRESS = 0.0 Etot = 7.5815 EKtot = 6.6879 EPtot = 0.8936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1895 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0831 EAMBER (non-restraint) = -0.1895 ------------------------------------------------------------------------------ NSTEP = 7337 TIME(PS) = 7.337 TEMP(K) = 1149.20 PRESS = 0.0 Etot = 7.7409 EKtot = 6.8511 EPtot = 0.8898 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1899 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0797 EAMBER (non-restraint) = -0.1899 ------------------------------------------------------------------------------ NSTEP = 7338 TIME(PS) = 7.338 TEMP(K) = 1149.41 PRESS = 0.0 Etot = 7.7384 EKtot = 6.8523 EPtot = 0.8861 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1904 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0764 EAMBER (non-restraint) = -0.1904 ------------------------------------------------------------------------------ NSTEP = 7339 TIME(PS) = 7.339 TEMP(K) = 1130.97 PRESS = 0.0 Etot = 7.6246 EKtot = 6.7424 EPtot = 0.8822 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1909 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0731 EAMBER (non-restraint) = -0.1909 ------------------------------------------------------------------------------ NSTEP = 7340 TIME(PS) = 7.340 TEMP(K) = 1123.80 PRESS = 0.0 Etot = 7.5781 EKtot = 6.6996 EPtot = 0.8785 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1913 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0698 EAMBER (non-restraint) = -0.1913 ------------------------------------------------------------------------------ NSTEP = 7341 TIME(PS) = 7.341 TEMP(K) = 1127.69 PRESS = 0.0 Etot = 7.5976 EKtot = 6.7228 EPtot = 0.8747 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1918 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0665 EAMBER (non-restraint) = -0.1918 ------------------------------------------------------------------------------ NSTEP = 7342 TIME(PS) = 7.342 TEMP(K) = 1121.09 PRESS = 0.0 Etot = 7.5544 EKtot = 6.6835 EPtot = 0.8709 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1922 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0631 EAMBER (non-restraint) = -0.1922 ------------------------------------------------------------------------------ NSTEP = 7343 TIME(PS) = 7.343 TEMP(K) = 1107.27 PRESS = 0.0 Etot = 7.4682 EKtot = 6.6011 EPtot = 0.8671 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1927 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0598 EAMBER (non-restraint) = -0.1927 ------------------------------------------------------------------------------ NSTEP = 7344 TIME(PS) = 7.344 TEMP(K) = 1108.16 PRESS = 0.0 Etot = 7.4695 EKtot = 6.6064 EPtot = 0.8632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0563 EAMBER (non-restraint) = -0.1931 ------------------------------------------------------------------------------ NSTEP = 7345 TIME(PS) = 7.345 TEMP(K) = 1117.12 PRESS = 0.0 Etot = 7.5189 EKtot = 6.6598 EPtot = 0.8591 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1936 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0526 EAMBER (non-restraint) = -0.1936 ------------------------------------------------------------------------------ NSTEP = 7346 TIME(PS) = 7.346 TEMP(K) = 1136.88 PRESS = 0.0 Etot = 7.6325 EKtot = 6.7776 EPtot = 0.8549 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1940 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0489 EAMBER (non-restraint) = -0.1940 ------------------------------------------------------------------------------ NSTEP = 7347 TIME(PS) = 7.347 TEMP(K) = 1173.71 PRESS = 0.0 Etot = 7.8477 EKtot = 6.9972 EPtot = 0.8505 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1945 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0450 EAMBER (non-restraint) = -0.1945 ------------------------------------------------------------------------------ NSTEP = 7348 TIME(PS) = 7.348 TEMP(K) = 1190.88 PRESS = 0.0 Etot = 7.9459 EKtot = 7.0995 EPtot = 0.8463 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1950 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0413 EAMBER (non-restraint) = -0.1950 ------------------------------------------------------------------------------ NSTEP = 7349 TIME(PS) = 7.349 TEMP(K) = 1201.79 PRESS = 0.0 Etot = 8.0068 EKtot = 7.1645 EPtot = 0.8423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1955 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0378 EAMBER (non-restraint) = -0.1955 ------------------------------------------------------------------------------ NSTEP = 7350 TIME(PS) = 7.350 TEMP(K) = 1241.09 PRESS = 0.0 Etot = 8.2368 EKtot = 7.3988 EPtot = 0.8379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1960 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0340 EAMBER (non-restraint) = -0.1960 ------------------------------------------------------------------------------ NSTEP = 7351 TIME(PS) = 7.351 TEMP(K) = 1300.68 PRESS = 0.0 Etot = 8.5878 EKtot = 7.7541 EPtot = 0.8337 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1965 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0302 EAMBER (non-restraint) = -0.1965 ------------------------------------------------------------------------------ NSTEP = 7352 TIME(PS) = 7.352 TEMP(K) = 1367.57 PRESS = 0.0 Etot = 8.9819 EKtot = 8.1529 EPtot = 0.8291 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0262 EAMBER (non-restraint) = -0.1971 ------------------------------------------------------------------------------ NSTEP = 7353 TIME(PS) = 7.353 TEMP(K) = 1381.71 PRESS = 0.0 Etot = 9.0616 EKtot = 8.2371 EPtot = 0.8245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1976 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0221 EAMBER (non-restraint) = -0.1976 ------------------------------------------------------------------------------ NSTEP = 7354 TIME(PS) = 7.354 TEMP(K) = 1368.16 PRESS = 0.0 Etot = 8.9763 EKtot = 8.1564 EPtot = 0.8199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1982 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0181 EAMBER (non-restraint) = -0.1982 ------------------------------------------------------------------------------ NSTEP = 7355 TIME(PS) = 7.355 TEMP(K) = 1374.00 PRESS = 0.0 Etot = 9.0067 EKtot = 8.1912 EPtot = 0.8154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0141 EAMBER (non-restraint) = -0.1987 ------------------------------------------------------------------------------ NSTEP = 7356 TIME(PS) = 7.356 TEMP(K) = 1362.80 PRESS = 0.0 Etot = 8.9353 EKtot = 8.1244 EPtot = 0.8108 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0100 EAMBER (non-restraint) = -0.1992 ------------------------------------------------------------------------------ NSTEP = 7357 TIME(PS) = 7.357 TEMP(K) = 1319.30 PRESS = 0.0 Etot = 8.6713 EKtot = 7.8651 EPtot = 0.8062 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0060 EAMBER (non-restraint) = -0.1997 ------------------------------------------------------------------------------ NSTEP = 7358 TIME(PS) = 7.358 TEMP(K) = 1283.75 PRESS = 0.0 Etot = 8.4550 EKtot = 7.6532 EPtot = 0.8018 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2002 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0020 EAMBER (non-restraint) = -0.2002 ------------------------------------------------------------------------------ NSTEP = 7359 TIME(PS) = 7.359 TEMP(K) = 1285.81 PRESS = 0.0 Etot = 8.4627 EKtot = 7.6654 EPtot = 0.7973 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2007 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9980 EAMBER (non-restraint) = -0.2007 ------------------------------------------------------------------------------ NSTEP = 7360 TIME(PS) = 7.360 TEMP(K) = 1300.81 PRESS = 0.0 Etot = 8.5477 EKtot = 7.7549 EPtot = 0.7928 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2012 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9941 EAMBER (non-restraint) = -0.2012 ------------------------------------------------------------------------------ NSTEP = 7361 TIME(PS) = 7.361 TEMP(K) = 1287.79 PRESS = 0.0 Etot = 8.4658 EKtot = 7.6773 EPtot = 0.7885 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2018 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9903 EAMBER (non-restraint) = -0.2018 ------------------------------------------------------------------------------ NSTEP = 7362 TIME(PS) = 7.362 TEMP(K) = 1267.50 PRESS = 0.0 Etot = 8.3403 EKtot = 7.5563 EPtot = 0.7841 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2023 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9864 EAMBER (non-restraint) = -0.2023 ------------------------------------------------------------------------------ NSTEP = 7363 TIME(PS) = 7.363 TEMP(K) = 1273.39 PRESS = 0.0 Etot = 8.3711 EKtot = 7.5914 EPtot = 0.7797 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2028 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9826 EAMBER (non-restraint) = -0.2028 ------------------------------------------------------------------------------ NSTEP = 7364 TIME(PS) = 7.364 TEMP(K) = 1292.23 PRESS = 0.0 Etot = 8.4792 EKtot = 7.7037 EPtot = 0.7755 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2034 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9789 EAMBER (non-restraint) = -0.2034 ------------------------------------------------------------------------------ NSTEP = 7365 TIME(PS) = 7.365 TEMP(K) = 1311.98 PRESS = 0.0 Etot = 8.5928 EKtot = 7.8215 EPtot = 0.7713 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2039 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9753 EAMBER (non-restraint) = -0.2039 ------------------------------------------------------------------------------ NSTEP = 7366 TIME(PS) = 7.366 TEMP(K) = 1320.77 PRESS = 0.0 Etot = 8.6410 EKtot = 7.8738 EPtot = 0.7671 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2045 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9716 EAMBER (non-restraint) = -0.2045 ------------------------------------------------------------------------------ NSTEP = 7367 TIME(PS) = 7.367 TEMP(K) = 1330.87 PRESS = 0.0 Etot = 8.6970 EKtot = 7.9341 EPtot = 0.7629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2051 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9680 EAMBER (non-restraint) = -0.2051 ------------------------------------------------------------------------------ NSTEP = 7368 TIME(PS) = 7.368 TEMP(K) = 1328.92 PRESS = 0.0 Etot = 8.6810 EKtot = 7.9225 EPtot = 0.7586 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2057 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9642 EAMBER (non-restraint) = -0.2057 ------------------------------------------------------------------------------ NSTEP = 7369 TIME(PS) = 7.369 TEMP(K) = 1309.50 PRESS = 0.0 Etot = 8.5612 EKtot = 7.8067 EPtot = 0.7545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9607 EAMBER (non-restraint) = -0.2062 ------------------------------------------------------------------------------ NSTEP = 7370 TIME(PS) = 7.370 TEMP(K) = 1321.65 PRESS = 0.0 Etot = 8.6298 EKtot = 7.8791 EPtot = 0.7506 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9574 EAMBER (non-restraint) = -0.2068 ------------------------------------------------------------------------------ NSTEP = 7371 TIME(PS) = 7.371 TEMP(K) = 1381.90 PRESS = 0.0 Etot = 8.9852 EKtot = 8.2383 EPtot = 0.7469 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9542 EAMBER (non-restraint) = -0.2073 ------------------------------------------------------------------------------ NSTEP = 7372 TIME(PS) = 7.372 TEMP(K) = 1407.84 PRESS = 0.0 Etot = 9.1360 EKtot = 8.3929 EPtot = 0.7431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9510 EAMBER (non-restraint) = -0.2079 ------------------------------------------------------------------------------ NSTEP = 7373 TIME(PS) = 7.373 TEMP(K) = 1360.33 PRESS = 0.0 Etot = 8.8491 EKtot = 8.1097 EPtot = 0.7394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9479 EAMBER (non-restraint) = -0.2085 ------------------------------------------------------------------------------ NSTEP = 7374 TIME(PS) = 7.374 TEMP(K) = 1315.85 PRESS = 0.0 Etot = 8.5805 EKtot = 7.8445 EPtot = 0.7360 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2090 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9449 EAMBER (non-restraint) = -0.2090 ------------------------------------------------------------------------------ NSTEP = 7375 TIME(PS) = 7.375 TEMP(K) = 1299.38 PRESS = 0.0 Etot = 8.4791 EKtot = 7.7464 EPtot = 0.7327 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2095 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9422 EAMBER (non-restraint) = -0.2095 ------------------------------------------------------------------------------ NSTEP = 7376 TIME(PS) = 7.376 TEMP(K) = 1308.16 PRESS = 0.0 Etot = 8.5283 EKtot = 7.7987 EPtot = 0.7296 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2101 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9396 EAMBER (non-restraint) = -0.2101 ------------------------------------------------------------------------------ NSTEP = 7377 TIME(PS) = 7.377 TEMP(K) = 1310.62 PRESS = 0.0 Etot = 8.5397 EKtot = 7.8134 EPtot = 0.7263 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2106 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9369 EAMBER (non-restraint) = -0.2106 ------------------------------------------------------------------------------ NSTEP = 7378 TIME(PS) = 7.378 TEMP(K) = 1291.62 PRESS = 0.0 Etot = 8.4233 EKtot = 7.7001 EPtot = 0.7232 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2112 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9343 EAMBER (non-restraint) = -0.2112 ------------------------------------------------------------------------------ NSTEP = 7379 TIME(PS) = 7.379 TEMP(K) = 1292.42 PRESS = 0.0 Etot = 8.4251 EKtot = 7.7049 EPtot = 0.7202 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2117 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9320 EAMBER (non-restraint) = -0.2117 ------------------------------------------------------------------------------ NSTEP = 7380 TIME(PS) = 7.380 TEMP(K) = 1315.17 PRESS = 0.0 Etot = 8.5577 EKtot = 7.8405 EPtot = 0.7173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2123 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9296 EAMBER (non-restraint) = -0.2123 ------------------------------------------------------------------------------ NSTEP = 7381 TIME(PS) = 7.381 TEMP(K) = 1355.97 PRESS = 0.0 Etot = 8.7981 EKtot = 8.0837 EPtot = 0.7144 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2129 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9273 EAMBER (non-restraint) = -0.2129 ------------------------------------------------------------------------------ NSTEP = 7382 TIME(PS) = 7.382 TEMP(K) = 1367.48 PRESS = 0.0 Etot = 8.8639 EKtot = 8.1523 EPtot = 0.7116 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2136 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9251 EAMBER (non-restraint) = -0.2136 ------------------------------------------------------------------------------ NSTEP = 7383 TIME(PS) = 7.383 TEMP(K) = 1356.71 PRESS = 0.0 Etot = 8.7970 EKtot = 8.0881 EPtot = 0.7089 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2142 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9231 EAMBER (non-restraint) = -0.2142 ------------------------------------------------------------------------------ NSTEP = 7384 TIME(PS) = 7.384 TEMP(K) = 1357.77 PRESS = 0.0 Etot = 8.8008 EKtot = 8.0945 EPtot = 0.7063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2149 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9212 EAMBER (non-restraint) = -0.2149 ------------------------------------------------------------------------------ NSTEP = 7385 TIME(PS) = 7.385 TEMP(K) = 1358.65 PRESS = 0.0 Etot = 8.8037 EKtot = 8.0997 EPtot = 0.7040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2155 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9195 EAMBER (non-restraint) = -0.2155 ------------------------------------------------------------------------------ NSTEP = 7386 TIME(PS) = 7.386 TEMP(K) = 1378.65 PRESS = 0.0 Etot = 8.9205 EKtot = 8.2189 EPtot = 0.7016 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2162 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9178 EAMBER (non-restraint) = -0.2162 ------------------------------------------------------------------------------ NSTEP = 7387 TIME(PS) = 7.387 TEMP(K) = 1401.90 PRESS = 0.0 Etot = 9.0567 EKtot = 8.3575 EPtot = 0.6992 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2169 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9161 EAMBER (non-restraint) = -0.2169 ------------------------------------------------------------------------------ NSTEP = 7388 TIME(PS) = 7.388 TEMP(K) = 1439.24 PRESS = 0.0 Etot = 9.2769 EKtot = 8.5802 EPtot = 0.6967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2176 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9144 EAMBER (non-restraint) = -0.2176 ------------------------------------------------------------------------------ NSTEP = 7389 TIME(PS) = 7.389 TEMP(K) = 1451.01 PRESS = 0.0 Etot = 9.3446 EKtot = 8.6503 EPtot = 0.6943 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2184 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9127 EAMBER (non-restraint) = -0.2184 ------------------------------------------------------------------------------ NSTEP = 7390 TIME(PS) = 7.390 TEMP(K) = 1449.58 PRESS = 0.0 Etot = 9.3338 EKtot = 8.6418 EPtot = 0.6920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2191 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9111 EAMBER (non-restraint) = -0.2191 ------------------------------------------------------------------------------ NSTEP = 7391 TIME(PS) = 7.391 TEMP(K) = 1471.31 PRESS = 0.0 Etot = 9.4611 EKtot = 8.7713 EPtot = 0.6898 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2198 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9096 EAMBER (non-restraint) = -0.2198 ------------------------------------------------------------------------------ NSTEP = 7392 TIME(PS) = 7.392 TEMP(K) = 1479.23 PRESS = 0.0 Etot = 9.5061 EKtot = 8.8185 EPtot = 0.6876 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2206 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9082 EAMBER (non-restraint) = -0.2206 ------------------------------------------------------------------------------ NSTEP = 7393 TIME(PS) = 7.393 TEMP(K) = 1492.51 PRESS = 0.0 Etot = 9.5832 EKtot = 8.8977 EPtot = 0.6855 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2214 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9069 EAMBER (non-restraint) = -0.2214 ------------------------------------------------------------------------------ NSTEP = 7394 TIME(PS) = 7.394 TEMP(K) = 1521.11 PRESS = 0.0 Etot = 9.7514 EKtot = 9.0682 EPtot = 0.6832 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9054 EAMBER (non-restraint) = -0.2222 ------------------------------------------------------------------------------ NSTEP = 7395 TIME(PS) = 7.395 TEMP(K) = 1538.03 PRESS = 0.0 Etot = 9.8499 EKtot = 9.1691 EPtot = 0.6808 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2230 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9039 EAMBER (non-restraint) = -0.2230 ------------------------------------------------------------------------------ NSTEP = 7396 TIME(PS) = 7.396 TEMP(K) = 1545.75 PRESS = 0.0 Etot = 9.8936 EKtot = 9.2151 EPtot = 0.6785 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9024 EAMBER (non-restraint) = -0.2239 ------------------------------------------------------------------------------ NSTEP = 7397 TIME(PS) = 7.397 TEMP(K) = 1557.86 PRESS = 0.0 Etot = 9.9636 EKtot = 9.2873 EPtot = 0.6763 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9010 EAMBER (non-restraint) = -0.2247 ------------------------------------------------------------------------------ NSTEP = 7398 TIME(PS) = 7.398 TEMP(K) = 1561.95 PRESS = 0.0 Etot = 9.9858 EKtot = 9.3117 EPtot = 0.6741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2255 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8996 EAMBER (non-restraint) = -0.2255 ------------------------------------------------------------------------------ NSTEP = 7399 TIME(PS) = 7.399 TEMP(K) = 1565.90 PRESS = 0.0 Etot = 10.0071 EKtot = 9.3352 EPtot = 0.6719 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2264 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8983 EAMBER (non-restraint) = -0.2264 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 7.400 TEMP(K) = 1580.21 PRESS = 0.0 Etot = 10.0903 EKtot = 9.4206 EPtot = 0.6698 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8970 EAMBER (non-restraint) = -0.2273 ------------------------------------------------------------------------------ NSTEP = 7401 TIME(PS) = 7.401 TEMP(K) = 1561.33 PRESS = 0.0 Etot = 9.9755 EKtot = 9.3080 EPtot = 0.6675 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8957 EAMBER (non-restraint) = -0.2281 ------------------------------------------------------------------------------ NSTEP = 7402 TIME(PS) = 7.402 TEMP(K) = 1558.05 PRESS = 0.0 Etot = 9.9538 EKtot = 9.2885 EPtot = 0.6654 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8944 EAMBER (non-restraint) = -0.2290 ------------------------------------------------------------------------------ NSTEP = 7403 TIME(PS) = 7.403 TEMP(K) = 1606.66 PRESS = 0.0 Etot = 10.2415 EKtot = 9.5782 EPtot = 0.6632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8931 EAMBER (non-restraint) = -0.2299 ------------------------------------------------------------------------------ NSTEP = 7404 TIME(PS) = 7.404 TEMP(K) = 1654.37 PRESS = 0.0 Etot = 10.5239 EKtot = 9.8626 EPtot = 0.6612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2308 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8920 EAMBER (non-restraint) = -0.2308 ------------------------------------------------------------------------------ NSTEP = 7405 TIME(PS) = 7.405 TEMP(K) = 1657.26 PRESS = 0.0 Etot = 10.5390 EKtot = 9.8799 EPtot = 0.6591 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8908 EAMBER (non-restraint) = -0.2316 ------------------------------------------------------------------------------ NSTEP = 7406 TIME(PS) = 7.406 TEMP(K) = 1616.13 PRESS = 0.0 Etot = 10.2918 EKtot = 9.6347 EPtot = 0.6571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2325 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8897 EAMBER (non-restraint) = -0.2325 ------------------------------------------------------------------------------ NSTEP = 7407 TIME(PS) = 7.407 TEMP(K) = 1597.78 PRESS = 0.0 Etot = 10.1805 EKtot = 9.5253 EPtot = 0.6552 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2334 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8886 EAMBER (non-restraint) = -0.2334 ------------------------------------------------------------------------------ NSTEP = 7408 TIME(PS) = 7.408 TEMP(K) = 1598.81 PRESS = 0.0 Etot = 10.1847 EKtot = 9.5314 EPtot = 0.6532 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2343 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8875 EAMBER (non-restraint) = -0.2343 ------------------------------------------------------------------------------ NSTEP = 7409 TIME(PS) = 7.409 TEMP(K) = 1608.72 PRESS = 0.0 Etot = 10.2417 EKtot = 9.5905 EPtot = 0.6512 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8864 EAMBER (non-restraint) = -0.2351 ------------------------------------------------------------------------------ NSTEP = 7410 TIME(PS) = 7.410 TEMP(K) = 1612.02 PRESS = 0.0 Etot = 10.2595 EKtot = 9.6102 EPtot = 0.6493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8853 EAMBER (non-restraint) = -0.2360 ------------------------------------------------------------------------------ NSTEP = 7411 TIME(PS) = 7.411 TEMP(K) = 1599.01 PRESS = 0.0 Etot = 10.1800 EKtot = 9.5326 EPtot = 0.6474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8842 EAMBER (non-restraint) = -0.2368 ------------------------------------------------------------------------------ NSTEP = 7412 TIME(PS) = 7.412 TEMP(K) = 1601.46 PRESS = 0.0 Etot = 10.1929 EKtot = 9.5472 EPtot = 0.6457 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8833 EAMBER (non-restraint) = -0.2377 ------------------------------------------------------------------------------ NSTEP = 7413 TIME(PS) = 7.413 TEMP(K) = 1615.98 PRESS = 0.0 Etot = 10.2777 EKtot = 9.6338 EPtot = 0.6439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2385 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8824 EAMBER (non-restraint) = -0.2385 ------------------------------------------------------------------------------ NSTEP = 7414 TIME(PS) = 7.414 TEMP(K) = 1607.62 PRESS = 0.0 Etot = 10.2261 EKtot = 9.5839 EPtot = 0.6421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8816 EAMBER (non-restraint) = -0.2394 ------------------------------------------------------------------------------ NSTEP = 7415 TIME(PS) = 7.415 TEMP(K) = 1563.56 PRESS = 0.0 Etot = 9.9617 EKtot = 9.3213 EPtot = 0.6404 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8807 EAMBER (non-restraint) = -0.2403 ------------------------------------------------------------------------------ NSTEP = 7416 TIME(PS) = 7.416 TEMP(K) = 1553.73 PRESS = 0.0 Etot = 9.9016 EKtot = 9.2627 EPtot = 0.6389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8800 EAMBER (non-restraint) = -0.2411 ------------------------------------------------------------------------------ NSTEP = 7417 TIME(PS) = 7.417 TEMP(K) = 1569.99 PRESS = 0.0 Etot = 9.9969 EKtot = 9.3596 EPtot = 0.6373 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2421 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8794 EAMBER (non-restraint) = -0.2421 ------------------------------------------------------------------------------ NSTEP = 7418 TIME(PS) = 7.418 TEMP(K) = 1586.83 PRESS = 0.0 Etot = 10.0957 EKtot = 9.4600 EPtot = 0.6357 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2430 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8787 EAMBER (non-restraint) = -0.2430 ------------------------------------------------------------------------------ NSTEP = 7419 TIME(PS) = 7.419 TEMP(K) = 1591.18 PRESS = 0.0 Etot = 10.1200 EKtot = 9.4859 EPtot = 0.6341 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8780 EAMBER (non-restraint) = -0.2439 ------------------------------------------------------------------------------ NSTEP = 7420 TIME(PS) = 7.420 TEMP(K) = 1571.73 PRESS = 0.0 Etot = 10.0025 EKtot = 9.3700 EPtot = 0.6325 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8773 EAMBER (non-restraint) = -0.2448 ------------------------------------------------------------------------------ NSTEP = 7421 TIME(PS) = 7.421 TEMP(K) = 1580.38 PRESS = 0.0 Etot = 10.0524 EKtot = 9.4215 EPtot = 0.6309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2456 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8766 EAMBER (non-restraint) = -0.2456 ------------------------------------------------------------------------------ NSTEP = 7422 TIME(PS) = 7.422 TEMP(K) = 1595.82 PRESS = 0.0 Etot = 10.1428 EKtot = 9.5136 EPtot = 0.6291 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2465 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8756 EAMBER (non-restraint) = -0.2465 ------------------------------------------------------------------------------ NSTEP = 7423 TIME(PS) = 7.423 TEMP(K) = 1578.32 PRESS = 0.0 Etot = 10.0366 EKtot = 9.4093 EPtot = 0.6274 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2474 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8747 EAMBER (non-restraint) = -0.2474 ------------------------------------------------------------------------------ NSTEP = 7424 TIME(PS) = 7.424 TEMP(K) = 1555.88 PRESS = 0.0 Etot = 9.9009 EKtot = 9.2755 EPtot = 0.6254 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2482 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8736 EAMBER (non-restraint) = -0.2482 ------------------------------------------------------------------------------ NSTEP = 7425 TIME(PS) = 7.425 TEMP(K) = 1536.08 PRESS = 0.0 Etot = 9.7810 EKtot = 9.1575 EPtot = 0.6236 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8726 EAMBER (non-restraint) = -0.2491 ------------------------------------------------------------------------------ NSTEP = 7426 TIME(PS) = 7.426 TEMP(K) = 1507.16 PRESS = 0.0 Etot = 9.6070 EKtot = 8.9851 EPtot = 0.6219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2499 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8719 EAMBER (non-restraint) = -0.2499 ------------------------------------------------------------------------------ NSTEP = 7427 TIME(PS) = 7.427 TEMP(K) = 1512.47 PRESS = 0.0 Etot = 9.6370 EKtot = 9.0167 EPtot = 0.6202 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2508 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8710 EAMBER (non-restraint) = -0.2508 ------------------------------------------------------------------------------ NSTEP = 7428 TIME(PS) = 7.428 TEMP(K) = 1535.07 PRESS = 0.0 Etot = 9.7700 EKtot = 9.1514 EPtot = 0.6186 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2516 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8702 EAMBER (non-restraint) = -0.2516 ------------------------------------------------------------------------------ NSTEP = 7429 TIME(PS) = 7.429 TEMP(K) = 1546.48 PRESS = 0.0 Etot = 9.8364 EKtot = 9.2195 EPtot = 0.6169 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2525 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8693 EAMBER (non-restraint) = -0.2525 ------------------------------------------------------------------------------ NSTEP = 7430 TIME(PS) = 7.430 TEMP(K) = 1545.22 PRESS = 0.0 Etot = 9.8272 EKtot = 9.2119 EPtot = 0.6152 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2533 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8685 EAMBER (non-restraint) = -0.2533 ------------------------------------------------------------------------------ NSTEP = 7431 TIME(PS) = 7.431 TEMP(K) = 1546.19 PRESS = 0.0 Etot = 9.8314 EKtot = 9.2177 EPtot = 0.6137 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2542 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8678 EAMBER (non-restraint) = -0.2542 ------------------------------------------------------------------------------ NSTEP = 7432 TIME(PS) = 7.432 TEMP(K) = 1544.38 PRESS = 0.0 Etot = 9.8190 EKtot = 9.2069 EPtot = 0.6121 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2550 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8672 EAMBER (non-restraint) = -0.2550 ------------------------------------------------------------------------------ NSTEP = 7433 TIME(PS) = 7.433 TEMP(K) = 1520.42 PRESS = 0.0 Etot = 9.6748 EKtot = 9.0641 EPtot = 0.6106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2559 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8666 EAMBER (non-restraint) = -0.2559 ------------------------------------------------------------------------------ NSTEP = 7434 TIME(PS) = 7.434 TEMP(K) = 1514.28 PRESS = 0.0 Etot = 9.6367 EKtot = 9.0275 EPtot = 0.6092 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2569 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8660 EAMBER (non-restraint) = -0.2569 ------------------------------------------------------------------------------ NSTEP = 7435 TIME(PS) = 7.435 TEMP(K) = 1517.04 PRESS = 0.0 Etot = 9.6517 EKtot = 9.0440 EPtot = 0.6077 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2578 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8655 EAMBER (non-restraint) = -0.2578 ------------------------------------------------------------------------------ NSTEP = 7436 TIME(PS) = 7.436 TEMP(K) = 1531.16 PRESS = 0.0 Etot = 9.7344 EKtot = 9.1281 EPtot = 0.6063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2587 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8650 EAMBER (non-restraint) = -0.2587 ------------------------------------------------------------------------------ NSTEP = 7437 TIME(PS) = 7.437 TEMP(K) = 1525.63 PRESS = 0.0 Etot = 9.7001 EKtot = 9.0952 EPtot = 0.6050 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2597 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8646 EAMBER (non-restraint) = -0.2597 ------------------------------------------------------------------------------ NSTEP = 7438 TIME(PS) = 7.438 TEMP(K) = 1501.81 PRESS = 0.0 Etot = 9.5568 EKtot = 8.9532 EPtot = 0.6036 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2606 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8642 EAMBER (non-restraint) = -0.2606 ------------------------------------------------------------------------------ NSTEP = 7439 TIME(PS) = 7.439 TEMP(K) = 1506.40 PRESS = 0.0 Etot = 9.5826 EKtot = 8.9805 EPtot = 0.6021 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2615 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8636 EAMBER (non-restraint) = -0.2615 ------------------------------------------------------------------------------ NSTEP = 7440 TIME(PS) = 7.440 TEMP(K) = 1502.91 PRESS = 0.0 Etot = 9.5602 EKtot = 8.9597 EPtot = 0.6004 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2624 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8628 EAMBER (non-restraint) = -0.2624 ------------------------------------------------------------------------------ NSTEP = 7441 TIME(PS) = 7.441 TEMP(K) = 1503.40 PRESS = 0.0 Etot = 9.5615 EKtot = 8.9627 EPtot = 0.5988 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2632 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8620 EAMBER (non-restraint) = -0.2632 ------------------------------------------------------------------------------ NSTEP = 7442 TIME(PS) = 7.442 TEMP(K) = 1536.31 PRESS = 0.0 Etot = 9.7561 EKtot = 9.1589 EPtot = 0.5972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2641 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8613 EAMBER (non-restraint) = -0.2641 ------------------------------------------------------------------------------ NSTEP = 7443 TIME(PS) = 7.443 TEMP(K) = 1561.54 PRESS = 0.0 Etot = 9.9049 EKtot = 9.3093 EPtot = 0.5956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2650 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8606 EAMBER (non-restraint) = -0.2650 ------------------------------------------------------------------------------ NSTEP = 7444 TIME(PS) = 7.444 TEMP(K) = 1541.42 PRESS = 0.0 Etot = 9.7836 EKtot = 9.1893 EPtot = 0.5942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2659 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8601 EAMBER (non-restraint) = -0.2659 ------------------------------------------------------------------------------ NSTEP = 7445 TIME(PS) = 7.445 TEMP(K) = 1512.42 PRESS = 0.0 Etot = 9.6093 EKtot = 9.0164 EPtot = 0.5929 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2667 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8596 EAMBER (non-restraint) = -0.2667 ------------------------------------------------------------------------------ NSTEP = 7446 TIME(PS) = 7.446 TEMP(K) = 1490.28 PRESS = 0.0 Etot = 9.4762 EKtot = 8.8844 EPtot = 0.5917 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2676 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8593 EAMBER (non-restraint) = -0.2676 ------------------------------------------------------------------------------ NSTEP = 7447 TIME(PS) = 7.447 TEMP(K) = 1483.80 PRESS = 0.0 Etot = 9.4363 EKtot = 8.8458 EPtot = 0.5906 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2684 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8590 EAMBER (non-restraint) = -0.2684 ------------------------------------------------------------------------------ NSTEP = 7448 TIME(PS) = 7.448 TEMP(K) = 1488.34 PRESS = 0.0 Etot = 9.4622 EKtot = 8.8729 EPtot = 0.5893 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2693 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8586 EAMBER (non-restraint) = -0.2693 ------------------------------------------------------------------------------ NSTEP = 7449 TIME(PS) = 7.449 TEMP(K) = 1494.21 PRESS = 0.0 Etot = 9.4961 EKtot = 8.9079 EPtot = 0.5882 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2701 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8583 EAMBER (non-restraint) = -0.2701 ------------------------------------------------------------------------------ NSTEP = 7450 TIME(PS) = 7.450 TEMP(K) = 1478.21 PRESS = 0.0 Etot = 9.3995 EKtot = 8.8125 EPtot = 0.5870 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2710 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8580 EAMBER (non-restraint) = -0.2710 ------------------------------------------------------------------------------ NSTEP = 7451 TIME(PS) = 7.451 TEMP(K) = 1460.54 PRESS = 0.0 Etot = 9.2931 EKtot = 8.7071 EPtot = 0.5859 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2718 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8578 EAMBER (non-restraint) = -0.2718 ------------------------------------------------------------------------------ NSTEP = 7452 TIME(PS) = 7.452 TEMP(K) = 1472.69 PRESS = 0.0 Etot = 9.3645 EKtot = 8.7795 EPtot = 0.5850 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8576 EAMBER (non-restraint) = -0.2727 ------------------------------------------------------------------------------ NSTEP = 7453 TIME(PS) = 7.453 TEMP(K) = 1472.42 PRESS = 0.0 Etot = 9.3616 EKtot = 8.7779 EPtot = 0.5837 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2736 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8573 EAMBER (non-restraint) = -0.2736 ------------------------------------------------------------------------------ NSTEP = 7454 TIME(PS) = 7.454 TEMP(K) = 1448.42 PRESS = 0.0 Etot = 9.2173 EKtot = 8.6349 EPtot = 0.5824 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2745 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8569 EAMBER (non-restraint) = -0.2745 ------------------------------------------------------------------------------ NSTEP = 7455 TIME(PS) = 7.455 TEMP(K) = 1461.77 PRESS = 0.0 Etot = 9.2958 EKtot = 8.7145 EPtot = 0.5813 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8567 EAMBER (non-restraint) = -0.2754 ------------------------------------------------------------------------------ NSTEP = 7456 TIME(PS) = 7.456 TEMP(K) = 1504.47 PRESS = 0.0 Etot = 9.5492 EKtot = 8.9690 EPtot = 0.5802 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2763 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8565 EAMBER (non-restraint) = -0.2763 ------------------------------------------------------------------------------ NSTEP = 7457 TIME(PS) = 7.457 TEMP(K) = 1530.39 PRESS = 0.0 Etot = 9.7027 EKtot = 9.1235 EPtot = 0.5792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2773 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8565 EAMBER (non-restraint) = -0.2773 ------------------------------------------------------------------------------ NSTEP = 7458 TIME(PS) = 7.458 TEMP(K) = 1523.16 PRESS = 0.0 Etot = 9.6586 EKtot = 9.0804 EPtot = 0.5782 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2783 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8565 EAMBER (non-restraint) = -0.2783 ------------------------------------------------------------------------------ NSTEP = 7459 TIME(PS) = 7.459 TEMP(K) = 1514.11 PRESS = 0.0 Etot = 9.6037 EKtot = 9.0265 EPtot = 0.5772 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8565 EAMBER (non-restraint) = -0.2793 ------------------------------------------------------------------------------ NSTEP = 7460 TIME(PS) = 7.460 TEMP(K) = 1533.07 PRESS = 0.0 Etot = 9.7159 EKtot = 9.1395 EPtot = 0.5763 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2803 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8566 EAMBER (non-restraint) = -0.2803 ------------------------------------------------------------------------------ NSTEP = 7461 TIME(PS) = 7.461 TEMP(K) = 1511.52 PRESS = 0.0 Etot = 9.5863 EKtot = 9.0110 EPtot = 0.5753 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2813 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8566 EAMBER (non-restraint) = -0.2813 ------------------------------------------------------------------------------ NSTEP = 7462 TIME(PS) = 7.462 TEMP(K) = 1527.75 PRESS = 0.0 Etot = 9.6820 EKtot = 9.1078 EPtot = 0.5742 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2823 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8565 EAMBER (non-restraint) = -0.2823 ------------------------------------------------------------------------------ NSTEP = 7463 TIME(PS) = 7.463 TEMP(K) = 1586.01 PRESS = 0.0 Etot = 10.0283 EKtot = 9.4551 EPtot = 0.5732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2833 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8565 EAMBER (non-restraint) = -0.2833 ------------------------------------------------------------------------------ NSTEP = 7464 TIME(PS) = 7.464 TEMP(K) = 1584.01 PRESS = 0.0 Etot = 10.0155 EKtot = 9.4432 EPtot = 0.5723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2844 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8567 EAMBER (non-restraint) = -0.2844 ------------------------------------------------------------------------------ NSTEP = 7465 TIME(PS) = 7.465 TEMP(K) = 1569.68 PRESS = 0.0 Etot = 9.9292 EKtot = 9.3578 EPtot = 0.5714 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2854 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8569 EAMBER (non-restraint) = -0.2854 ------------------------------------------------------------------------------ NSTEP = 7466 TIME(PS) = 7.466 TEMP(K) = 1552.41 PRESS = 0.0 Etot = 9.8253 EKtot = 9.2548 EPtot = 0.5705 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2865 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8569 EAMBER (non-restraint) = -0.2865 ------------------------------------------------------------------------------ NSTEP = 7467 TIME(PS) = 7.467 TEMP(K) = 1536.93 PRESS = 0.0 Etot = 9.7320 EKtot = 9.1625 EPtot = 0.5695 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2875 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8570 EAMBER (non-restraint) = -0.2875 ------------------------------------------------------------------------------ NSTEP = 7468 TIME(PS) = 7.468 TEMP(K) = 1552.80 PRESS = 0.0 Etot = 9.8258 EKtot = 9.2571 EPtot = 0.5687 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2886 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8573 EAMBER (non-restraint) = -0.2886 ------------------------------------------------------------------------------ NSTEP = 7469 TIME(PS) = 7.469 TEMP(K) = 1562.32 PRESS = 0.0 Etot = 9.8818 EKtot = 9.3139 EPtot = 0.5679 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2897 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8576 EAMBER (non-restraint) = -0.2897 ------------------------------------------------------------------------------ NSTEP = 7470 TIME(PS) = 7.470 TEMP(K) = 1561.19 PRESS = 0.0 Etot = 9.8744 EKtot = 9.3071 EPtot = 0.5672 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2909 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8581 EAMBER (non-restraint) = -0.2909 ------------------------------------------------------------------------------ NSTEP = 7471 TIME(PS) = 7.471 TEMP(K) = 1556.98 PRESS = 0.0 Etot = 9.8488 EKtot = 9.2821 EPtot = 0.5667 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2921 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8587 EAMBER (non-restraint) = -0.2921 ------------------------------------------------------------------------------ NSTEP = 7472 TIME(PS) = 7.472 TEMP(K) = 1550.03 PRESS = 0.0 Etot = 9.8069 EKtot = 9.2406 EPtot = 0.5663 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2932 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8595 EAMBER (non-restraint) = -0.2932 ------------------------------------------------------------------------------ NSTEP = 7473 TIME(PS) = 7.473 TEMP(K) = 1536.41 PRESS = 0.0 Etot = 9.7252 EKtot = 9.1594 EPtot = 0.5658 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2945 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8602 EAMBER (non-restraint) = -0.2945 ------------------------------------------------------------------------------ NSTEP = 7474 TIME(PS) = 7.474 TEMP(K) = 1524.57 PRESS = 0.0 Etot = 9.6542 EKtot = 9.0888 EPtot = 0.5654 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2957 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8610 EAMBER (non-restraint) = -0.2957 ------------------------------------------------------------------------------ NSTEP = 7475 TIME(PS) = 7.475 TEMP(K) = 1516.15 PRESS = 0.0 Etot = 9.6037 EKtot = 9.0387 EPtot = 0.5651 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8619 EAMBER (non-restraint) = -0.2969 ------------------------------------------------------------------------------ NSTEP = 7476 TIME(PS) = 7.476 TEMP(K) = 1524.05 PRESS = 0.0 Etot = 9.6504 EKtot = 9.0857 EPtot = 0.5647 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2981 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8628 EAMBER (non-restraint) = -0.2981 ------------------------------------------------------------------------------ NSTEP = 7477 TIME(PS) = 7.477 TEMP(K) = 1538.83 PRESS = 0.0 Etot = 9.7383 EKtot = 9.1739 EPtot = 0.5644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8637 EAMBER (non-restraint) = -0.2993 ------------------------------------------------------------------------------ NSTEP = 7478 TIME(PS) = 7.478 TEMP(K) = 1533.08 PRESS = 0.0 Etot = 9.7038 EKtot = 9.1396 EPtot = 0.5643 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3005 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8647 EAMBER (non-restraint) = -0.3005 ------------------------------------------------------------------------------ NSTEP = 7479 TIME(PS) = 7.479 TEMP(K) = 1517.06 PRESS = 0.0 Etot = 9.6083 EKtot = 9.0441 EPtot = 0.5642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3017 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8659 EAMBER (non-restraint) = -0.3017 ------------------------------------------------------------------------------ NSTEP = 7480 TIME(PS) = 7.480 TEMP(K) = 1517.89 PRESS = 0.0 Etot = 9.6133 EKtot = 9.0490 EPtot = 0.5643 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3029 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8672 EAMBER (non-restraint) = -0.3029 ------------------------------------------------------------------------------ NSTEP = 7481 TIME(PS) = 7.481 TEMP(K) = 1560.12 PRESS = 0.0 Etot = 9.8652 EKtot = 9.3008 EPtot = 0.5644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3041 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8685 EAMBER (non-restraint) = -0.3041 ------------------------------------------------------------------------------ NSTEP = 7482 TIME(PS) = 7.482 TEMP(K) = 1576.35 PRESS = 0.0 Etot = 9.9621 EKtot = 9.3975 EPtot = 0.5645 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3054 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8699 EAMBER (non-restraint) = -0.3054 ------------------------------------------------------------------------------ NSTEP = 7483 TIME(PS) = 7.483 TEMP(K) = 1543.92 PRESS = 0.0 Etot = 9.7690 EKtot = 9.2042 EPtot = 0.5648 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8715 EAMBER (non-restraint) = -0.3067 ------------------------------------------------------------------------------ NSTEP = 7484 TIME(PS) = 7.484 TEMP(K) = 1511.97 PRESS = 0.0 Etot = 9.5787 EKtot = 9.0137 EPtot = 0.5650 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8729 EAMBER (non-restraint) = -0.3079 ------------------------------------------------------------------------------ NSTEP = 7485 TIME(PS) = 7.485 TEMP(K) = 1523.38 PRESS = 0.0 Etot = 9.6469 EKtot = 9.0817 EPtot = 0.5651 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3091 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8742 EAMBER (non-restraint) = -0.3091 ------------------------------------------------------------------------------ NSTEP = 7486 TIME(PS) = 7.486 TEMP(K) = 1558.82 PRESS = 0.0 Etot = 9.8583 EKtot = 9.2930 EPtot = 0.5653 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3103 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8756 EAMBER (non-restraint) = -0.3103 ------------------------------------------------------------------------------ NSTEP = 7487 TIME(PS) = 7.487 TEMP(K) = 1589.87 PRESS = 0.0 Etot = 10.0437 EKtot = 9.4781 EPtot = 0.5656 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3115 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8771 EAMBER (non-restraint) = -0.3115 ------------------------------------------------------------------------------ NSTEP = 7488 TIME(PS) = 7.488 TEMP(K) = 1635.86 PRESS = 0.0 Etot = 10.3184 EKtot = 9.7523 EPtot = 0.5661 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3128 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8789 EAMBER (non-restraint) = -0.3128 ------------------------------------------------------------------------------ NSTEP = 7489 TIME(PS) = 7.489 TEMP(K) = 1659.23 PRESS = 0.0 Etot = 10.4582 EKtot = 9.8917 EPtot = 0.5665 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3141 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8806 EAMBER (non-restraint) = -0.3141 ------------------------------------------------------------------------------ NSTEP = 7490 TIME(PS) = 7.490 TEMP(K) = 1656.63 PRESS = 0.0 Etot = 10.4431 EKtot = 9.8761 EPtot = 0.5669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3153 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8823 EAMBER (non-restraint) = -0.3153 ------------------------------------------------------------------------------ NSTEP = 7491 TIME(PS) = 7.491 TEMP(K) = 1661.54 PRESS = 0.0 Etot = 10.4728 EKtot = 9.9054 EPtot = 0.5675 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3166 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8841 EAMBER (non-restraint) = -0.3166 ------------------------------------------------------------------------------ NSTEP = 7492 TIME(PS) = 7.492 TEMP(K) = 1670.31 PRESS = 0.0 Etot = 10.5258 EKtot = 9.9577 EPtot = 0.5681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3179 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8860 EAMBER (non-restraint) = -0.3179 ------------------------------------------------------------------------------ NSTEP = 7493 TIME(PS) = 7.493 TEMP(K) = 1641.05 PRESS = 0.0 Etot = 10.3520 EKtot = 9.7832 EPtot = 0.5688 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3192 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8881 EAMBER (non-restraint) = -0.3192 ------------------------------------------------------------------------------ NSTEP = 7494 TIME(PS) = 7.494 TEMP(K) = 1636.13 PRESS = 0.0 Etot = 10.3235 EKtot = 9.7539 EPtot = 0.5696 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3205 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8901 EAMBER (non-restraint) = -0.3205 ------------------------------------------------------------------------------ NSTEP = 7495 TIME(PS) = 7.495 TEMP(K) = 1654.49 PRESS = 0.0 Etot = 10.4338 EKtot = 9.8634 EPtot = 0.5704 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8923 EAMBER (non-restraint) = -0.3219 ------------------------------------------------------------------------------ NSTEP = 7496 TIME(PS) = 7.496 TEMP(K) = 1651.64 PRESS = 0.0 Etot = 10.4178 EKtot = 9.8464 EPtot = 0.5714 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8946 EAMBER (non-restraint) = -0.3232 ------------------------------------------------------------------------------ NSTEP = 7497 TIME(PS) = 7.497 TEMP(K) = 1676.21 PRESS = 0.0 Etot = 10.5653 EKtot = 9.9929 EPtot = 0.5724 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3246 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8970 EAMBER (non-restraint) = -0.3246 ------------------------------------------------------------------------------ NSTEP = 7498 TIME(PS) = 7.498 TEMP(K) = 1673.18 PRESS = 0.0 Etot = 10.5484 EKtot = 9.9748 EPtot = 0.5735 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3259 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8994 EAMBER (non-restraint) = -0.3259 ------------------------------------------------------------------------------ NSTEP = 7499 TIME(PS) = 7.499 TEMP(K) = 1636.66 PRESS = 0.0 Etot = 10.3317 EKtot = 9.7571 EPtot = 0.5747 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9019 EAMBER (non-restraint) = -0.3272 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 7.500 TEMP(K) = 1640.88 PRESS = 0.0 Etot = 10.3581 EKtot = 9.7822 EPtot = 0.5759 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9044 EAMBER (non-restraint) = -0.3285 ------------------------------------------------------------------------------ NSTEP = 7501 TIME(PS) = 7.501 TEMP(K) = 1650.45 PRESS = 0.0 Etot = 10.4163 EKtot = 9.8393 EPtot = 0.5770 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9069 EAMBER (non-restraint) = -0.3298 ------------------------------------------------------------------------------ NSTEP = 7502 TIME(PS) = 7.502 TEMP(K) = 1610.40 PRESS = 0.0 Etot = 10.1787 EKtot = 9.6005 EPtot = 0.5781 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3311 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9092 EAMBER (non-restraint) = -0.3311 ------------------------------------------------------------------------------ NSTEP = 7503 TIME(PS) = 7.503 TEMP(K) = 1582.62 PRESS = 0.0 Etot = 10.0142 EKtot = 9.4349 EPtot = 0.5794 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3323 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9117 EAMBER (non-restraint) = -0.3323 ------------------------------------------------------------------------------ NSTEP = 7504 TIME(PS) = 7.504 TEMP(K) = 1605.15 PRESS = 0.0 Etot = 10.1499 EKtot = 9.5692 EPtot = 0.5807 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3336 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9143 EAMBER (non-restraint) = -0.3336 ------------------------------------------------------------------------------ NSTEP = 7505 TIME(PS) = 7.505 TEMP(K) = 1651.67 PRESS = 0.0 Etot = 10.4287 EKtot = 9.8465 EPtot = 0.5821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9170 EAMBER (non-restraint) = -0.3349 ------------------------------------------------------------------------------ NSTEP = 7506 TIME(PS) = 7.506 TEMP(K) = 1659.09 PRESS = 0.0 Etot = 10.4744 EKtot = 9.8908 EPtot = 0.5836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9198 EAMBER (non-restraint) = -0.3362 ------------------------------------------------------------------------------ NSTEP = 7507 TIME(PS) = 7.507 TEMP(K) = 1638.10 PRESS = 0.0 Etot = 10.3507 EKtot = 9.7656 EPtot = 0.5851 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9226 EAMBER (non-restraint) = -0.3375 ------------------------------------------------------------------------------ NSTEP = 7508 TIME(PS) = 7.508 TEMP(K) = 1651.02 PRESS = 0.0 Etot = 10.4292 EKtot = 9.8427 EPtot = 0.5865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3388 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9253 EAMBER (non-restraint) = -0.3388 ------------------------------------------------------------------------------ NSTEP = 7509 TIME(PS) = 7.509 TEMP(K) = 1643.57 PRESS = 0.0 Etot = 10.3863 EKtot = 9.7982 EPtot = 0.5881 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9281 EAMBER (non-restraint) = -0.3401 ------------------------------------------------------------------------------ NSTEP = 7510 TIME(PS) = 7.510 TEMP(K) = 1609.46 PRESS = 0.0 Etot = 10.1846 EKtot = 9.5949 EPtot = 0.5897 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3414 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9310 EAMBER (non-restraint) = -0.3414 ------------------------------------------------------------------------------ NSTEP = 7511 TIME(PS) = 7.511 TEMP(K) = 1618.44 PRESS = 0.0 Etot = 10.2396 EKtot = 9.6484 EPtot = 0.5912 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3426 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9338 EAMBER (non-restraint) = -0.3426 ------------------------------------------------------------------------------ NSTEP = 7512 TIME(PS) = 7.512 TEMP(K) = 1671.69 PRESS = 0.0 Etot = 10.5586 EKtot = 9.9659 EPtot = 0.5926 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9366 EAMBER (non-restraint) = -0.3439 ------------------------------------------------------------------------------ NSTEP = 7513 TIME(PS) = 7.513 TEMP(K) = 1707.14 PRESS = 0.0 Etot = 10.7713 EKtot = 10.1773 EPtot = 0.5941 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9393 EAMBER (non-restraint) = -0.3452 ------------------------------------------------------------------------------ NSTEP = 7514 TIME(PS) = 7.514 TEMP(K) = 1687.87 PRESS = 0.0 Etot = 10.6579 EKtot = 10.0623 EPtot = 0.5956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3466 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9421 EAMBER (non-restraint) = -0.3466 ------------------------------------------------------------------------------ NSTEP = 7515 TIME(PS) = 7.515 TEMP(K) = 1640.97 PRESS = 0.0 Etot = 10.3797 EKtot = 9.7828 EPtot = 0.5969 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9448 EAMBER (non-restraint) = -0.3479 ------------------------------------------------------------------------------ NSTEP = 7516 TIME(PS) = 7.516 TEMP(K) = 1585.61 PRESS = 0.0 Etot = 10.0510 EKtot = 9.4527 EPtot = 0.5983 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9475 EAMBER (non-restraint) = -0.3492 ------------------------------------------------------------------------------ NSTEP = 7517 TIME(PS) = 7.517 TEMP(K) = 1550.82 PRESS = 0.0 Etot = 9.8451 EKtot = 9.2453 EPtot = 0.5998 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3505 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9502 EAMBER (non-restraint) = -0.3505 ------------------------------------------------------------------------------ NSTEP = 7518 TIME(PS) = 7.518 TEMP(K) = 1532.34 PRESS = 0.0 Etot = 9.7365 EKtot = 9.1352 EPtot = 0.6014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3518 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9531 EAMBER (non-restraint) = -0.3518 ------------------------------------------------------------------------------ NSTEP = 7519 TIME(PS) = 7.519 TEMP(K) = 1526.22 PRESS = 0.0 Etot = 9.7017 EKtot = 9.0987 EPtot = 0.6030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3531 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9561 EAMBER (non-restraint) = -0.3531 ------------------------------------------------------------------------------ NSTEP = 7520 TIME(PS) = 7.520 TEMP(K) = 1545.01 PRESS = 0.0 Etot = 9.8153 EKtot = 9.2107 EPtot = 0.6046 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3544 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9590 EAMBER (non-restraint) = -0.3544 ------------------------------------------------------------------------------ NSTEP = 7521 TIME(PS) = 7.521 TEMP(K) = 1551.85 PRESS = 0.0 Etot = 9.8578 EKtot = 9.2514 EPtot = 0.6063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3558 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9621 EAMBER (non-restraint) = -0.3558 ------------------------------------------------------------------------------ NSTEP = 7522 TIME(PS) = 7.522 TEMP(K) = 1563.19 PRESS = 0.0 Etot = 9.9272 EKtot = 9.3191 EPtot = 0.6082 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3572 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9653 EAMBER (non-restraint) = -0.3572 ------------------------------------------------------------------------------ NSTEP = 7523 TIME(PS) = 7.523 TEMP(K) = 1600.45 PRESS = 0.0 Etot = 10.1512 EKtot = 9.5412 EPtot = 0.6100 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3586 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9685 EAMBER (non-restraint) = -0.3586 ------------------------------------------------------------------------------ NSTEP = 7524 TIME(PS) = 7.524 TEMP(K) = 1640.29 PRESS = 0.0 Etot = 10.3906 EKtot = 9.7787 EPtot = 0.6119 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3600 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9719 EAMBER (non-restraint) = -0.3600 ------------------------------------------------------------------------------ NSTEP = 7525 TIME(PS) = 7.525 TEMP(K) = 1655.46 PRESS = 0.0 Etot = 10.4829 EKtot = 9.8692 EPtot = 0.6137 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3615 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9752 EAMBER (non-restraint) = -0.3615 ------------------------------------------------------------------------------ NSTEP = 7526 TIME(PS) = 7.526 TEMP(K) = 1661.36 PRESS = 0.0 Etot = 10.5200 EKtot = 9.9043 EPtot = 0.6157 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3629 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9786 EAMBER (non-restraint) = -0.3629 ------------------------------------------------------------------------------ NSTEP = 7527 TIME(PS) = 7.527 TEMP(K) = 1632.29 PRESS = 0.0 Etot = 10.3489 EKtot = 9.7310 EPtot = 0.6179 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3644 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9823 EAMBER (non-restraint) = -0.3644 ------------------------------------------------------------------------------ NSTEP = 7528 TIME(PS) = 7.528 TEMP(K) = 1626.74 PRESS = 0.0 Etot = 10.3178 EKtot = 9.6980 EPtot = 0.6199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9857 EAMBER (non-restraint) = -0.3658 ------------------------------------------------------------------------------ NSTEP = 7529 TIME(PS) = 7.529 TEMP(K) = 1674.21 PRESS = 0.0 Etot = 10.6028 EKtot = 9.9809 EPtot = 0.6219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3672 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9891 EAMBER (non-restraint) = -0.3672 ------------------------------------------------------------------------------ NSTEP = 7530 TIME(PS) = 7.530 TEMP(K) = 1702.22 PRESS = 0.0 Etot = 10.7719 EKtot = 10.1479 EPtot = 0.6240 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3687 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9927 EAMBER (non-restraint) = -0.3687 ------------------------------------------------------------------------------ NSTEP = 7531 TIME(PS) = 7.531 TEMP(K) = 1703.59 PRESS = 0.0 Etot = 10.7825 EKtot = 10.1561 EPtot = 0.6264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3702 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9966 EAMBER (non-restraint) = -0.3702 ------------------------------------------------------------------------------ NSTEP = 7532 TIME(PS) = 7.532 TEMP(K) = 1691.13 PRESS = 0.0 Etot = 10.7105 EKtot = 10.0818 EPtot = 0.6288 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3717 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0005 EAMBER (non-restraint) = -0.3717 ------------------------------------------------------------------------------ NSTEP = 7533 TIME(PS) = 7.533 TEMP(K) = 1679.32 PRESS = 0.0 Etot = 10.6426 EKtot = 10.0114 EPtot = 0.6313 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3732 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0045 EAMBER (non-restraint) = -0.3732 ------------------------------------------------------------------------------ NSTEP = 7534 TIME(PS) = 7.534 TEMP(K) = 1670.41 PRESS = 0.0 Etot = 10.5921 EKtot = 9.9583 EPtot = 0.6338 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3748 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0086 EAMBER (non-restraint) = -0.3748 ------------------------------------------------------------------------------ NSTEP = 7535 TIME(PS) = 7.535 TEMP(K) = 1660.33 PRESS = 0.0 Etot = 10.5348 EKtot = 9.8982 EPtot = 0.6366 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3763 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0129 EAMBER (non-restraint) = -0.3763 ------------------------------------------------------------------------------ NSTEP = 7536 TIME(PS) = 7.536 TEMP(K) = 1646.52 PRESS = 0.0 Etot = 10.4551 EKtot = 9.8159 EPtot = 0.6392 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3778 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0170 EAMBER (non-restraint) = -0.3778 ------------------------------------------------------------------------------ NSTEP = 7537 TIME(PS) = 7.537 TEMP(K) = 1637.20 PRESS = 0.0 Etot = 10.4023 EKtot = 9.7603 EPtot = 0.6420 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0212 EAMBER (non-restraint) = -0.3792 ------------------------------------------------------------------------------ NSTEP = 7538 TIME(PS) = 7.538 TEMP(K) = 1625.92 PRESS = 0.0 Etot = 10.3379 EKtot = 9.6931 EPtot = 0.6448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3807 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0255 EAMBER (non-restraint) = -0.3807 ------------------------------------------------------------------------------ NSTEP = 7539 TIME(PS) = 7.539 TEMP(K) = 1596.53 PRESS = 0.0 Etot = 10.1655 EKtot = 9.5178 EPtot = 0.6476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3821 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0297 EAMBER (non-restraint) = -0.3821 ------------------------------------------------------------------------------ NSTEP = 7540 TIME(PS) = 7.540 TEMP(K) = 1589.55 PRESS = 0.0 Etot = 10.1267 EKtot = 9.4762 EPtot = 0.6505 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3835 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0340 EAMBER (non-restraint) = -0.3835 ------------------------------------------------------------------------------ NSTEP = 7541 TIME(PS) = 7.541 TEMP(K) = 1601.25 PRESS = 0.0 Etot = 10.1994 EKtot = 9.5459 EPtot = 0.6535 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3849 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0383 EAMBER (non-restraint) = -0.3849 ------------------------------------------------------------------------------ NSTEP = 7542 TIME(PS) = 7.542 TEMP(K) = 1597.43 PRESS = 0.0 Etot = 10.1796 EKtot = 9.5232 EPtot = 0.6564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3863 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0427 EAMBER (non-restraint) = -0.3863 ------------------------------------------------------------------------------ NSTEP = 7543 TIME(PS) = 7.543 TEMP(K) = 1607.68 PRESS = 0.0 Etot = 10.2439 EKtot = 9.5843 EPtot = 0.6596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3877 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0472 EAMBER (non-restraint) = -0.3877 ------------------------------------------------------------------------------ NSTEP = 7544 TIME(PS) = 7.544 TEMP(K) = 1629.81 PRESS = 0.0 Etot = 10.3790 EKtot = 9.7162 EPtot = 0.6628 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3891 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0518 EAMBER (non-restraint) = -0.3891 ------------------------------------------------------------------------------ NSTEP = 7545 TIME(PS) = 7.545 TEMP(K) = 1659.33 PRESS = 0.0 Etot = 10.5583 EKtot = 9.8922 EPtot = 0.6661 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3905 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0567 EAMBER (non-restraint) = -0.3905 ------------------------------------------------------------------------------ NSTEP = 7546 TIME(PS) = 7.546 TEMP(K) = 1681.29 PRESS = 0.0 Etot = 10.6929 EKtot = 10.0231 EPtot = 0.6698 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3920 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0618 EAMBER (non-restraint) = -0.3920 ------------------------------------------------------------------------------ NSTEP = 7547 TIME(PS) = 7.547 TEMP(K) = 1690.07 PRESS = 0.0 Etot = 10.7490 EKtot = 10.0755 EPtot = 0.6735 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3935 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0670 EAMBER (non-restraint) = -0.3935 ------------------------------------------------------------------------------ NSTEP = 7548 TIME(PS) = 7.548 TEMP(K) = 1674.27 PRESS = 0.0 Etot = 10.6586 EKtot = 9.9813 EPtot = 0.6773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3950 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0723 EAMBER (non-restraint) = -0.3950 ------------------------------------------------------------------------------ NSTEP = 7549 TIME(PS) = 7.549 TEMP(K) = 1639.77 PRESS = 0.0 Etot = 10.4567 EKtot = 9.7756 EPtot = 0.6811 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3965 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0776 EAMBER (non-restraint) = -0.3965 ------------------------------------------------------------------------------ NSTEP = 7550 TIME(PS) = 7.550 TEMP(K) = 1625.53 PRESS = 0.0 Etot = 10.3759 EKtot = 9.6907 EPtot = 0.6851 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3980 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0831 EAMBER (non-restraint) = -0.3980 ------------------------------------------------------------------------------ NSTEP = 7551 TIME(PS) = 7.551 TEMP(K) = 1629.09 PRESS = 0.0 Etot = 10.4011 EKtot = 9.7119 EPtot = 0.6891 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0886 EAMBER (non-restraint) = -0.3994 ------------------------------------------------------------------------------ NSTEP = 7552 TIME(PS) = 7.552 TEMP(K) = 1633.41 PRESS = 0.0 Etot = 10.4307 EKtot = 9.7377 EPtot = 0.6930 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4009 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0939 EAMBER (non-restraint) = -0.4009 ------------------------------------------------------------------------------ NSTEP = 7553 TIME(PS) = 7.553 TEMP(K) = 1641.37 PRESS = 0.0 Etot = 10.4819 EKtot = 9.7851 EPtot = 0.6968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4023 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0991 EAMBER (non-restraint) = -0.4023 ------------------------------------------------------------------------------ NSTEP = 7554 TIME(PS) = 7.554 TEMP(K) = 1657.40 PRESS = 0.0 Etot = 10.5814 EKtot = 9.8807 EPtot = 0.7006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4038 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1044 EAMBER (non-restraint) = -0.4038 ------------------------------------------------------------------------------ NSTEP = 7555 TIME(PS) = 7.555 TEMP(K) = 1665.74 PRESS = 0.0 Etot = 10.6350 EKtot = 9.9304 EPtot = 0.7046 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4052 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1097 EAMBER (non-restraint) = -0.4052 ------------------------------------------------------------------------------ NSTEP = 7556 TIME(PS) = 7.556 TEMP(K) = 1677.68 PRESS = 0.0 Etot = 10.7100 EKtot = 10.0016 EPtot = 0.7085 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1150 EAMBER (non-restraint) = -0.4065 ------------------------------------------------------------------------------ NSTEP = 7557 TIME(PS) = 7.557 TEMP(K) = 1696.32 PRESS = 0.0 Etot = 10.8252 EKtot = 10.1128 EPtot = 0.7124 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1203 EAMBER (non-restraint) = -0.4079 ------------------------------------------------------------------------------ NSTEP = 7558 TIME(PS) = 7.558 TEMP(K) = 1712.56 PRESS = 0.0 Etot = 10.9260 EKtot = 10.2095 EPtot = 0.7164 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4092 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1257 EAMBER (non-restraint) = -0.4092 ------------------------------------------------------------------------------ NSTEP = 7559 TIME(PS) = 7.559 TEMP(K) = 1714.22 PRESS = 0.0 Etot = 10.9400 EKtot = 10.2195 EPtot = 0.7205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4105 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1311 EAMBER (non-restraint) = -0.4105 ------------------------------------------------------------------------------ NSTEP = 7560 TIME(PS) = 7.560 TEMP(K) = 1707.93 PRESS = 0.0 Etot = 10.9064 EKtot = 10.1820 EPtot = 0.7245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4118 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1363 EAMBER (non-restraint) = -0.4118 ------------------------------------------------------------------------------ NSTEP = 7561 TIME(PS) = 7.561 TEMP(K) = 1690.41 PRESS = 0.0 Etot = 10.8058 EKtot = 10.0775 EPtot = 0.7283 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4131 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1415 EAMBER (non-restraint) = -0.4131 ------------------------------------------------------------------------------ NSTEP = 7562 TIME(PS) = 7.562 TEMP(K) = 1659.70 PRESS = 0.0 Etot = 10.6266 EKtot = 9.8944 EPtot = 0.7322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4144 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1466 EAMBER (non-restraint) = -0.4144 ------------------------------------------------------------------------------ NSTEP = 7563 TIME(PS) = 7.563 TEMP(K) = 1643.61 PRESS = 0.0 Etot = 10.5345 EKtot = 9.7985 EPtot = 0.7359 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4157 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1517 EAMBER (non-restraint) = -0.4157 ------------------------------------------------------------------------------ NSTEP = 7564 TIME(PS) = 7.564 TEMP(K) = 1618.24 PRESS = 0.0 Etot = 10.3871 EKtot = 9.6473 EPtot = 0.7398 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4170 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1568 EAMBER (non-restraint) = -0.4170 ------------------------------------------------------------------------------ NSTEP = 7565 TIME(PS) = 7.565 TEMP(K) = 1585.97 PRESS = 0.0 Etot = 10.1986 EKtot = 9.4549 EPtot = 0.7437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4183 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1620 EAMBER (non-restraint) = -0.4183 ------------------------------------------------------------------------------ NSTEP = 7566 TIME(PS) = 7.566 TEMP(K) = 1576.61 PRESS = 0.0 Etot = 10.1466 EKtot = 9.3991 EPtot = 0.7475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4195 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1670 EAMBER (non-restraint) = -0.4195 ------------------------------------------------------------------------------ NSTEP = 7567 TIME(PS) = 7.567 TEMP(K) = 1567.28 PRESS = 0.0 Etot = 10.0950 EKtot = 9.3435 EPtot = 0.7515 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4208 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1723 EAMBER (non-restraint) = -0.4208 ------------------------------------------------------------------------------ NSTEP = 7568 TIME(PS) = 7.568 TEMP(K) = 1586.53 PRESS = 0.0 Etot = 10.2139 EKtot = 9.4582 EPtot = 0.7556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1777 EAMBER (non-restraint) = -0.4220 ------------------------------------------------------------------------------ NSTEP = 7569 TIME(PS) = 7.569 TEMP(K) = 1607.97 PRESS = 0.0 Etot = 10.3460 EKtot = 9.5860 EPtot = 0.7600 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1833 EAMBER (non-restraint) = -0.4233 ------------------------------------------------------------------------------ NSTEP = 7570 TIME(PS) = 7.570 TEMP(K) = 1610.37 PRESS = 0.0 Etot = 10.3647 EKtot = 9.6003 EPtot = 0.7644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4245 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1889 EAMBER (non-restraint) = -0.4245 ------------------------------------------------------------------------------ NSTEP = 7571 TIME(PS) = 7.571 TEMP(K) = 1607.28 PRESS = 0.0 Etot = 10.3508 EKtot = 9.5819 EPtot = 0.7689 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4258 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1946 EAMBER (non-restraint) = -0.4258 ------------------------------------------------------------------------------ NSTEP = 7572 TIME(PS) = 7.572 TEMP(K) = 1589.28 PRESS = 0.0 Etot = 10.2480 EKtot = 9.4746 EPtot = 0.7734 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2004 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 7573 TIME(PS) = 7.573 TEMP(K) = 1589.81 PRESS = 0.0 Etot = 10.2558 EKtot = 9.4778 EPtot = 0.7781 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2063 EAMBER (non-restraint) = -0.4282 ------------------------------------------------------------------------------ NSTEP = 7574 TIME(PS) = 7.574 TEMP(K) = 1621.28 PRESS = 0.0 Etot = 10.4485 EKtot = 9.6654 EPtot = 0.7831 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2126 EAMBER (non-restraint) = -0.4295 ------------------------------------------------------------------------------ NSTEP = 7575 TIME(PS) = 7.575 TEMP(K) = 1662.77 PRESS = 0.0 Etot = 10.7010 EKtot = 9.9127 EPtot = 0.7883 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2190 EAMBER (non-restraint) = -0.4307 ------------------------------------------------------------------------------ NSTEP = 7576 TIME(PS) = 7.576 TEMP(K) = 1639.43 PRESS = 0.0 Etot = 10.5670 EKtot = 9.7736 EPtot = 0.7934 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4320 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2254 EAMBER (non-restraint) = -0.4320 ------------------------------------------------------------------------------ NSTEP = 7577 TIME(PS) = 7.577 TEMP(K) = 1597.21 PRESS = 0.0 Etot = 10.3204 EKtot = 9.5219 EPtot = 0.7985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4332 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2317 EAMBER (non-restraint) = -0.4332 ------------------------------------------------------------------------------ NSTEP = 7578 TIME(PS) = 7.578 TEMP(K) = 1599.14 PRESS = 0.0 Etot = 10.3369 EKtot = 9.5334 EPtot = 0.8035 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4343 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2378 EAMBER (non-restraint) = -0.4343 ------------------------------------------------------------------------------ NSTEP = 7579 TIME(PS) = 7.579 TEMP(K) = 1611.32 PRESS = 0.0 Etot = 10.4145 EKtot = 9.6060 EPtot = 0.8084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2439 EAMBER (non-restraint) = -0.4355 ------------------------------------------------------------------------------ NSTEP = 7580 TIME(PS) = 7.580 TEMP(K) = 1613.85 PRESS = 0.0 Etot = 10.4344 EKtot = 9.6211 EPtot = 0.8133 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2499 EAMBER (non-restraint) = -0.4366 ------------------------------------------------------------------------------ NSTEP = 7581 TIME(PS) = 7.581 TEMP(K) = 1627.38 PRESS = 0.0 Etot = 10.5200 EKtot = 9.7018 EPtot = 0.8182 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2559 EAMBER (non-restraint) = -0.4377 ------------------------------------------------------------------------------ NSTEP = 7582 TIME(PS) = 7.582 TEMP(K) = 1643.14 PRESS = 0.0 Etot = 10.6188 EKtot = 9.7957 EPtot = 0.8231 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4388 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2619 EAMBER (non-restraint) = -0.4388 ------------------------------------------------------------------------------ NSTEP = 7583 TIME(PS) = 7.583 TEMP(K) = 1631.93 PRESS = 0.0 Etot = 10.5570 EKtot = 9.7289 EPtot = 0.8281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2680 EAMBER (non-restraint) = -0.4399 ------------------------------------------------------------------------------ NSTEP = 7584 TIME(PS) = 7.584 TEMP(K) = 1662.37 PRESS = 0.0 Etot = 10.7435 EKtot = 9.9103 EPtot = 0.8332 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4409 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2741 EAMBER (non-restraint) = -0.4409 ------------------------------------------------------------------------------ NSTEP = 7585 TIME(PS) = 7.585 TEMP(K) = 1676.08 PRESS = 0.0 Etot = 10.8307 EKtot = 9.9921 EPtot = 0.8387 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4420 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2807 EAMBER (non-restraint) = -0.4420 ------------------------------------------------------------------------------ NSTEP = 7586 TIME(PS) = 7.586 TEMP(K) = 1653.99 PRESS = 0.0 Etot = 10.7045 EKtot = 9.8604 EPtot = 0.8441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2872 EAMBER (non-restraint) = -0.4431 ------------------------------------------------------------------------------ NSTEP = 7587 TIME(PS) = 7.587 TEMP(K) = 1657.60 PRESS = 0.0 Etot = 10.7317 EKtot = 9.8819 EPtot = 0.8498 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4442 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2941 EAMBER (non-restraint) = -0.4442 ------------------------------------------------------------------------------ NSTEP = 7588 TIME(PS) = 7.588 TEMP(K) = 1653.80 PRESS = 0.0 Etot = 10.7149 EKtot = 9.8592 EPtot = 0.8556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4454 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3010 EAMBER (non-restraint) = -0.4454 ------------------------------------------------------------------------------ NSTEP = 7589 TIME(PS) = 7.589 TEMP(K) = 1637.30 PRESS = 0.0 Etot = 10.6224 EKtot = 9.7609 EPtot = 0.8615 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4465 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3080 EAMBER (non-restraint) = -0.4465 ------------------------------------------------------------------------------ NSTEP = 7590 TIME(PS) = 7.590 TEMP(K) = 1604.60 PRESS = 0.0 Etot = 10.4333 EKtot = 9.5659 EPtot = 0.8674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4476 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3149 EAMBER (non-restraint) = -0.4476 ------------------------------------------------------------------------------ NSTEP = 7591 TIME(PS) = 7.591 TEMP(K) = 1574.08 PRESS = 0.0 Etot = 10.2573 EKtot = 9.3840 EPtot = 0.8733 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3219 EAMBER (non-restraint) = -0.4486 ------------------------------------------------------------------------------ NSTEP = 7592 TIME(PS) = 7.592 TEMP(K) = 1539.56 PRESS = 0.0 Etot = 10.0574 EKtot = 9.1782 EPtot = 0.8792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4497 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3289 EAMBER (non-restraint) = -0.4497 ------------------------------------------------------------------------------ NSTEP = 7593 TIME(PS) = 7.593 TEMP(K) = 1532.31 PRESS = 0.0 Etot = 10.0202 EKtot = 9.1350 EPtot = 0.8853 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4507 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3360 EAMBER (non-restraint) = -0.4507 ------------------------------------------------------------------------------ NSTEP = 7594 TIME(PS) = 7.594 TEMP(K) = 1559.71 PRESS = 0.0 Etot = 10.1898 EKtot = 9.2984 EPtot = 0.8914 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4518 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3432 EAMBER (non-restraint) = -0.4518 ------------------------------------------------------------------------------ NSTEP = 7595 TIME(PS) = 7.595 TEMP(K) = 1582.56 PRESS = 0.0 Etot = 10.3323 EKtot = 9.4346 EPtot = 0.8977 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4528 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3505 EAMBER (non-restraint) = -0.4528 ------------------------------------------------------------------------------ NSTEP = 7596 TIME(PS) = 7.596 TEMP(K) = 1574.62 PRESS = 0.0 Etot = 10.2914 EKtot = 9.3872 EPtot = 0.9042 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4539 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3580 EAMBER (non-restraint) = -0.4539 ------------------------------------------------------------------------------ NSTEP = 7597 TIME(PS) = 7.597 TEMP(K) = 1570.18 PRESS = 0.0 Etot = 10.2715 EKtot = 9.3607 EPtot = 0.9107 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4548 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3656 EAMBER (non-restraint) = -0.4548 ------------------------------------------------------------------------------ NSTEP = 7598 TIME(PS) = 7.598 TEMP(K) = 1568.00 PRESS = 0.0 Etot = 10.2653 EKtot = 9.3478 EPtot = 0.9175 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4559 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3734 EAMBER (non-restraint) = -0.4559 ------------------------------------------------------------------------------ NSTEP = 7599 TIME(PS) = 7.599 TEMP(K) = 1549.58 PRESS = 0.0 Etot = 10.1622 EKtot = 9.2380 EPtot = 0.9243 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4569 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3811 EAMBER (non-restraint) = -0.4569 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 7.600 TEMP(K) = 1541.50 PRESS = 0.0 Etot = 10.1210 EKtot = 9.1898 EPtot = 0.9312 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4579 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3891 EAMBER (non-restraint) = -0.4579 ------------------------------------------------------------------------------ NSTEP = 7601 TIME(PS) = 7.601 TEMP(K) = 1538.61 PRESS = 0.0 Etot = 10.1107 EKtot = 9.1725 EPtot = 0.9381 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4589 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3970 EAMBER (non-restraint) = -0.4589 ------------------------------------------------------------------------------ NSTEP = 7602 TIME(PS) = 7.602 TEMP(K) = 1542.72 PRESS = 0.0 Etot = 10.1420 EKtot = 9.1970 EPtot = 0.9450 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4599 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4049 EAMBER (non-restraint) = -0.4599 ------------------------------------------------------------------------------ NSTEP = 7603 TIME(PS) = 7.603 TEMP(K) = 1533.78 PRESS = 0.0 Etot = 10.0957 EKtot = 9.1438 EPtot = 0.9519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4608 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4127 EAMBER (non-restraint) = -0.4608 ------------------------------------------------------------------------------ NSTEP = 7604 TIME(PS) = 7.604 TEMP(K) = 1532.62 PRESS = 0.0 Etot = 10.0955 EKtot = 9.1368 EPtot = 0.9587 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4205 EAMBER (non-restraint) = -0.4618 ------------------------------------------------------------------------------ NSTEP = 7605 TIME(PS) = 7.605 TEMP(K) = 1558.31 PRESS = 0.0 Etot = 10.2558 EKtot = 9.2900 EPtot = 0.9659 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4627 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4286 EAMBER (non-restraint) = -0.4627 ------------------------------------------------------------------------------ NSTEP = 7606 TIME(PS) = 7.606 TEMP(K) = 1542.65 PRESS = 0.0 Etot = 10.1697 EKtot = 9.1966 EPtot = 0.9731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4636 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4367 EAMBER (non-restraint) = -0.4636 ------------------------------------------------------------------------------ NSTEP = 7607 TIME(PS) = 7.607 TEMP(K) = 1503.72 PRESS = 0.0 Etot = 9.9445 EKtot = 8.9645 EPtot = 0.9800 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4646 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4445 EAMBER (non-restraint) = -0.4646 ------------------------------------------------------------------------------ NSTEP = 7608 TIME(PS) = 7.608 TEMP(K) = 1522.15 PRESS = 0.0 Etot = 10.0610 EKtot = 9.0744 EPtot = 0.9866 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4655 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4521 EAMBER (non-restraint) = -0.4655 ------------------------------------------------------------------------------ NSTEP = 7609 TIME(PS) = 7.609 TEMP(K) = 1528.57 PRESS = 0.0 Etot = 10.1062 EKtot = 9.1127 EPtot = 0.9935 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4663 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4599 EAMBER (non-restraint) = -0.4663 ------------------------------------------------------------------------------ NSTEP = 7610 TIME(PS) = 7.610 TEMP(K) = 1511.48 PRESS = 0.0 Etot = 10.0112 EKtot = 9.0108 EPtot = 1.0004 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4672 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4676 EAMBER (non-restraint) = -0.4672 ------------------------------------------------------------------------------ NSTEP = 7611 TIME(PS) = 7.611 TEMP(K) = 1493.76 PRESS = 0.0 Etot = 9.9126 EKtot = 8.9052 EPtot = 1.0075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4681 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4755 EAMBER (non-restraint) = -0.4681 ------------------------------------------------------------------------------ NSTEP = 7612 TIME(PS) = 7.612 TEMP(K) = 1457.00 PRESS = 0.0 Etot = 9.7004 EKtot = 8.6860 EPtot = 1.0144 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4689 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4833 EAMBER (non-restraint) = -0.4689 ------------------------------------------------------------------------------ NSTEP = 7613 TIME(PS) = 7.613 TEMP(K) = 1429.36 PRESS = 0.0 Etot = 9.5425 EKtot = 8.5213 EPtot = 1.0213 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4697 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4910 EAMBER (non-restraint) = -0.4697 ------------------------------------------------------------------------------ NSTEP = 7614 TIME(PS) = 7.614 TEMP(K) = 1429.20 PRESS = 0.0 Etot = 9.5484 EKtot = 8.5203 EPtot = 1.0281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4705 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4986 EAMBER (non-restraint) = -0.4705 ------------------------------------------------------------------------------ NSTEP = 7615 TIME(PS) = 7.615 TEMP(K) = 1441.11 PRESS = 0.0 Etot = 9.6262 EKtot = 8.5913 EPtot = 1.0349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5061 EAMBER (non-restraint) = -0.4713 ------------------------------------------------------------------------------ NSTEP = 7616 TIME(PS) = 7.616 TEMP(K) = 1417.35 PRESS = 0.0 Etot = 9.4912 EKtot = 8.4496 EPtot = 1.0416 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4720 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5136 EAMBER (non-restraint) = -0.4720 ------------------------------------------------------------------------------ NSTEP = 7617 TIME(PS) = 7.617 TEMP(K) = 1412.51 PRESS = 0.0 Etot = 9.4692 EKtot = 8.4208 EPtot = 1.0484 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5211 EAMBER (non-restraint) = -0.4727 ------------------------------------------------------------------------------ NSTEP = 7618 TIME(PS) = 7.618 TEMP(K) = 1448.36 PRESS = 0.0 Etot = 9.6895 EKtot = 8.6345 EPtot = 1.0549 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4734 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5283 EAMBER (non-restraint) = -0.4734 ------------------------------------------------------------------------------ NSTEP = 7619 TIME(PS) = 7.619 TEMP(K) = 1457.40 PRESS = 0.0 Etot = 9.7500 EKtot = 8.6884 EPtot = 1.0616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4741 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5356 EAMBER (non-restraint) = -0.4741 ------------------------------------------------------------------------------ NSTEP = 7620 TIME(PS) = 7.620 TEMP(K) = 1438.44 PRESS = 0.0 Etot = 9.6435 EKtot = 8.5754 EPtot = 1.0681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4747 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5429 EAMBER (non-restraint) = -0.4747 ------------------------------------------------------------------------------ NSTEP = 7621 TIME(PS) = 7.621 TEMP(K) = 1410.50 PRESS = 0.0 Etot = 9.4834 EKtot = 8.4088 EPtot = 1.0746 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5500 EAMBER (non-restraint) = -0.4754 ------------------------------------------------------------------------------ NSTEP = 7622 TIME(PS) = 7.622 TEMP(K) = 1386.46 PRESS = 0.0 Etot = 9.3465 EKtot = 8.2655 EPtot = 1.0810 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4760 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5570 EAMBER (non-restraint) = -0.4760 ------------------------------------------------------------------------------ NSTEP = 7623 TIME(PS) = 7.623 TEMP(K) = 1357.68 PRESS = 0.0 Etot = 9.1815 EKtot = 8.0939 EPtot = 1.0876 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4766 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5642 EAMBER (non-restraint) = -0.4766 ------------------------------------------------------------------------------ NSTEP = 7624 TIME(PS) = 7.624 TEMP(K) = 1341.57 PRESS = 0.0 Etot = 9.0921 EKtot = 7.9979 EPtot = 1.0942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4772 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5714 EAMBER (non-restraint) = -0.4772 ------------------------------------------------------------------------------ NSTEP = 7625 TIME(PS) = 7.625 TEMP(K) = 1357.90 PRESS = 0.0 Etot = 9.1961 EKtot = 8.0952 EPtot = 1.1009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4779 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5788 EAMBER (non-restraint) = -0.4779 ------------------------------------------------------------------------------ NSTEP = 7626 TIME(PS) = 7.626 TEMP(K) = 1369.48 PRESS = 0.0 Etot = 9.2719 EKtot = 8.1642 EPtot = 1.1076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4785 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5861 EAMBER (non-restraint) = -0.4785 ------------------------------------------------------------------------------ NSTEP = 7627 TIME(PS) = 7.627 TEMP(K) = 1386.62 PRESS = 0.0 Etot = 9.3808 EKtot = 8.2664 EPtot = 1.1144 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4791 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5935 EAMBER (non-restraint) = -0.4791 ------------------------------------------------------------------------------ NSTEP = 7628 TIME(PS) = 7.628 TEMP(K) = 1409.37 PRESS = 0.0 Etot = 9.5231 EKtot = 8.4021 EPtot = 1.1210 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4797 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6007 EAMBER (non-restraint) = -0.4797 ------------------------------------------------------------------------------ NSTEP = 7629 TIME(PS) = 7.629 TEMP(K) = 1425.30 PRESS = 0.0 Etot = 9.6247 EKtot = 8.4970 EPtot = 1.1276 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4803 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6079 EAMBER (non-restraint) = -0.4803 ------------------------------------------------------------------------------ NSTEP = 7630 TIME(PS) = 7.630 TEMP(K) = 1410.70 PRESS = 0.0 Etot = 9.5444 EKtot = 8.4100 EPtot = 1.1344 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6152 EAMBER (non-restraint) = -0.4809 ------------------------------------------------------------------------------ NSTEP = 7631 TIME(PS) = 7.631 TEMP(K) = 1363.16 PRESS = 0.0 Etot = 9.2677 EKtot = 8.1266 EPtot = 1.1411 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6225 EAMBER (non-restraint) = -0.4814 ------------------------------------------------------------------------------ NSTEP = 7632 TIME(PS) = 7.632 TEMP(K) = 1312.34 PRESS = 0.0 Etot = 8.9713 EKtot = 7.8236 EPtot = 1.1477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4820 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6297 EAMBER (non-restraint) = -0.4820 ------------------------------------------------------------------------------ NSTEP = 7633 TIME(PS) = 7.633 TEMP(K) = 1270.90 PRESS = 0.0 Etot = 8.7310 EKtot = 7.5766 EPtot = 1.1545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4825 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6369 EAMBER (non-restraint) = -0.4825 ------------------------------------------------------------------------------ NSTEP = 7634 TIME(PS) = 7.634 TEMP(K) = 1234.66 PRESS = 0.0 Etot = 8.5218 EKtot = 7.3605 EPtot = 1.1613 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4830 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6443 EAMBER (non-restraint) = -0.4830 ------------------------------------------------------------------------------ NSTEP = 7635 TIME(PS) = 7.635 TEMP(K) = 1234.27 PRESS = 0.0 Etot = 8.5260 EKtot = 7.3582 EPtot = 1.1678 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4835 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6513 EAMBER (non-restraint) = -0.4835 ------------------------------------------------------------------------------ NSTEP = 7636 TIME(PS) = 7.636 TEMP(K) = 1264.88 PRESS = 0.0 Etot = 8.7153 EKtot = 7.5407 EPtot = 1.1746 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4840 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6587 EAMBER (non-restraint) = -0.4840 ------------------------------------------------------------------------------ NSTEP = 7637 TIME(PS) = 7.637 TEMP(K) = 1286.56 PRESS = 0.0 Etot = 8.8514 EKtot = 7.6699 EPtot = 1.1814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4845 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6660 EAMBER (non-restraint) = -0.4845 ------------------------------------------------------------------------------ NSTEP = 7638 TIME(PS) = 7.638 TEMP(K) = 1296.17 PRESS = 0.0 Etot = 8.9155 EKtot = 7.7272 EPtot = 1.1883 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4850 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6734 EAMBER (non-restraint) = -0.4850 ------------------------------------------------------------------------------ NSTEP = 7639 TIME(PS) = 7.639 TEMP(K) = 1266.41 PRESS = 0.0 Etot = 8.7452 EKtot = 7.5498 EPtot = 1.1954 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4855 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6809 EAMBER (non-restraint) = -0.4855 ------------------------------------------------------------------------------ NSTEP = 7640 TIME(PS) = 7.640 TEMP(K) = 1221.01 PRESS = 0.0 Etot = 8.4816 EKtot = 7.2791 EPtot = 1.2024 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4860 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6885 EAMBER (non-restraint) = -0.4860 ------------------------------------------------------------------------------ NSTEP = 7641 TIME(PS) = 7.641 TEMP(K) = 1222.30 PRESS = 0.0 Etot = 8.4961 EKtot = 7.2868 EPtot = 1.2093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4865 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6958 EAMBER (non-restraint) = -0.4865 ------------------------------------------------------------------------------ NSTEP = 7642 TIME(PS) = 7.642 TEMP(K) = 1247.69 PRESS = 0.0 Etot = 8.6545 EKtot = 7.4382 EPtot = 1.2163 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4869 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7033 EAMBER (non-restraint) = -0.4869 ------------------------------------------------------------------------------ NSTEP = 7643 TIME(PS) = 7.643 TEMP(K) = 1247.99 PRESS = 0.0 Etot = 8.6632 EKtot = 7.4400 EPtot = 1.2232 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4874 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7106 EAMBER (non-restraint) = -0.4874 ------------------------------------------------------------------------------ NSTEP = 7644 TIME(PS) = 7.644 TEMP(K) = 1240.27 PRESS = 0.0 Etot = 8.6239 EKtot = 7.3939 EPtot = 1.2300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4878 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7178 EAMBER (non-restraint) = -0.4878 ------------------------------------------------------------------------------ NSTEP = 7645 TIME(PS) = 7.645 TEMP(K) = 1233.50 PRESS = 0.0 Etot = 8.5904 EKtot = 7.3536 EPtot = 1.2368 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4881 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7249 EAMBER (non-restraint) = -0.4881 ------------------------------------------------------------------------------ NSTEP = 7646 TIME(PS) = 7.646 TEMP(K) = 1209.67 PRESS = 0.0 Etot = 8.4551 EKtot = 7.2115 EPtot = 1.2435 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4885 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7321 EAMBER (non-restraint) = -0.4885 ------------------------------------------------------------------------------ NSTEP = 7647 TIME(PS) = 7.647 TEMP(K) = 1207.35 PRESS = 0.0 Etot = 8.4477 EKtot = 7.1977 EPtot = 1.2500 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4889 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7389 EAMBER (non-restraint) = -0.4889 ------------------------------------------------------------------------------ NSTEP = 7648 TIME(PS) = 7.648 TEMP(K) = 1197.42 PRESS = 0.0 Etot = 8.3953 EKtot = 7.1385 EPtot = 1.2568 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4893 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7460 EAMBER (non-restraint) = -0.4893 ------------------------------------------------------------------------------ NSTEP = 7649 TIME(PS) = 7.649 TEMP(K) = 1192.79 PRESS = 0.0 Etot = 8.3744 EKtot = 7.1109 EPtot = 1.2634 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4896 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7530 EAMBER (non-restraint) = -0.4896 ------------------------------------------------------------------------------ NSTEP = 7650 TIME(PS) = 7.650 TEMP(K) = 1198.32 PRESS = 0.0 Etot = 8.4142 EKtot = 7.1439 EPtot = 1.2703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4899 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7603 EAMBER (non-restraint) = -0.4899 ------------------------------------------------------------------------------ NSTEP = 7651 TIME(PS) = 7.651 TEMP(K) = 1162.20 PRESS = 0.0 Etot = 8.2059 EKtot = 6.9285 EPtot = 1.2774 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4903 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7677 EAMBER (non-restraint) = -0.4903 ------------------------------------------------------------------------------ NSTEP = 7652 TIME(PS) = 7.652 TEMP(K) = 1153.47 PRESS = 0.0 Etot = 8.1609 EKtot = 6.8765 EPtot = 1.2843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4906 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7750 EAMBER (non-restraint) = -0.4906 ------------------------------------------------------------------------------ NSTEP = 7653 TIME(PS) = 7.653 TEMP(K) = 1165.56 PRESS = 0.0 Etot = 8.2400 EKtot = 6.9486 EPtot = 1.2914 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4909 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7824 EAMBER (non-restraint) = -0.4909 ------------------------------------------------------------------------------ NSTEP = 7654 TIME(PS) = 7.654 TEMP(K) = 1171.12 PRESS = 0.0 Etot = 8.2803 EKtot = 6.9817 EPtot = 1.2986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4913 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7898 EAMBER (non-restraint) = -0.4913 ------------------------------------------------------------------------------ NSTEP = 7655 TIME(PS) = 7.655 TEMP(K) = 1151.37 PRESS = 0.0 Etot = 8.1698 EKtot = 6.8640 EPtot = 1.3059 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4916 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7975 EAMBER (non-restraint) = -0.4916 ------------------------------------------------------------------------------ NSTEP = 7656 TIME(PS) = 7.656 TEMP(K) = 1135.86 PRESS = 0.0 Etot = 8.0849 EKtot = 6.7715 EPtot = 1.3133 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4919 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8053 EAMBER (non-restraint) = -0.4919 ------------------------------------------------------------------------------ NSTEP = 7657 TIME(PS) = 7.657 TEMP(K) = 1142.23 PRESS = 0.0 Etot = 8.1305 EKtot = 6.8095 EPtot = 1.3210 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4923 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8133 EAMBER (non-restraint) = -0.4923 ------------------------------------------------------------------------------ NSTEP = 7658 TIME(PS) = 7.658 TEMP(K) = 1130.56 PRESS = 0.0 Etot = 8.0687 EKtot = 6.7399 EPtot = 1.3288 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4926 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8214 EAMBER (non-restraint) = -0.4926 ------------------------------------------------------------------------------ NSTEP = 7659 TIME(PS) = 7.659 TEMP(K) = 1099.20 PRESS = 0.0 Etot = 7.8895 EKtot = 6.5529 EPtot = 1.3366 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4929 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8295 EAMBER (non-restraint) = -0.4929 ------------------------------------------------------------------------------ NSTEP = 7660 TIME(PS) = 7.660 TEMP(K) = 1075.75 PRESS = 0.0 Etot = 7.7574 EKtot = 6.4131 EPtot = 1.3443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4932 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8375 EAMBER (non-restraint) = -0.4932 ------------------------------------------------------------------------------ NSTEP = 7661 TIME(PS) = 7.661 TEMP(K) = 1069.31 PRESS = 0.0 Etot = 7.7268 EKtot = 6.3748 EPtot = 1.3520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4935 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8455 EAMBER (non-restraint) = -0.4935 ------------------------------------------------------------------------------ NSTEP = 7662 TIME(PS) = 7.662 TEMP(K) = 1063.61 PRESS = 0.0 Etot = 7.7004 EKtot = 6.3408 EPtot = 1.3596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4938 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8533 EAMBER (non-restraint) = -0.4938 ------------------------------------------------------------------------------ NSTEP = 7663 TIME(PS) = 7.663 TEMP(K) = 1060.96 PRESS = 0.0 Etot = 7.6921 EKtot = 6.3250 EPtot = 1.3671 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4940 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8612 EAMBER (non-restraint) = -0.4940 ------------------------------------------------------------------------------ NSTEP = 7664 TIME(PS) = 7.664 TEMP(K) = 1063.35 PRESS = 0.0 Etot = 7.7141 EKtot = 6.3392 EPtot = 1.3749 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4943 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8692 EAMBER (non-restraint) = -0.4943 ------------------------------------------------------------------------------ NSTEP = 7665 TIME(PS) = 7.665 TEMP(K) = 1047.54 PRESS = 0.0 Etot = 7.6277 EKtot = 6.2450 EPtot = 1.3827 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4946 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8773 EAMBER (non-restraint) = -0.4946 ------------------------------------------------------------------------------ NSTEP = 7666 TIME(PS) = 7.666 TEMP(K) = 1030.98 PRESS = 0.0 Etot = 7.5368 EKtot = 6.1463 EPtot = 1.3905 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4948 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8853 EAMBER (non-restraint) = -0.4948 ------------------------------------------------------------------------------ NSTEP = 7667 TIME(PS) = 7.667 TEMP(K) = 1038.61 PRESS = 0.0 Etot = 7.5901 EKtot = 6.1917 EPtot = 1.3983 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4951 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8934 EAMBER (non-restraint) = -0.4951 ------------------------------------------------------------------------------ NSTEP = 7668 TIME(PS) = 7.668 TEMP(K) = 1027.81 PRESS = 0.0 Etot = 7.5336 EKtot = 6.1274 EPtot = 1.4063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4954 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9016 EAMBER (non-restraint) = -0.4954 ------------------------------------------------------------------------------ NSTEP = 7669 TIME(PS) = 7.669 TEMP(K) = 1031.91 PRESS = 0.0 Etot = 7.5660 EKtot = 6.1518 EPtot = 1.4142 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4956 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9098 EAMBER (non-restraint) = -0.4956 ------------------------------------------------------------------------------ NSTEP = 7670 TIME(PS) = 7.670 TEMP(K) = 1051.95 PRESS = 0.0 Etot = 7.6935 EKtot = 6.2713 EPtot = 1.4223 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4959 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9181 EAMBER (non-restraint) = -0.4959 ------------------------------------------------------------------------------ NSTEP = 7671 TIME(PS) = 7.671 TEMP(K) = 1035.81 PRESS = 0.0 Etot = 7.6054 EKtot = 6.1751 EPtot = 1.4304 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4961 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9265 EAMBER (non-restraint) = -0.4961 ------------------------------------------------------------------------------ NSTEP = 7672 TIME(PS) = 7.672 TEMP(K) = 1020.55 PRESS = 0.0 Etot = 7.5225 EKtot = 6.0841 EPtot = 1.4384 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4963 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9347 EAMBER (non-restraint) = -0.4963 ------------------------------------------------------------------------------ NSTEP = 7673 TIME(PS) = 7.673 TEMP(K) = 1020.93 PRESS = 0.0 Etot = 7.5327 EKtot = 6.0863 EPtot = 1.4464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4966 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9429 EAMBER (non-restraint) = -0.4966 ------------------------------------------------------------------------------ NSTEP = 7674 TIME(PS) = 7.674 TEMP(K) = 1011.92 PRESS = 0.0 Etot = 7.4870 EKtot = 6.0326 EPtot = 1.4544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9512 EAMBER (non-restraint) = -0.4968 ------------------------------------------------------------------------------ NSTEP = 7675 TIME(PS) = 7.675 TEMP(K) = 1008.61 PRESS = 0.0 Etot = 7.4752 EKtot = 6.0129 EPtot = 1.4622 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4970 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9592 EAMBER (non-restraint) = -0.4970 ------------------------------------------------------------------------------ NSTEP = 7676 TIME(PS) = 7.676 TEMP(K) = 1009.78 PRESS = 0.0 Etot = 7.4901 EKtot = 6.0199 EPtot = 1.4702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9673 EAMBER (non-restraint) = -0.4972 ------------------------------------------------------------------------------ NSTEP = 7677 TIME(PS) = 7.677 TEMP(K) = 995.38 PRESS = 0.0 Etot = 7.4119 EKtot = 5.9340 EPtot = 1.4778 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9752 EAMBER (non-restraint) = -0.4973 ------------------------------------------------------------------------------ NSTEP = 7678 TIME(PS) = 7.678 TEMP(K) = 973.13 PRESS = 0.0 Etot = 7.2869 EKtot = 5.8014 EPtot = 1.4855 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4975 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9830 EAMBER (non-restraint) = -0.4975 ------------------------------------------------------------------------------ NSTEP = 7679 TIME(PS) = 7.679 TEMP(K) = 966.61 PRESS = 0.0 Etot = 7.2556 EKtot = 5.7625 EPtot = 1.4930 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4976 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9907 EAMBER (non-restraint) = -0.4976 ------------------------------------------------------------------------------ NSTEP = 7680 TIME(PS) = 7.680 TEMP(K) = 984.40 PRESS = 0.0 Etot = 7.3692 EKtot = 5.8686 EPtot = 1.5006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4978 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9984 EAMBER (non-restraint) = -0.4978 ------------------------------------------------------------------------------ NSTEP = 7681 TIME(PS) = 7.681 TEMP(K) = 998.18 PRESS = 0.0 Etot = 7.4591 EKtot = 5.9508 EPtot = 1.5083 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0063 EAMBER (non-restraint) = -0.4979 ------------------------------------------------------------------------------ NSTEP = 7682 TIME(PS) = 7.682 TEMP(K) = 1002.03 PRESS = 0.0 Etot = 7.4896 EKtot = 5.9737 EPtot = 1.5159 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4981 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0140 EAMBER (non-restraint) = -0.4981 ------------------------------------------------------------------------------ NSTEP = 7683 TIME(PS) = 7.683 TEMP(K) = 991.04 PRESS = 0.0 Etot = 7.4317 EKtot = 5.9081 EPtot = 1.5235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4982 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0217 EAMBER (non-restraint) = -0.4982 ------------------------------------------------------------------------------ NSTEP = 7684 TIME(PS) = 7.684 TEMP(K) = 988.10 PRESS = 0.0 Etot = 7.4218 EKtot = 5.8906 EPtot = 1.5312 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4983 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0295 EAMBER (non-restraint) = -0.4983 ------------------------------------------------------------------------------ NSTEP = 7685 TIME(PS) = 7.685 TEMP(K) = 1001.15 PRESS = 0.0 Etot = 7.5073 EKtot = 5.9684 EPtot = 1.5389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4984 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0373 EAMBER (non-restraint) = -0.4984 ------------------------------------------------------------------------------ NSTEP = 7686 TIME(PS) = 7.686 TEMP(K) = 999.43 PRESS = 0.0 Etot = 7.5049 EKtot = 5.9582 EPtot = 1.5467 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4985 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0453 EAMBER (non-restraint) = -0.4985 ------------------------------------------------------------------------------ NSTEP = 7687 TIME(PS) = 7.687 TEMP(K) = 995.33 PRESS = 0.0 Etot = 7.4881 EKtot = 5.9337 EPtot = 1.5544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0531 EAMBER (non-restraint) = -0.4987 ------------------------------------------------------------------------------ NSTEP = 7688 TIME(PS) = 7.688 TEMP(K) = 1000.46 PRESS = 0.0 Etot = 7.5265 EKtot = 5.9643 EPtot = 1.5622 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4988 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0609 EAMBER (non-restraint) = -0.4988 ------------------------------------------------------------------------------ NSTEP = 7689 TIME(PS) = 7.689 TEMP(K) = 1000.15 PRESS = 0.0 Etot = 7.5326 EKtot = 5.9625 EPtot = 1.5701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0690 EAMBER (non-restraint) = -0.4989 ------------------------------------------------------------------------------ NSTEP = 7690 TIME(PS) = 7.690 TEMP(K) = 1004.54 PRESS = 0.0 Etot = 7.5664 EKtot = 5.9886 EPtot = 1.5777 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4990 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0767 EAMBER (non-restraint) = -0.4990 ------------------------------------------------------------------------------ NSTEP = 7691 TIME(PS) = 7.691 TEMP(K) = 1000.97 PRESS = 0.0 Etot = 7.5529 EKtot = 5.9674 EPtot = 1.5855 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4991 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0846 EAMBER (non-restraint) = -0.4991 ------------------------------------------------------------------------------ NSTEP = 7692 TIME(PS) = 7.692 TEMP(K) = 975.10 PRESS = 0.0 Etot = 7.4067 EKtot = 5.8132 EPtot = 1.5935 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4991 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0927 EAMBER (non-restraint) = -0.4991 ------------------------------------------------------------------------------ NSTEP = 7693 TIME(PS) = 7.693 TEMP(K) = 953.68 PRESS = 0.0 Etot = 7.2867 EKtot = 5.6854 EPtot = 1.6012 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1005 EAMBER (non-restraint) = -0.4992 ------------------------------------------------------------------------------ NSTEP = 7694 TIME(PS) = 7.694 TEMP(K) = 928.38 PRESS = 0.0 Etot = 7.1436 EKtot = 5.5346 EPtot = 1.6090 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1083 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7695 TIME(PS) = 7.695 TEMP(K) = 913.30 PRESS = 0.0 Etot = 7.0614 EKtot = 5.4447 EPtot = 1.6167 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1160 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7696 TIME(PS) = 7.696 TEMP(K) = 923.44 PRESS = 0.0 Etot = 7.1294 EKtot = 5.5052 EPtot = 1.6242 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1237 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7697 TIME(PS) = 7.697 TEMP(K) = 922.77 PRESS = 0.0 Etot = 7.1333 EKtot = 5.5012 EPtot = 1.6321 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1316 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7698 TIME(PS) = 7.698 TEMP(K) = 907.64 PRESS = 0.0 Etot = 7.0510 EKtot = 5.4110 EPtot = 1.6400 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1395 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7699 TIME(PS) = 7.699 TEMP(K) = 906.91 PRESS = 0.0 Etot = 7.0543 EKtot = 5.4066 EPtot = 1.6477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1473 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 7.700 TEMP(K) = 897.83 PRESS = 0.0 Etot = 7.0079 EKtot = 5.3525 EPtot = 1.6554 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1551 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7701 TIME(PS) = 7.701 TEMP(K) = 868.76 PRESS = 0.0 Etot = 6.8423 EKtot = 5.1791 EPtot = 1.6632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1628 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7702 TIME(PS) = 7.702 TEMP(K) = 846.64 PRESS = 0.0 Etot = 6.7180 EKtot = 5.0473 EPtot = 1.6707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1704 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7703 TIME(PS) = 7.703 TEMP(K) = 841.62 PRESS = 0.0 Etot = 6.6954 EKtot = 5.0174 EPtot = 1.6781 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1778 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7704 TIME(PS) = 7.704 TEMP(K) = 867.24 PRESS = 0.0 Etot = 6.8557 EKtot = 5.1701 EPtot = 1.6855 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1853 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7705 TIME(PS) = 7.705 TEMP(K) = 879.67 PRESS = 0.0 Etot = 6.9373 EKtot = 5.2442 EPtot = 1.6931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1928 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7706 TIME(PS) = 7.706 TEMP(K) = 884.69 PRESS = 0.0 Etot = 6.9748 EKtot = 5.2741 EPtot = 1.7007 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2005 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7707 TIME(PS) = 7.707 TEMP(K) = 908.96 PRESS = 0.0 Etot = 7.1275 EKtot = 5.4189 EPtot = 1.7087 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2085 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7708 TIME(PS) = 7.708 TEMP(K) = 906.68 PRESS = 0.0 Etot = 7.1217 EKtot = 5.4052 EPtot = 1.7165 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2163 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7709 TIME(PS) = 7.709 TEMP(K) = 912.77 PRESS = 0.0 Etot = 7.1655 EKtot = 5.4416 EPtot = 1.7239 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2238 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7710 TIME(PS) = 7.710 TEMP(K) = 939.38 PRESS = 0.0 Etot = 7.3315 EKtot = 5.6002 EPtot = 1.7313 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2312 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7711 TIME(PS) = 7.711 TEMP(K) = 926.17 PRESS = 0.0 Etot = 7.2600 EKtot = 5.5214 EPtot = 1.7386 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2385 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7712 TIME(PS) = 7.712 TEMP(K) = 904.04 PRESS = 0.0 Etot = 7.1352 EKtot = 5.3895 EPtot = 1.7457 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2456 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7713 TIME(PS) = 7.713 TEMP(K) = 888.05 PRESS = 0.0 Etot = 7.0468 EKtot = 5.2942 EPtot = 1.7527 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2526 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7714 TIME(PS) = 7.714 TEMP(K) = 860.21 PRESS = 0.0 Etot = 6.8875 EKtot = 5.1282 EPtot = 1.7593 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2593 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7715 TIME(PS) = 7.715 TEMP(K) = 837.02 PRESS = 0.0 Etot = 6.7559 EKtot = 4.9900 EPtot = 1.7659 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2659 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7716 TIME(PS) = 7.716 TEMP(K) = 829.50 PRESS = 0.0 Etot = 6.7174 EKtot = 4.9451 EPtot = 1.7722 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2722 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7717 TIME(PS) = 7.717 TEMP(K) = 821.33 PRESS = 0.0 Etot = 6.6747 EKtot = 4.8964 EPtot = 1.7782 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2782 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7718 TIME(PS) = 7.718 TEMP(K) = 784.72 PRESS = 0.0 Etot = 6.4623 EKtot = 4.6782 EPtot = 1.7841 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2841 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7719 TIME(PS) = 7.719 TEMP(K) = 764.23 PRESS = 0.0 Etot = 6.3458 EKtot = 4.5560 EPtot = 1.7898 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2897 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7720 TIME(PS) = 7.720 TEMP(K) = 763.94 PRESS = 0.0 Etot = 6.3499 EKtot = 4.5543 EPtot = 1.7957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2956 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7721 TIME(PS) = 7.721 TEMP(K) = 755.96 PRESS = 0.0 Etot = 6.3082 EKtot = 4.5067 EPtot = 1.8014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3014 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7722 TIME(PS) = 7.722 TEMP(K) = 752.76 PRESS = 0.0 Etot = 6.2949 EKtot = 4.4876 EPtot = 1.8073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3072 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7723 TIME(PS) = 7.723 TEMP(K) = 738.24 PRESS = 0.0 Etot = 6.2142 EKtot = 4.4011 EPtot = 1.8131 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3131 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7724 TIME(PS) = 7.724 TEMP(K) = 724.63 PRESS = 0.0 Etot = 6.1390 EKtot = 4.3200 EPtot = 1.8190 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3189 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7725 TIME(PS) = 7.725 TEMP(K) = 725.49 PRESS = 0.0 Etot = 6.1497 EKtot = 4.3251 EPtot = 1.8247 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3246 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7726 TIME(PS) = 7.726 TEMP(K) = 731.96 PRESS = 0.0 Etot = 6.1938 EKtot = 4.3636 EPtot = 1.8302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3301 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7727 TIME(PS) = 7.727 TEMP(K) = 731.54 PRESS = 0.0 Etot = 6.1967 EKtot = 4.3611 EPtot = 1.8356 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3355 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7728 TIME(PS) = 7.728 TEMP(K) = 714.94 PRESS = 0.0 Etot = 6.1030 EKtot = 4.2621 EPtot = 1.8409 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3408 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7729 TIME(PS) = 7.729 TEMP(K) = 704.54 PRESS = 0.0 Etot = 6.0467 EKtot = 4.2002 EPtot = 1.8465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3464 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7730 TIME(PS) = 7.730 TEMP(K) = 718.80 PRESS = 0.0 Etot = 6.1373 EKtot = 4.2852 EPtot = 1.8522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3521 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7731 TIME(PS) = 7.731 TEMP(K) = 739.33 PRESS = 0.0 Etot = 6.2657 EKtot = 4.4076 EPtot = 1.8581 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3581 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7732 TIME(PS) = 7.732 TEMP(K) = 764.25 PRESS = 0.0 Etot = 6.4204 EKtot = 4.5561 EPtot = 1.8642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3642 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7733 TIME(PS) = 7.733 TEMP(K) = 793.29 PRESS = 0.0 Etot = 6.5997 EKtot = 4.7293 EPtot = 1.8705 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3704 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7734 TIME(PS) = 7.734 TEMP(K) = 813.37 PRESS = 0.0 Etot = 6.7257 EKtot = 4.8489 EPtot = 1.8768 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3767 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7735 TIME(PS) = 7.735 TEMP(K) = 825.25 PRESS = 0.0 Etot = 6.8033 EKtot = 4.9198 EPtot = 1.8836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3835 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7736 TIME(PS) = 7.736 TEMP(K) = 830.61 PRESS = 0.0 Etot = 6.8417 EKtot = 4.9518 EPtot = 1.8899 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3899 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7737 TIME(PS) = 7.737 TEMP(K) = 820.42 PRESS = 0.0 Etot = 6.7872 EKtot = 4.8910 EPtot = 1.8963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3962 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7738 TIME(PS) = 7.738 TEMP(K) = 809.03 PRESS = 0.0 Etot = 6.7254 EKtot = 4.8231 EPtot = 1.9023 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4023 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7739 TIME(PS) = 7.739 TEMP(K) = 814.91 PRESS = 0.0 Etot = 6.7665 EKtot = 4.8582 EPtot = 1.9083 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4082 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7740 TIME(PS) = 7.740 TEMP(K) = 831.63 PRESS = 0.0 Etot = 6.8721 EKtot = 4.9578 EPtot = 1.9143 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4142 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7741 TIME(PS) = 7.741 TEMP(K) = 815.76 PRESS = 0.0 Etot = 6.7836 EKtot = 4.8632 EPtot = 1.9204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4203 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7742 TIME(PS) = 7.742 TEMP(K) = 798.71 PRESS = 0.0 Etot = 6.6880 EKtot = 4.7616 EPtot = 1.9265 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4264 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7743 TIME(PS) = 7.743 TEMP(K) = 805.47 PRESS = 0.0 Etot = 6.7347 EKtot = 4.8019 EPtot = 1.9328 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4327 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7744 TIME(PS) = 7.744 TEMP(K) = 811.08 PRESS = 0.0 Etot = 6.7743 EKtot = 4.8353 EPtot = 1.9390 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4389 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7745 TIME(PS) = 7.745 TEMP(K) = 803.17 PRESS = 0.0 Etot = 6.7338 EKtot = 4.7882 EPtot = 1.9456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4456 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7746 TIME(PS) = 7.746 TEMP(K) = 766.38 PRESS = 0.0 Etot = 6.5207 EKtot = 4.5688 EPtot = 1.9519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4518 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7747 TIME(PS) = 7.747 TEMP(K) = 748.95 PRESS = 0.0 Etot = 6.4228 EKtot = 4.4649 EPtot = 1.9579 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4578 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7748 TIME(PS) = 7.748 TEMP(K) = 747.91 PRESS = 0.0 Etot = 6.4226 EKtot = 4.4587 EPtot = 1.9639 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4638 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7749 TIME(PS) = 7.749 TEMP(K) = 733.13 PRESS = 0.0 Etot = 6.3405 EKtot = 4.3706 EPtot = 1.9699 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4698 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7750 TIME(PS) = 7.750 TEMP(K) = 704.26 PRESS = 0.0 Etot = 6.1743 EKtot = 4.1985 EPtot = 1.9758 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4757 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7751 TIME(PS) = 7.751 TEMP(K) = 689.93 PRESS = 0.0 Etot = 6.0946 EKtot = 4.1131 EPtot = 1.9815 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4814 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7752 TIME(PS) = 7.752 TEMP(K) = 687.95 PRESS = 0.0 Etot = 6.0884 EKtot = 4.1013 EPtot = 1.9872 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4871 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7753 TIME(PS) = 7.753 TEMP(K) = 677.29 PRESS = 0.0 Etot = 6.0307 EKtot = 4.0377 EPtot = 1.9930 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4929 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7754 TIME(PS) = 7.754 TEMP(K) = 673.28 PRESS = 0.0 Etot = 6.0125 EKtot = 4.0138 EPtot = 1.9987 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4987 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7755 TIME(PS) = 7.755 TEMP(K) = 662.40 PRESS = 0.0 Etot = 5.9533 EKtot = 3.9490 EPtot = 2.0044 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5043 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7756 TIME(PS) = 7.756 TEMP(K) = 650.94 PRESS = 0.0 Etot = 5.8907 EKtot = 3.8806 EPtot = 2.0101 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5100 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7757 TIME(PS) = 7.757 TEMP(K) = 656.94 PRESS = 0.0 Etot = 5.9324 EKtot = 3.9164 EPtot = 2.0160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5159 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7758 TIME(PS) = 7.758 TEMP(K) = 657.52 PRESS = 0.0 Etot = 5.9417 EKtot = 3.9199 EPtot = 2.0219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5218 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7759 TIME(PS) = 7.759 TEMP(K) = 640.90 PRESS = 0.0 Etot = 5.8485 EKtot = 3.8208 EPtot = 2.0278 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5277 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7760 TIME(PS) = 7.760 TEMP(K) = 625.92 PRESS = 0.0 Etot = 5.7650 EKtot = 3.7315 EPtot = 2.0335 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5334 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7761 TIME(PS) = 7.761 TEMP(K) = 632.88 PRESS = 0.0 Etot = 5.8121 EKtot = 3.7729 EPtot = 2.0392 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5391 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7762 TIME(PS) = 7.762 TEMP(K) = 653.81 PRESS = 0.0 Etot = 5.9428 EKtot = 3.8978 EPtot = 2.0450 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5450 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7763 TIME(PS) = 7.763 TEMP(K) = 685.72 PRESS = 0.0 Etot = 6.1390 EKtot = 4.0880 EPtot = 2.0511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5510 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7764 TIME(PS) = 7.764 TEMP(K) = 691.28 PRESS = 0.0 Etot = 6.1785 EKtot = 4.1211 EPtot = 2.0574 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5573 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7765 TIME(PS) = 7.765 TEMP(K) = 681.90 PRESS = 0.0 Etot = 6.1289 EKtot = 4.0652 EPtot = 2.0637 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5636 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7766 TIME(PS) = 7.766 TEMP(K) = 689.47 PRESS = 0.0 Etot = 6.1804 EKtot = 4.1103 EPtot = 2.0701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5700 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7767 TIME(PS) = 7.767 TEMP(K) = 710.10 PRESS = 0.0 Etot = 6.3100 EKtot = 4.2333 EPtot = 2.0767 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5767 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7768 TIME(PS) = 7.768 TEMP(K) = 717.98 PRESS = 0.0 Etot = 6.3640 EKtot = 4.2803 EPtot = 2.0837 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5836 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7769 TIME(PS) = 7.769 TEMP(K) = 700.86 PRESS = 0.0 Etot = 6.2687 EKtot = 4.1782 EPtot = 2.0904 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5904 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7770 TIME(PS) = 7.770 TEMP(K) = 697.03 PRESS = 0.0 Etot = 6.2526 EKtot = 4.1554 EPtot = 2.0972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5971 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7771 TIME(PS) = 7.771 TEMP(K) = 700.59 PRESS = 0.0 Etot = 6.2809 EKtot = 4.1766 EPtot = 2.1042 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6042 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7772 TIME(PS) = 7.772 TEMP(K) = 706.42 PRESS = 0.0 Etot = 6.3225 EKtot = 4.2114 EPtot = 2.1112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6111 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7773 TIME(PS) = 7.773 TEMP(K) = 702.33 PRESS = 0.0 Etot = 6.3054 EKtot = 4.1870 EPtot = 2.1184 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6184 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7774 TIME(PS) = 7.774 TEMP(K) = 687.73 PRESS = 0.0 Etot = 6.2254 EKtot = 4.1000 EPtot = 2.1254 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6254 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7775 TIME(PS) = 7.775 TEMP(K) = 690.22 PRESS = 0.0 Etot = 6.2474 EKtot = 4.1148 EPtot = 2.1326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6326 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7776 TIME(PS) = 7.776 TEMP(K) = 688.27 PRESS = 0.0 Etot = 6.2430 EKtot = 4.1032 EPtot = 2.1398 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6398 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7777 TIME(PS) = 7.777 TEMP(K) = 686.64 PRESS = 0.0 Etot = 6.2404 EKtot = 4.0935 EPtot = 2.1469 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6469 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7778 TIME(PS) = 7.778 TEMP(K) = 687.20 PRESS = 0.0 Etot = 6.2510 EKtot = 4.0968 EPtot = 2.1542 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6542 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7779 TIME(PS) = 7.779 TEMP(K) = 677.52 PRESS = 0.0 Etot = 6.2005 EKtot = 4.0391 EPtot = 2.1614 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6614 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7780 TIME(PS) = 7.780 TEMP(K) = 664.95 PRESS = 0.0 Etot = 6.1327 EKtot = 3.9641 EPtot = 2.1686 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6686 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7781 TIME(PS) = 7.781 TEMP(K) = 628.51 PRESS = 0.0 Etot = 5.9226 EKtot = 3.7469 EPtot = 2.1757 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6757 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7782 TIME(PS) = 7.782 TEMP(K) = 610.77 PRESS = 0.0 Etot = 5.8236 EKtot = 3.6411 EPtot = 2.1825 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6825 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7783 TIME(PS) = 7.783 TEMP(K) = 625.02 PRESS = 0.0 Etot = 5.9153 EKtot = 3.7261 EPtot = 2.1892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6892 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7784 TIME(PS) = 7.784 TEMP(K) = 628.37 PRESS = 0.0 Etot = 5.9421 EKtot = 3.7460 EPtot = 2.1961 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6961 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7785 TIME(PS) = 7.785 TEMP(K) = 610.84 PRESS = 0.0 Etot = 5.8444 EKtot = 3.6416 EPtot = 2.2028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7028 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7786 TIME(PS) = 7.786 TEMP(K) = 595.57 PRESS = 0.0 Etot = 5.7603 EKtot = 3.5505 EPtot = 2.2097 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7097 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7787 TIME(PS) = 7.787 TEMP(K) = 587.33 PRESS = 0.0 Etot = 5.7181 EKtot = 3.5014 EPtot = 2.2166 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7166 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7788 TIME(PS) = 7.788 TEMP(K) = 569.70 PRESS = 0.0 Etot = 5.6197 EKtot = 3.3963 EPtot = 2.2233 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7233 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7789 TIME(PS) = 7.789 TEMP(K) = 550.82 PRESS = 0.0 Etot = 5.5136 EKtot = 3.2837 EPtot = 2.2299 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7299 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7790 TIME(PS) = 7.790 TEMP(K) = 547.89 PRESS = 0.0 Etot = 5.5027 EKtot = 3.2663 EPtot = 2.2364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7363 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7791 TIME(PS) = 7.791 TEMP(K) = 571.34 PRESS = 0.0 Etot = 5.6491 EKtot = 3.4061 EPtot = 2.2430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7429 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7792 TIME(PS) = 7.792 TEMP(K) = 581.25 PRESS = 0.0 Etot = 5.7151 EKtot = 3.4652 EPtot = 2.2499 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7499 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7793 TIME(PS) = 7.793 TEMP(K) = 560.15 PRESS = 0.0 Etot = 5.5959 EKtot = 3.3394 EPtot = 2.2565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7565 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7794 TIME(PS) = 7.794 TEMP(K) = 558.54 PRESS = 0.0 Etot = 5.5927 EKtot = 3.3298 EPtot = 2.2629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7628 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7795 TIME(PS) = 7.795 TEMP(K) = 578.94 PRESS = 0.0 Etot = 5.7208 EKtot = 3.4514 EPtot = 2.2694 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7693 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7796 TIME(PS) = 7.796 TEMP(K) = 574.85 PRESS = 0.0 Etot = 5.7031 EKtot = 3.4270 EPtot = 2.2761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7760 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7797 TIME(PS) = 7.797 TEMP(K) = 579.40 PRESS = 0.0 Etot = 5.7368 EKtot = 3.4541 EPtot = 2.2827 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7826 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7798 TIME(PS) = 7.798 TEMP(K) = 605.93 PRESS = 0.0 Etot = 5.9019 EKtot = 3.6123 EPtot = 2.2896 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7894 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7799 TIME(PS) = 7.799 TEMP(K) = 626.56 PRESS = 0.0 Etot = 6.0317 EKtot = 3.7353 EPtot = 2.2965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7963 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 7.800 TEMP(K) = 649.17 PRESS = 0.0 Etot = 6.1735 EKtot = 3.8701 EPtot = 2.3034 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8032 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7801 TIME(PS) = 7.801 TEMP(K) = 671.30 PRESS = 0.0 Etot = 6.3123 EKtot = 4.0020 EPtot = 2.3103 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8101 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7802 TIME(PS) = 7.802 TEMP(K) = 682.17 PRESS = 0.0 Etot = 6.3843 EKtot = 4.0668 EPtot = 2.3175 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8173 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7803 TIME(PS) = 7.803 TEMP(K) = 676.96 PRESS = 0.0 Etot = 6.3604 EKtot = 4.0358 EPtot = 2.3246 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8244 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7804 TIME(PS) = 7.804 TEMP(K) = 682.26 PRESS = 0.0 Etot = 6.3989 EKtot = 4.0673 EPtot = 2.3315 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8313 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7805 TIME(PS) = 7.805 TEMP(K) = 695.65 PRESS = 0.0 Etot = 6.4859 EKtot = 4.1472 EPtot = 2.3387 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8384 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7806 TIME(PS) = 7.806 TEMP(K) = 717.56 PRESS = 0.0 Etot = 6.6234 EKtot = 4.2778 EPtot = 2.3456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8453 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7807 TIME(PS) = 7.807 TEMP(K) = 715.00 PRESS = 0.0 Etot = 6.6153 EKtot = 4.2626 EPtot = 2.3527 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8525 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7808 TIME(PS) = 7.808 TEMP(K) = 693.67 PRESS = 0.0 Etot = 6.4952 EKtot = 4.1354 EPtot = 2.3598 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8595 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7809 TIME(PS) = 7.809 TEMP(K) = 710.06 PRESS = 0.0 Etot = 6.5999 EKtot = 4.2331 EPtot = 2.3669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8666 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7810 TIME(PS) = 7.810 TEMP(K) = 724.12 PRESS = 0.0 Etot = 6.6909 EKtot = 4.3169 EPtot = 2.3739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8736 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7811 TIME(PS) = 7.811 TEMP(K) = 709.64 PRESS = 0.0 Etot = 6.6115 EKtot = 4.2305 EPtot = 2.3809 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8806 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7812 TIME(PS) = 7.812 TEMP(K) = 708.43 PRESS = 0.0 Etot = 6.6115 EKtot = 4.2233 EPtot = 2.3881 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8878 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7813 TIME(PS) = 7.813 TEMP(K) = 709.57 PRESS = 0.0 Etot = 6.6256 EKtot = 4.2302 EPtot = 2.3955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8951 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7814 TIME(PS) = 7.814 TEMP(K) = 704.59 PRESS = 0.0 Etot = 6.6033 EKtot = 4.2004 EPtot = 2.4029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9025 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7815 TIME(PS) = 7.815 TEMP(K) = 719.73 PRESS = 0.0 Etot = 6.7011 EKtot = 4.2907 EPtot = 2.4104 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9100 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7816 TIME(PS) = 7.816 TEMP(K) = 731.45 PRESS = 0.0 Etot = 6.7790 EKtot = 4.3606 EPtot = 2.4184 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9179 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7817 TIME(PS) = 7.817 TEMP(K) = 739.85 PRESS = 0.0 Etot = 6.8371 EKtot = 4.4107 EPtot = 2.4264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9260 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7818 TIME(PS) = 7.818 TEMP(K) = 756.77 PRESS = 0.0 Etot = 6.9459 EKtot = 4.5115 EPtot = 2.4343 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9338 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7819 TIME(PS) = 7.819 TEMP(K) = 774.23 PRESS = 0.0 Etot = 7.0580 EKtot = 4.6157 EPtot = 2.4423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9418 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7820 TIME(PS) = 7.820 TEMP(K) = 790.96 PRESS = 0.0 Etot = 7.1658 EKtot = 4.7154 EPtot = 2.4504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9499 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7821 TIME(PS) = 7.821 TEMP(K) = 780.07 PRESS = 0.0 Etot = 7.1091 EKtot = 4.6505 EPtot = 2.4586 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9581 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7822 TIME(PS) = 7.822 TEMP(K) = 758.89 PRESS = 0.0 Etot = 6.9907 EKtot = 4.5242 EPtot = 2.4666 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9661 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7823 TIME(PS) = 7.823 TEMP(K) = 767.68 PRESS = 0.0 Etot = 7.0511 EKtot = 4.5766 EPtot = 2.4745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9740 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7824 TIME(PS) = 7.824 TEMP(K) = 774.63 PRESS = 0.0 Etot = 7.1009 EKtot = 4.6180 EPtot = 2.4829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9823 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7825 TIME(PS) = 7.825 TEMP(K) = 770.87 PRESS = 0.0 Etot = 7.0868 EKtot = 4.5956 EPtot = 2.4911 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9906 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7826 TIME(PS) = 7.826 TEMP(K) = 769.08 PRESS = 0.0 Etot = 7.0840 EKtot = 4.5849 EPtot = 2.4990 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9984 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7827 TIME(PS) = 7.827 TEMP(K) = 787.09 PRESS = 0.0 Etot = 7.1993 EKtot = 4.6923 EPtot = 2.5070 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0064 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7828 TIME(PS) = 7.828 TEMP(K) = 811.24 PRESS = 0.0 Etot = 7.3517 EKtot = 4.8363 EPtot = 2.5154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0147 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7829 TIME(PS) = 7.829 TEMP(K) = 824.96 PRESS = 0.0 Etot = 7.4417 EKtot = 4.9181 EPtot = 2.5236 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0230 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7830 TIME(PS) = 7.830 TEMP(K) = 830.30 PRESS = 0.0 Etot = 7.4820 EKtot = 4.9499 EPtot = 2.5321 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0315 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7831 TIME(PS) = 7.831 TEMP(K) = 833.13 PRESS = 0.0 Etot = 7.5071 EKtot = 4.9668 EPtot = 2.5403 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0397 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7832 TIME(PS) = 7.832 TEMP(K) = 844.88 PRESS = 0.0 Etot = 7.5856 EKtot = 5.0368 EPtot = 2.5487 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0481 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7833 TIME(PS) = 7.833 TEMP(K) = 846.31 PRESS = 0.0 Etot = 7.6023 EKtot = 5.0453 EPtot = 2.5570 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0563 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7834 TIME(PS) = 7.834 TEMP(K) = 838.52 PRESS = 0.0 Etot = 7.5643 EKtot = 4.9989 EPtot = 2.5653 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0646 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7835 TIME(PS) = 7.835 TEMP(K) = 842.62 PRESS = 0.0 Etot = 7.5968 EKtot = 5.0234 EPtot = 2.5734 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0727 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7836 TIME(PS) = 7.836 TEMP(K) = 861.44 PRESS = 0.0 Etot = 7.7171 EKtot = 5.1356 EPtot = 2.5815 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0808 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7837 TIME(PS) = 7.837 TEMP(K) = 853.57 PRESS = 0.0 Etot = 7.6781 EKtot = 5.0886 EPtot = 2.5895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0888 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7838 TIME(PS) = 7.838 TEMP(K) = 821.02 PRESS = 0.0 Etot = 7.4919 EKtot = 4.8946 EPtot = 2.5973 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0967 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7839 TIME(PS) = 7.839 TEMP(K) = 804.56 PRESS = 0.0 Etot = 7.4015 EKtot = 4.7964 EPtot = 2.6051 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1044 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7840 TIME(PS) = 7.840 TEMP(K) = 806.28 PRESS = 0.0 Etot = 7.4197 EKtot = 4.8067 EPtot = 2.6130 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1123 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7841 TIME(PS) = 7.841 TEMP(K) = 812.17 PRESS = 0.0 Etot = 7.4629 EKtot = 4.8418 EPtot = 2.6210 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1203 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7842 TIME(PS) = 7.842 TEMP(K) = 832.53 PRESS = 0.0 Etot = 7.5924 EKtot = 4.9632 EPtot = 2.6292 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1285 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7843 TIME(PS) = 7.843 TEMP(K) = 857.68 PRESS = 0.0 Etot = 7.7503 EKtot = 5.1131 EPtot = 2.6372 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1365 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7844 TIME(PS) = 7.844 TEMP(K) = 868.86 PRESS = 0.0 Etot = 7.8251 EKtot = 5.1798 EPtot = 2.6453 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1446 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7845 TIME(PS) = 7.845 TEMP(K) = 874.99 PRESS = 0.0 Etot = 7.8702 EKtot = 5.2163 EPtot = 2.6539 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1532 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7846 TIME(PS) = 7.846 TEMP(K) = 869.01 PRESS = 0.0 Etot = 7.8430 EKtot = 5.1807 EPtot = 2.6624 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1617 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7847 TIME(PS) = 7.847 TEMP(K) = 881.40 PRESS = 0.0 Etot = 7.9253 EKtot = 5.2546 EPtot = 2.6708 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1701 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7848 TIME(PS) = 7.848 TEMP(K) = 896.19 PRESS = 0.0 Etot = 8.0222 EKtot = 5.3427 EPtot = 2.6795 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1788 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7849 TIME(PS) = 7.849 TEMP(K) = 877.80 PRESS = 0.0 Etot = 7.9212 EKtot = 5.2331 EPtot = 2.6881 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1875 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7850 TIME(PS) = 7.850 TEMP(K) = 840.65 PRESS = 0.0 Etot = 7.7080 EKtot = 5.0116 EPtot = 2.6964 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1958 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7851 TIME(PS) = 7.851 TEMP(K) = 823.87 PRESS = 0.0 Etot = 7.6162 EKtot = 4.9116 EPtot = 2.7046 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2040 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7852 TIME(PS) = 7.852 TEMP(K) = 850.40 PRESS = 0.0 Etot = 7.7827 EKtot = 5.0697 EPtot = 2.7130 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2124 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7853 TIME(PS) = 7.853 TEMP(K) = 890.48 PRESS = 0.0 Etot = 8.0302 EKtot = 5.3087 EPtot = 2.7215 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2209 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7854 TIME(PS) = 7.854 TEMP(K) = 913.70 PRESS = 0.0 Etot = 8.1775 EKtot = 5.4471 EPtot = 2.7304 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2298 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7855 TIME(PS) = 7.855 TEMP(K) = 919.52 PRESS = 0.0 Etot = 8.2210 EKtot = 5.4818 EPtot = 2.7392 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2387 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7856 TIME(PS) = 7.856 TEMP(K) = 929.96 PRESS = 0.0 Etot = 8.2924 EKtot = 5.5440 EPtot = 2.7483 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2478 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7857 TIME(PS) = 7.857 TEMP(K) = 907.65 PRESS = 0.0 Etot = 8.1684 EKtot = 5.4110 EPtot = 2.7574 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2569 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7858 TIME(PS) = 7.858 TEMP(K) = 879.13 PRESS = 0.0 Etot = 8.0073 EKtot = 5.2410 EPtot = 2.7663 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2657 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7859 TIME(PS) = 7.859 TEMP(K) = 856.91 PRESS = 0.0 Etot = 7.8836 EKtot = 5.1085 EPtot = 2.7750 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2745 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7860 TIME(PS) = 7.860 TEMP(K) = 829.26 PRESS = 0.0 Etot = 7.7274 EKtot = 4.9437 EPtot = 2.7837 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2832 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7861 TIME(PS) = 7.861 TEMP(K) = 815.27 PRESS = 0.0 Etot = 7.6526 EKtot = 4.8603 EPtot = 2.7923 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2919 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7862 TIME(PS) = 7.862 TEMP(K) = 805.32 PRESS = 0.0 Etot = 7.6018 EKtot = 4.8010 EPtot = 2.8009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3004 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7863 TIME(PS) = 7.863 TEMP(K) = 800.49 PRESS = 0.0 Etot = 7.5815 EKtot = 4.7722 EPtot = 2.8093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3088 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7864 TIME(PS) = 7.864 TEMP(K) = 786.31 PRESS = 0.0 Etot = 7.5051 EKtot = 4.6876 EPtot = 2.8175 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3170 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7865 TIME(PS) = 7.865 TEMP(K) = 768.45 PRESS = 0.0 Etot = 7.4067 EKtot = 4.5811 EPtot = 2.8255 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3251 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7866 TIME(PS) = 7.866 TEMP(K) = 754.99 PRESS = 0.0 Etot = 7.3345 EKtot = 4.5009 EPtot = 2.8336 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3331 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7867 TIME(PS) = 7.867 TEMP(K) = 742.79 PRESS = 0.0 Etot = 7.2698 EKtot = 4.4282 EPtot = 2.8416 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3412 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7868 TIME(PS) = 7.868 TEMP(K) = 757.66 PRESS = 0.0 Etot = 7.3665 EKtot = 4.5168 EPtot = 2.8497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3493 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7869 TIME(PS) = 7.869 TEMP(K) = 781.06 PRESS = 0.0 Etot = 7.5142 EKtot = 4.6564 EPtot = 2.8578 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3574 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7870 TIME(PS) = 7.870 TEMP(K) = 788.69 PRESS = 0.0 Etot = 7.5680 EKtot = 4.7018 EPtot = 2.8662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3658 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7871 TIME(PS) = 7.871 TEMP(K) = 791.56 PRESS = 0.0 Etot = 7.5935 EKtot = 4.7189 EPtot = 2.8745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3741 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7872 TIME(PS) = 7.872 TEMP(K) = 776.47 PRESS = 0.0 Etot = 7.5118 EKtot = 4.6290 EPtot = 2.8828 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3824 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7873 TIME(PS) = 7.873 TEMP(K) = 775.03 PRESS = 0.0 Etot = 7.5112 EKtot = 4.6204 EPtot = 2.8908 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3904 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7874 TIME(PS) = 7.874 TEMP(K) = 769.29 PRESS = 0.0 Etot = 7.4853 EKtot = 4.5862 EPtot = 2.8991 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3987 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7875 TIME(PS) = 7.875 TEMP(K) = 758.08 PRESS = 0.0 Etot = 7.4265 EKtot = 4.5194 EPtot = 2.9071 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4067 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7876 TIME(PS) = 7.876 TEMP(K) = 767.80 PRESS = 0.0 Etot = 7.4927 EKtot = 4.5773 EPtot = 2.9154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4150 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7877 TIME(PS) = 7.877 TEMP(K) = 775.05 PRESS = 0.0 Etot = 7.5444 EKtot = 4.6205 EPtot = 2.9239 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4235 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7878 TIME(PS) = 7.878 TEMP(K) = 782.16 PRESS = 0.0 Etot = 7.5950 EKtot = 4.6629 EPtot = 2.9321 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4316 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7879 TIME(PS) = 7.879 TEMP(K) = 757.63 PRESS = 0.0 Etot = 7.4568 EKtot = 4.5167 EPtot = 2.9402 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4397 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7880 TIME(PS) = 7.880 TEMP(K) = 727.44 PRESS = 0.0 Etot = 7.2846 EKtot = 4.3367 EPtot = 2.9479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4475 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7881 TIME(PS) = 7.881 TEMP(K) = 737.97 PRESS = 0.0 Etot = 7.3551 EKtot = 4.3995 EPtot = 2.9556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4552 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7882 TIME(PS) = 7.882 TEMP(K) = 743.55 PRESS = 0.0 Etot = 7.3963 EKtot = 4.4327 EPtot = 2.9636 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4631 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7883 TIME(PS) = 7.883 TEMP(K) = 737.11 PRESS = 0.0 Etot = 7.3655 EKtot = 4.3943 EPtot = 2.9712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4707 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7884 TIME(PS) = 7.884 TEMP(K) = 749.85 PRESS = 0.0 Etot = 7.4489 EKtot = 4.4703 EPtot = 2.9786 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4782 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7885 TIME(PS) = 7.885 TEMP(K) = 756.36 PRESS = 0.0 Etot = 7.4949 EKtot = 4.5091 EPtot = 2.9858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4854 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7886 TIME(PS) = 7.886 TEMP(K) = 740.68 PRESS = 0.0 Etot = 7.4084 EKtot = 4.4156 EPtot = 2.9928 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4923 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7887 TIME(PS) = 7.887 TEMP(K) = 708.93 PRESS = 0.0 Etot = 7.2262 EKtot = 4.2264 EPtot = 2.9999 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4994 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7888 TIME(PS) = 7.888 TEMP(K) = 672.57 PRESS = 0.0 Etot = 7.0164 EKtot = 4.0095 EPtot = 3.0069 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5064 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7889 TIME(PS) = 7.889 TEMP(K) = 651.59 PRESS = 0.0 Etot = 6.8980 EKtot = 3.8845 EPtot = 3.0135 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5131 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7890 TIME(PS) = 7.890 TEMP(K) = 622.52 PRESS = 0.0 Etot = 6.7312 EKtot = 3.7112 EPtot = 3.0200 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5195 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7891 TIME(PS) = 7.891 TEMP(K) = 598.72 PRESS = 0.0 Etot = 6.5955 EKtot = 3.5693 EPtot = 3.0262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5258 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7892 TIME(PS) = 7.892 TEMP(K) = 600.96 PRESS = 0.0 Etot = 6.6150 EKtot = 3.5827 EPtot = 3.0323 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5319 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7893 TIME(PS) = 7.893 TEMP(K) = 587.96 PRESS = 0.0 Etot = 6.5439 EKtot = 3.5052 EPtot = 3.0387 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5382 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7894 TIME(PS) = 7.894 TEMP(K) = 571.47 PRESS = 0.0 Etot = 6.4519 EKtot = 3.4069 EPtot = 3.0450 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5445 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7895 TIME(PS) = 7.895 TEMP(K) = 570.50 PRESS = 0.0 Etot = 6.4529 EKtot = 3.4011 EPtot = 3.0518 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5514 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7896 TIME(PS) = 7.896 TEMP(K) = 564.98 PRESS = 0.0 Etot = 6.4266 EKtot = 3.3682 EPtot = 3.0584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5580 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7897 TIME(PS) = 7.897 TEMP(K) = 553.29 PRESS = 0.0 Etot = 6.3635 EKtot = 3.2985 EPtot = 3.0650 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5646 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7898 TIME(PS) = 7.898 TEMP(K) = 541.41 PRESS = 0.0 Etot = 6.2994 EKtot = 3.2277 EPtot = 3.0718 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5713 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7899 TIME(PS) = 7.899 TEMP(K) = 537.40 PRESS = 0.0 Etot = 6.2824 EKtot = 3.2038 EPtot = 3.0787 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5782 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 7.900 TEMP(K) = 545.21 PRESS = 0.0 Etot = 6.3357 EKtot = 3.2503 EPtot = 3.0854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5849 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7901 TIME(PS) = 7.901 TEMP(K) = 542.66 PRESS = 0.0 Etot = 6.3271 EKtot = 3.2351 EPtot = 3.0920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5915 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7902 TIME(PS) = 7.902 TEMP(K) = 550.11 PRESS = 0.0 Etot = 6.3779 EKtot = 3.2795 EPtot = 3.0984 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5978 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7903 TIME(PS) = 7.903 TEMP(K) = 554.45 PRESS = 0.0 Etot = 6.4104 EKtot = 3.3054 EPtot = 3.1050 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6044 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7904 TIME(PS) = 7.904 TEMP(K) = 534.41 PRESS = 0.0 Etot = 6.2972 EKtot = 3.1859 EPtot = 3.1113 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6107 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7905 TIME(PS) = 7.905 TEMP(K) = 522.82 PRESS = 0.0 Etot = 6.2341 EKtot = 3.1168 EPtot = 3.1173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6167 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7906 TIME(PS) = 7.906 TEMP(K) = 507.88 PRESS = 0.0 Etot = 6.1509 EKtot = 3.0278 EPtot = 3.1231 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6225 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7907 TIME(PS) = 7.907 TEMP(K) = 507.28 PRESS = 0.0 Etot = 6.1529 EKtot = 3.0242 EPtot = 3.1287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6281 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7908 TIME(PS) = 7.908 TEMP(K) = 522.94 PRESS = 0.0 Etot = 6.2520 EKtot = 3.1175 EPtot = 3.1344 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6338 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7909 TIME(PS) = 7.909 TEMP(K) = 510.20 PRESS = 0.0 Etot = 6.1820 EKtot = 3.0416 EPtot = 3.1404 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6398 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7910 TIME(PS) = 7.910 TEMP(K) = 477.16 PRESS = 0.0 Etot = 5.9909 EKtot = 2.8447 EPtot = 3.1462 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6455 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7911 TIME(PS) = 7.911 TEMP(K) = 449.01 PRESS = 0.0 Etot = 5.8288 EKtot = 2.6768 EPtot = 3.1520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6513 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7912 TIME(PS) = 7.912 TEMP(K) = 437.27 PRESS = 0.0 Etot = 5.7644 EKtot = 2.6068 EPtot = 3.1576 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6569 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7913 TIME(PS) = 7.913 TEMP(K) = 424.27 PRESS = 0.0 Etot = 5.6927 EKtot = 2.5293 EPtot = 3.1633 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6626 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7914 TIME(PS) = 7.914 TEMP(K) = 401.75 PRESS = 0.0 Etot = 5.5639 EKtot = 2.3951 EPtot = 3.1689 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6681 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7915 TIME(PS) = 7.915 TEMP(K) = 376.07 PRESS = 0.0 Etot = 5.4157 EKtot = 2.2420 EPtot = 3.1738 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6730 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7916 TIME(PS) = 7.916 TEMP(K) = 358.83 PRESS = 0.0 Etot = 5.3174 EKtot = 2.1392 EPtot = 3.1782 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6774 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7917 TIME(PS) = 7.917 TEMP(K) = 353.87 PRESS = 0.0 Etot = 5.2920 EKtot = 2.1096 EPtot = 3.1824 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6817 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7918 TIME(PS) = 7.918 TEMP(K) = 343.20 PRESS = 0.0 Etot = 5.2326 EKtot = 2.0460 EPtot = 3.1866 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6858 EAMBER (non-restraint) = -0.4992 ------------------------------------------------------------------------------ NSTEP = 7919 TIME(PS) = 7.919 TEMP(K) = 335.07 PRESS = 0.0 Etot = 5.1880 EKtot = 1.9976 EPtot = 3.1904 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6897 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7920 TIME(PS) = 7.920 TEMP(K) = 327.34 PRESS = 0.0 Etot = 5.1458 EKtot = 1.9515 EPtot = 3.1944 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6936 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7921 TIME(PS) = 7.921 TEMP(K) = 316.79 PRESS = 0.0 Etot = 5.0869 EKtot = 1.8886 EPtot = 3.1983 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6976 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7922 TIME(PS) = 7.922 TEMP(K) = 313.46 PRESS = 0.0 Etot = 5.0709 EKtot = 1.8687 EPtot = 3.2022 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7014 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7923 TIME(PS) = 7.923 TEMP(K) = 321.74 PRESS = 0.0 Etot = 5.1242 EKtot = 1.9181 EPtot = 3.2061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7054 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7924 TIME(PS) = 7.924 TEMP(K) = 329.16 PRESS = 0.0 Etot = 5.1723 EKtot = 1.9623 EPtot = 3.2100 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7093 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7925 TIME(PS) = 7.925 TEMP(K) = 330.54 PRESS = 0.0 Etot = 5.1848 EKtot = 1.9705 EPtot = 3.2143 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7135 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7926 TIME(PS) = 7.926 TEMP(K) = 326.04 PRESS = 0.0 Etot = 5.1620 EKtot = 1.9437 EPtot = 3.2183 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7175 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7927 TIME(PS) = 7.927 TEMP(K) = 332.66 PRESS = 0.0 Etot = 5.2056 EKtot = 1.9832 EPtot = 3.2224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7217 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7928 TIME(PS) = 7.928 TEMP(K) = 336.77 PRESS = 0.0 Etot = 5.2342 EKtot = 2.0077 EPtot = 3.2265 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7258 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7929 TIME(PS) = 7.929 TEMP(K) = 330.62 PRESS = 0.0 Etot = 5.2014 EKtot = 1.9710 EPtot = 3.2304 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7297 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7930 TIME(PS) = 7.930 TEMP(K) = 334.84 PRESS = 0.0 Etot = 5.2305 EKtot = 1.9962 EPtot = 3.2343 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7336 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7931 TIME(PS) = 7.931 TEMP(K) = 343.31 PRESS = 0.0 Etot = 5.2847 EKtot = 2.0467 EPtot = 3.2381 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7374 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7932 TIME(PS) = 7.932 TEMP(K) = 340.56 PRESS = 0.0 Etot = 5.2718 EKtot = 2.0303 EPtot = 3.2415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7409 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7933 TIME(PS) = 7.933 TEMP(K) = 327.80 PRESS = 0.0 Etot = 5.1988 EKtot = 1.9542 EPtot = 3.2446 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7439 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7934 TIME(PS) = 7.934 TEMP(K) = 317.61 PRESS = 0.0 Etot = 5.1412 EKtot = 1.8935 EPtot = 3.2477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7471 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7935 TIME(PS) = 7.935 TEMP(K) = 316.02 PRESS = 0.0 Etot = 5.1347 EKtot = 1.8840 EPtot = 3.2507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7500 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7936 TIME(PS) = 7.936 TEMP(K) = 315.50 PRESS = 0.0 Etot = 5.1343 EKtot = 1.8809 EPtot = 3.2534 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7528 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7937 TIME(PS) = 7.937 TEMP(K) = 322.06 PRESS = 0.0 Etot = 5.1762 EKtot = 1.9200 EPtot = 3.2563 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7557 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7938 TIME(PS) = 7.938 TEMP(K) = 331.37 PRESS = 0.0 Etot = 5.2345 EKtot = 1.9755 EPtot = 3.2590 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7584 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7939 TIME(PS) = 7.939 TEMP(K) = 337.66 PRESS = 0.0 Etot = 5.2744 EKtot = 2.0130 EPtot = 3.2614 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7609 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7940 TIME(PS) = 7.940 TEMP(K) = 346.72 PRESS = 0.0 Etot = 5.3310 EKtot = 2.0670 EPtot = 3.2640 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7634 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7941 TIME(PS) = 7.941 TEMP(K) = 348.98 PRESS = 0.0 Etot = 5.3469 EKtot = 2.0805 EPtot = 3.2665 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7659 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7942 TIME(PS) = 7.942 TEMP(K) = 336.04 PRESS = 0.0 Etot = 5.2721 EKtot = 2.0033 EPtot = 3.2688 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7683 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7943 TIME(PS) = 7.943 TEMP(K) = 319.40 PRESS = 0.0 Etot = 5.1754 EKtot = 1.9041 EPtot = 3.2713 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7708 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7944 TIME(PS) = 7.944 TEMP(K) = 312.98 PRESS = 0.0 Etot = 5.1399 EKtot = 1.8659 EPtot = 3.2740 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7735 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7945 TIME(PS) = 7.945 TEMP(K) = 306.30 PRESS = 0.0 Etot = 5.1029 EKtot = 1.8260 EPtot = 3.2769 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7764 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7946 TIME(PS) = 7.946 TEMP(K) = 294.23 PRESS = 0.0 Etot = 5.0337 EKtot = 1.7541 EPtot = 3.2796 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7792 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7947 TIME(PS) = 7.947 TEMP(K) = 286.92 PRESS = 0.0 Etot = 4.9930 EKtot = 1.7105 EPtot = 3.2825 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7821 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7948 TIME(PS) = 7.948 TEMP(K) = 290.41 PRESS = 0.0 Etot = 5.0168 EKtot = 1.7313 EPtot = 3.2855 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7851 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7949 TIME(PS) = 7.949 TEMP(K) = 288.34 PRESS = 0.0 Etot = 5.0075 EKtot = 1.7189 EPtot = 3.2885 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7881 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7950 TIME(PS) = 7.950 TEMP(K) = 275.74 PRESS = 0.0 Etot = 4.9355 EKtot = 1.6438 EPtot = 3.2917 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7913 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7951 TIME(PS) = 7.951 TEMP(K) = 264.62 PRESS = 0.0 Etot = 4.8723 EKtot = 1.5776 EPtot = 3.2948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7944 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7952 TIME(PS) = 7.952 TEMP(K) = 251.35 PRESS = 0.0 Etot = 4.7962 EKtot = 1.4985 EPtot = 3.2978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7974 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7953 TIME(PS) = 7.953 TEMP(K) = 241.98 PRESS = 0.0 Etot = 4.7433 EKtot = 1.4426 EPtot = 3.3007 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8004 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7954 TIME(PS) = 7.954 TEMP(K) = 248.09 PRESS = 0.0 Etot = 4.7825 EKtot = 1.4790 EPtot = 3.3035 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8031 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7955 TIME(PS) = 7.955 TEMP(K) = 261.80 PRESS = 0.0 Etot = 4.8668 EKtot = 1.5608 EPtot = 3.3060 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8057 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7956 TIME(PS) = 7.956 TEMP(K) = 273.19 PRESS = 0.0 Etot = 4.9373 EKtot = 1.6286 EPtot = 3.3087 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8084 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7957 TIME(PS) = 7.957 TEMP(K) = 267.70 PRESS = 0.0 Etot = 4.9072 EKtot = 1.5959 EPtot = 3.3112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8110 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7958 TIME(PS) = 7.958 TEMP(K) = 253.51 PRESS = 0.0 Etot = 4.8247 EKtot = 1.5113 EPtot = 3.3134 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8132 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7959 TIME(PS) = 7.959 TEMP(K) = 249.19 PRESS = 0.0 Etot = 4.8007 EKtot = 1.4856 EPtot = 3.3151 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8149 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7960 TIME(PS) = 7.960 TEMP(K) = 243.28 PRESS = 0.0 Etot = 4.7671 EKtot = 1.4503 EPtot = 3.3168 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8166 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7961 TIME(PS) = 7.961 TEMP(K) = 235.62 PRESS = 0.0 Etot = 4.7233 EKtot = 1.4047 EPtot = 3.3186 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8185 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7962 TIME(PS) = 7.962 TEMP(K) = 232.86 PRESS = 0.0 Etot = 4.7085 EKtot = 1.3882 EPtot = 3.3203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8202 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7963 TIME(PS) = 7.963 TEMP(K) = 228.69 PRESS = 0.0 Etot = 4.6852 EKtot = 1.3634 EPtot = 3.3218 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8217 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7964 TIME(PS) = 7.964 TEMP(K) = 233.78 PRESS = 0.0 Etot = 4.7172 EKtot = 1.3937 EPtot = 3.3234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8233 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7965 TIME(PS) = 7.965 TEMP(K) = 243.98 PRESS = 0.0 Etot = 4.7797 EKtot = 1.4545 EPtot = 3.3252 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8251 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7966 TIME(PS) = 7.966 TEMP(K) = 259.16 PRESS = 0.0 Etot = 4.8719 EKtot = 1.5450 EPtot = 3.3269 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8268 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7967 TIME(PS) = 7.967 TEMP(K) = 269.04 PRESS = 0.0 Etot = 4.9325 EKtot = 1.6039 EPtot = 3.3286 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8285 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7968 TIME(PS) = 7.968 TEMP(K) = 272.52 PRESS = 0.0 Etot = 4.9550 EKtot = 1.6246 EPtot = 3.3303 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8303 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7969 TIME(PS) = 7.969 TEMP(K) = 281.73 PRESS = 0.0 Etot = 5.0117 EKtot = 1.6796 EPtot = 3.3322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8321 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7970 TIME(PS) = 7.970 TEMP(K) = 279.53 PRESS = 0.0 Etot = 5.0003 EKtot = 1.6665 EPtot = 3.3338 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8338 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7971 TIME(PS) = 7.971 TEMP(K) = 282.68 PRESS = 0.0 Etot = 5.0205 EKtot = 1.6852 EPtot = 3.3353 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8353 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7972 TIME(PS) = 7.972 TEMP(K) = 299.52 PRESS = 0.0 Etot = 5.1222 EKtot = 1.7856 EPtot = 3.3366 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8366 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7973 TIME(PS) = 7.973 TEMP(K) = 317.58 PRESS = 0.0 Etot = 5.2310 EKtot = 1.8933 EPtot = 3.3377 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8377 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7974 TIME(PS) = 7.974 TEMP(K) = 335.37 PRESS = 0.0 Etot = 5.3382 EKtot = 1.9993 EPtot = 3.3389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8389 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7975 TIME(PS) = 7.975 TEMP(K) = 348.68 PRESS = 0.0 Etot = 5.4187 EKtot = 2.0787 EPtot = 3.3400 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8400 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7976 TIME(PS) = 7.976 TEMP(K) = 352.13 PRESS = 0.0 Etot = 5.4404 EKtot = 2.0993 EPtot = 3.3412 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8412 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7977 TIME(PS) = 7.977 TEMP(K) = 355.84 PRESS = 0.0 Etot = 5.4638 EKtot = 2.1214 EPtot = 3.3425 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8424 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7978 TIME(PS) = 7.978 TEMP(K) = 352.52 PRESS = 0.0 Etot = 5.4449 EKtot = 2.1016 EPtot = 3.3433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8433 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7979 TIME(PS) = 7.979 TEMP(K) = 340.61 PRESS = 0.0 Etot = 5.3745 EKtot = 2.0306 EPtot = 3.3439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8438 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7980 TIME(PS) = 7.980 TEMP(K) = 339.44 PRESS = 0.0 Etot = 5.3681 EKtot = 2.0236 EPtot = 3.3445 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8445 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 7981 TIME(PS) = 7.981 TEMP(K) = 348.91 PRESS = 0.0 Etot = 5.4250 EKtot = 2.0800 EPtot = 3.3449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8449 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7982 TIME(PS) = 7.982 TEMP(K) = 361.29 PRESS = 0.0 Etot = 5.4990 EKtot = 2.1539 EPtot = 3.3451 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8451 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7983 TIME(PS) = 7.983 TEMP(K) = 375.29 PRESS = 0.0 Etot = 5.5826 EKtot = 2.2373 EPtot = 3.3453 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8452 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7984 TIME(PS) = 7.984 TEMP(K) = 378.24 PRESS = 0.0 Etot = 5.6005 EKtot = 2.2549 EPtot = 3.3456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8455 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7985 TIME(PS) = 7.985 TEMP(K) = 371.80 PRESS = 0.0 Etot = 5.5626 EKtot = 2.2165 EPtot = 3.3461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8459 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 7986 TIME(PS) = 7.986 TEMP(K) = 364.70 PRESS = 0.0 Etot = 5.5205 EKtot = 2.1742 EPtot = 3.3463 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8462 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7987 TIME(PS) = 7.987 TEMP(K) = 371.61 PRESS = 0.0 Etot = 5.5620 EKtot = 2.2154 EPtot = 3.3466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8464 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7988 TIME(PS) = 7.988 TEMP(K) = 367.43 PRESS = 0.0 Etot = 5.5374 EKtot = 2.1905 EPtot = 3.3469 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8467 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 7989 TIME(PS) = 7.989 TEMP(K) = 350.34 PRESS = 0.0 Etot = 5.4359 EKtot = 2.0886 EPtot = 3.3473 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8470 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7990 TIME(PS) = 7.990 TEMP(K) = 348.59 PRESS = 0.0 Etot = 5.4256 EKtot = 2.0781 EPtot = 3.3474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8471 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 7991 TIME(PS) = 7.991 TEMP(K) = 341.84 PRESS = 0.0 Etot = 5.3853 EKtot = 2.0379 EPtot = 3.3474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8470 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7992 TIME(PS) = 7.992 TEMP(K) = 339.74 PRESS = 0.0 Etot = 5.3730 EKtot = 2.0254 EPtot = 3.3476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8472 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 7993 TIME(PS) = 7.993 TEMP(K) = 349.00 PRESS = 0.0 Etot = 5.4284 EKtot = 2.0806 EPtot = 3.3478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8473 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 7994 TIME(PS) = 7.994 TEMP(K) = 364.38 PRESS = 0.0 Etot = 5.5204 EKtot = 2.1723 EPtot = 3.3481 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8475 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7995 TIME(PS) = 7.995 TEMP(K) = 375.91 PRESS = 0.0 Etot = 5.5892 EKtot = 2.2410 EPtot = 3.3482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8475 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 7996 TIME(PS) = 7.996 TEMP(K) = 380.30 PRESS = 0.0 Etot = 5.6152 EKtot = 2.2672 EPtot = 3.3480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8473 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 7997 TIME(PS) = 7.997 TEMP(K) = 376.53 PRESS = 0.0 Etot = 5.5926 EKtot = 2.2447 EPtot = 3.3479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8471 EAMBER (non-restraint) = -0.4992 ------------------------------------------------------------------------------ NSTEP = 7998 TIME(PS) = 7.998 TEMP(K) = 384.54 PRESS = 0.0 Etot = 5.6401 EKtot = 2.2924 EPtot = 3.3477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4991 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8468 EAMBER (non-restraint) = -0.4991 ------------------------------------------------------------------------------ NSTEP = 7999 TIME(PS) = 7.999 TEMP(K) = 416.87 PRESS = 0.0 Etot = 5.8328 EKtot = 2.4852 EPtot = 3.3476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4990 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8467 EAMBER (non-restraint) = -0.4990 ------------------------------------------------------------------------------ | RE_POSITION Moving by 0.199161 2.368328 -2.981295 NSTEP = 8000 TIME(PS) = 8.000 TEMP(K) = 428.44 PRESS = 0.0 Etot = 5.9016 EKtot = 2.5542 EPtot = 3.3474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8464 EAMBER (non-restraint) = -0.4989 ------------------------------------------------------------------------------ NSTEP = 8001 TIME(PS) = 8.001 TEMP(K) = 424.52 PRESS = 0.0 Etot = 3.6101 EKtot = 2.5308 EPtot = 1.0793 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4988 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5781 EAMBER (non-restraint) = -0.4988 ------------------------------------------------------------------------------ NSTEP = 8002 TIME(PS) = 8.002 TEMP(K) = 422.23 PRESS = 0.0 Etot = 3.5915 EKtot = 2.5171 EPtot = 1.0743 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5731 EAMBER (non-restraint) = -0.4987 ------------------------------------------------------------------------------ NSTEP = 8003 TIME(PS) = 8.003 TEMP(K) = 414.21 PRESS = 0.0 Etot = 3.5389 EKtot = 2.4693 EPtot = 1.0696 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4986 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5682 EAMBER (non-restraint) = -0.4986 ------------------------------------------------------------------------------ NSTEP = 8004 TIME(PS) = 8.004 TEMP(K) = 413.64 PRESS = 0.0 Etot = 3.5308 EKtot = 2.4659 EPtot = 1.0649 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4985 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5634 EAMBER (non-restraint) = -0.4985 ------------------------------------------------------------------------------ NSTEP = 8005 TIME(PS) = 8.005 TEMP(K) = 419.84 PRESS = 0.0 Etot = 3.5629 EKtot = 2.5029 EPtot = 1.0600 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4984 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5584 EAMBER (non-restraint) = -0.4984 ------------------------------------------------------------------------------ NSTEP = 8006 TIME(PS) = 8.006 TEMP(K) = 416.06 PRESS = 0.0 Etot = 3.5355 EKtot = 2.4803 EPtot = 1.0551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4983 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5534 EAMBER (non-restraint) = -0.4983 ------------------------------------------------------------------------------ NSTEP = 8007 TIME(PS) = 8.007 TEMP(K) = 414.18 PRESS = 0.0 Etot = 3.5196 EKtot = 2.4692 EPtot = 1.0504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4982 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5486 EAMBER (non-restraint) = -0.4982 ------------------------------------------------------------------------------ NSTEP = 8008 TIME(PS) = 8.008 TEMP(K) = 432.58 PRESS = 0.0 Etot = 3.6243 EKtot = 2.5788 EPtot = 1.0455 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4980 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5435 EAMBER (non-restraint) = -0.4980 ------------------------------------------------------------------------------ NSTEP = 8009 TIME(PS) = 8.009 TEMP(K) = 459.29 PRESS = 0.0 Etot = 3.7783 EKtot = 2.7381 EPtot = 1.0402 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5382 EAMBER (non-restraint) = -0.4979 ------------------------------------------------------------------------------ NSTEP = 8010 TIME(PS) = 8.010 TEMP(K) = 483.94 PRESS = 0.0 Etot = 3.9198 EKtot = 2.8851 EPtot = 1.0348 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4978 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5325 EAMBER (non-restraint) = -0.4978 ------------------------------------------------------------------------------ NSTEP = 8011 TIME(PS) = 8.011 TEMP(K) = 493.21 PRESS = 0.0 Etot = 3.9694 EKtot = 2.9403 EPtot = 1.0291 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4977 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5267 EAMBER (non-restraint) = -0.4977 ------------------------------------------------------------------------------ NSTEP = 8012 TIME(PS) = 8.012 TEMP(K) = 493.12 PRESS = 0.0 Etot = 3.9632 EKtot = 2.9398 EPtot = 1.0234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4975 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5209 EAMBER (non-restraint) = -0.4975 ------------------------------------------------------------------------------ NSTEP = 8013 TIME(PS) = 8.013 TEMP(K) = 481.57 PRESS = 0.0 Etot = 3.8886 EKtot = 2.8709 EPtot = 1.0177 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4974 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5151 EAMBER (non-restraint) = -0.4974 ------------------------------------------------------------------------------ NSTEP = 8014 TIME(PS) = 8.014 TEMP(K) = 472.00 PRESS = 0.0 Etot = 3.8259 EKtot = 2.8138 EPtot = 1.0121 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5094 EAMBER (non-restraint) = -0.4973 ------------------------------------------------------------------------------ NSTEP = 8015 TIME(PS) = 8.015 TEMP(K) = 476.42 PRESS = 0.0 Etot = 3.8466 EKtot = 2.8402 EPtot = 1.0064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5036 EAMBER (non-restraint) = -0.4972 ------------------------------------------------------------------------------ NSTEP = 8016 TIME(PS) = 8.016 TEMP(K) = 477.69 PRESS = 0.0 Etot = 3.8487 EKtot = 2.8478 EPtot = 1.0009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4980 EAMBER (non-restraint) = -0.4971 ------------------------------------------------------------------------------ NSTEP = 8017 TIME(PS) = 8.017 TEMP(K) = 478.77 PRESS = 0.0 Etot = 3.8495 EKtot = 2.8542 EPtot = 0.9953 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4970 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4922 EAMBER (non-restraint) = -0.4970 ------------------------------------------------------------------------------ NSTEP = 8018 TIME(PS) = 8.018 TEMP(K) = 461.33 PRESS = 0.0 Etot = 3.7399 EKtot = 2.7503 EPtot = 0.9897 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4865 EAMBER (non-restraint) = -0.4968 ------------------------------------------------------------------------------ NSTEP = 8019 TIME(PS) = 8.019 TEMP(K) = 431.91 PRESS = 0.0 Etot = 3.5593 EKtot = 2.5749 EPtot = 0.9845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4812 EAMBER (non-restraint) = -0.4967 ------------------------------------------------------------------------------ NSTEP = 8020 TIME(PS) = 8.020 TEMP(K) = 421.06 PRESS = 0.0 Etot = 3.4897 EKtot = 2.5102 EPtot = 0.9795 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4966 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4761 EAMBER (non-restraint) = -0.4966 ------------------------------------------------------------------------------ NSTEP = 8021 TIME(PS) = 8.021 TEMP(K) = 419.49 PRESS = 0.0 Etot = 3.4755 EKtot = 2.5008 EPtot = 0.9747 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4964 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4711 EAMBER (non-restraint) = -0.4964 ------------------------------------------------------------------------------ NSTEP = 8022 TIME(PS) = 8.022 TEMP(K) = 406.98 PRESS = 0.0 Etot = 3.3962 EKtot = 2.4262 EPtot = 0.9700 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4963 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4663 EAMBER (non-restraint) = -0.4963 ------------------------------------------------------------------------------ NSTEP = 8023 TIME(PS) = 8.023 TEMP(K) = 399.70 PRESS = 0.0 Etot = 3.3483 EKtot = 2.3828 EPtot = 0.9654 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4962 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4616 EAMBER (non-restraint) = -0.4962 ------------------------------------------------------------------------------ NSTEP = 8024 TIME(PS) = 8.024 TEMP(K) = 391.47 PRESS = 0.0 Etot = 3.2947 EKtot = 2.3338 EPtot = 0.9609 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4960 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4569 EAMBER (non-restraint) = -0.4960 ------------------------------------------------------------------------------ NSTEP = 8025 TIME(PS) = 8.025 TEMP(K) = 373.20 PRESS = 0.0 Etot = 3.1812 EKtot = 2.2249 EPtot = 0.9564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4959 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4523 EAMBER (non-restraint) = -0.4959 ------------------------------------------------------------------------------ NSTEP = 8026 TIME(PS) = 8.026 TEMP(K) = 369.66 PRESS = 0.0 Etot = 3.1557 EKtot = 2.2037 EPtot = 0.9520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4958 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4478 EAMBER (non-restraint) = -0.4958 ------------------------------------------------------------------------------ NSTEP = 8027 TIME(PS) = 8.027 TEMP(K) = 368.94 PRESS = 0.0 Etot = 3.1470 EKtot = 2.1995 EPtot = 0.9475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4957 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4432 EAMBER (non-restraint) = -0.4957 ------------------------------------------------------------------------------ NSTEP = 8028 TIME(PS) = 8.028 TEMP(K) = 362.62 PRESS = 0.0 Etot = 3.1049 EKtot = 2.1618 EPtot = 0.9431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4956 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4387 EAMBER (non-restraint) = -0.4956 ------------------------------------------------------------------------------ NSTEP = 8029 TIME(PS) = 8.029 TEMP(K) = 359.08 PRESS = 0.0 Etot = 3.0793 EKtot = 2.1407 EPtot = 0.9387 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4955 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4342 EAMBER (non-restraint) = -0.4955 ------------------------------------------------------------------------------ NSTEP = 8030 TIME(PS) = 8.030 TEMP(K) = 357.25 PRESS = 0.0 Etot = 3.0641 EKtot = 2.1298 EPtot = 0.9343 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4954 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4297 EAMBER (non-restraint) = -0.4954 ------------------------------------------------------------------------------ NSTEP = 8031 TIME(PS) = 8.031 TEMP(K) = 350.82 PRESS = 0.0 Etot = 3.0213 EKtot = 2.0914 EPtot = 0.9299 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4953 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4252 EAMBER (non-restraint) = -0.4953 ------------------------------------------------------------------------------ NSTEP = 8032 TIME(PS) = 8.032 TEMP(K) = 348.80 PRESS = 0.0 Etot = 3.0049 EKtot = 2.0794 EPtot = 0.9255 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4952 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4207 EAMBER (non-restraint) = -0.4952 ------------------------------------------------------------------------------ NSTEP = 8033 TIME(PS) = 8.033 TEMP(K) = 359.54 PRESS = 0.0 Etot = 3.0645 EKtot = 2.1434 EPtot = 0.9211 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4951 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4162 EAMBER (non-restraint) = -0.4951 ------------------------------------------------------------------------------ NSTEP = 8034 TIME(PS) = 8.034 TEMP(K) = 362.95 PRESS = 0.0 Etot = 3.0803 EKtot = 2.1638 EPtot = 0.9166 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4950 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4116 EAMBER (non-restraint) = -0.4950 ------------------------------------------------------------------------------ NSTEP = 8035 TIME(PS) = 8.035 TEMP(K) = 367.57 PRESS = 0.0 Etot = 3.1036 EKtot = 2.1913 EPtot = 0.9123 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4949 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4072 EAMBER (non-restraint) = -0.4949 ------------------------------------------------------------------------------ NSTEP = 8036 TIME(PS) = 8.036 TEMP(K) = 377.80 PRESS = 0.0 Etot = 3.1604 EKtot = 2.2523 EPtot = 0.9081 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4948 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4029 EAMBER (non-restraint) = -0.4948 ------------------------------------------------------------------------------ NSTEP = 8037 TIME(PS) = 8.037 TEMP(K) = 369.85 PRESS = 0.0 Etot = 3.1088 EKtot = 2.2049 EPtot = 0.9039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4946 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3986 EAMBER (non-restraint) = -0.4946 ------------------------------------------------------------------------------ NSTEP = 8038 TIME(PS) = 8.038 TEMP(K) = 349.07 PRESS = 0.0 Etot = 2.9809 EKtot = 2.0810 EPtot = 0.8999 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4945 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3944 EAMBER (non-restraint) = -0.4945 ------------------------------------------------------------------------------ NSTEP = 8039 TIME(PS) = 8.039 TEMP(K) = 335.14 PRESS = 0.0 Etot = 2.8939 EKtot = 1.9980 EPtot = 0.8960 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4944 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3903 EAMBER (non-restraint) = -0.4944 ------------------------------------------------------------------------------ NSTEP = 8040 TIME(PS) = 8.040 TEMP(K) = 341.57 PRESS = 0.0 Etot = 2.9285 EKtot = 2.0363 EPtot = 0.8922 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4943 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3864 EAMBER (non-restraint) = -0.4943 ------------------------------------------------------------------------------ NSTEP = 8041 TIME(PS) = 8.041 TEMP(K) = 366.79 PRESS = 0.0 Etot = 3.0749 EKtot = 2.1867 EPtot = 0.8882 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4941 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3824 EAMBER (non-restraint) = -0.4941 ------------------------------------------------------------------------------ NSTEP = 8042 TIME(PS) = 8.042 TEMP(K) = 375.42 PRESS = 0.0 Etot = 3.1223 EKtot = 2.2381 EPtot = 0.8843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4940 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3783 EAMBER (non-restraint) = -0.4940 ------------------------------------------------------------------------------ NSTEP = 8043 TIME(PS) = 8.043 TEMP(K) = 371.54 PRESS = 0.0 Etot = 3.0954 EKtot = 2.2150 EPtot = 0.8804 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4939 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3743 EAMBER (non-restraint) = -0.4939 ------------------------------------------------------------------------------ NSTEP = 8044 TIME(PS) = 8.044 TEMP(K) = 385.21 PRESS = 0.0 Etot = 3.1729 EKtot = 2.2965 EPtot = 0.8765 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4937 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3702 EAMBER (non-restraint) = -0.4937 ------------------------------------------------------------------------------ NSTEP = 8045 TIME(PS) = 8.045 TEMP(K) = 408.88 PRESS = 0.0 Etot = 3.3099 EKtot = 2.4376 EPtot = 0.8723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4936 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3659 EAMBER (non-restraint) = -0.4936 ------------------------------------------------------------------------------ NSTEP = 8046 TIME(PS) = 8.046 TEMP(K) = 434.70 PRESS = 0.0 Etot = 3.4594 EKtot = 2.5915 EPtot = 0.8679 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4935 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3614 EAMBER (non-restraint) = -0.4935 ------------------------------------------------------------------------------ NSTEP = 8047 TIME(PS) = 8.047 TEMP(K) = 444.78 PRESS = 0.0 Etot = 3.5152 EKtot = 2.6516 EPtot = 0.8636 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4933 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3569 EAMBER (non-restraint) = -0.4933 ------------------------------------------------------------------------------ NSTEP = 8048 TIME(PS) = 8.048 TEMP(K) = 438.48 PRESS = 0.0 Etot = 3.4734 EKtot = 2.6140 EPtot = 0.8594 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3525 EAMBER (non-restraint) = -0.4931 ------------------------------------------------------------------------------ NSTEP = 8049 TIME(PS) = 8.049 TEMP(K) = 434.05 PRESS = 0.0 Etot = 3.4429 EKtot = 2.5876 EPtot = 0.8553 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4930 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3482 EAMBER (non-restraint) = -0.4930 ------------------------------------------------------------------------------ NSTEP = 8050 TIME(PS) = 8.050 TEMP(K) = 421.55 PRESS = 0.0 Etot = 3.3643 EKtot = 2.5131 EPtot = 0.8513 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4928 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3440 EAMBER (non-restraint) = -0.4928 ------------------------------------------------------------------------------ NSTEP = 8051 TIME(PS) = 8.051 TEMP(K) = 400.62 PRESS = 0.0 Etot = 3.2356 EKtot = 2.3883 EPtot = 0.8473 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4926 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3399 EAMBER (non-restraint) = -0.4926 ------------------------------------------------------------------------------ NSTEP = 8052 TIME(PS) = 8.052 TEMP(K) = 396.29 PRESS = 0.0 Etot = 3.2061 EKtot = 2.3625 EPtot = 0.8436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4924 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3360 EAMBER (non-restraint) = -0.4924 ------------------------------------------------------------------------------ NSTEP = 8053 TIME(PS) = 8.053 TEMP(K) = 401.01 PRESS = 0.0 Etot = 3.2304 EKtot = 2.3906 EPtot = 0.8398 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4923 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3321 EAMBER (non-restraint) = -0.4923 ------------------------------------------------------------------------------ NSTEP = 8054 TIME(PS) = 8.054 TEMP(K) = 412.71 PRESS = 0.0 Etot = 3.2964 EKtot = 2.4604 EPtot = 0.8360 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4921 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3281 EAMBER (non-restraint) = -0.4921 ------------------------------------------------------------------------------ NSTEP = 8055 TIME(PS) = 8.055 TEMP(K) = 417.60 PRESS = 0.0 Etot = 3.3216 EKtot = 2.4896 EPtot = 0.8321 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4919 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3240 EAMBER (non-restraint) = -0.4919 ------------------------------------------------------------------------------ NSTEP = 8056 TIME(PS) = 8.056 TEMP(K) = 415.73 PRESS = 0.0 Etot = 3.3065 EKtot = 2.4784 EPtot = 0.8281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4917 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3198 EAMBER (non-restraint) = -0.4917 ------------------------------------------------------------------------------ NSTEP = 8057 TIME(PS) = 8.057 TEMP(K) = 425.41 PRESS = 0.0 Etot = 3.3601 EKtot = 2.5361 EPtot = 0.8240 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4915 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3156 EAMBER (non-restraint) = -0.4915 ------------------------------------------------------------------------------ NSTEP = 8058 TIME(PS) = 8.058 TEMP(K) = 434.35 PRESS = 0.0 Etot = 3.4093 EKtot = 2.5894 EPtot = 0.8199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4914 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3113 EAMBER (non-restraint) = -0.4914 ------------------------------------------------------------------------------ NSTEP = 8059 TIME(PS) = 8.059 TEMP(K) = 435.48 PRESS = 0.0 Etot = 3.4118 EKtot = 2.5961 EPtot = 0.8157 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4912 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3069 EAMBER (non-restraint) = -0.4912 ------------------------------------------------------------------------------ NSTEP = 8060 TIME(PS) = 8.060 TEMP(K) = 438.74 PRESS = 0.0 Etot = 3.4271 EKtot = 2.6156 EPtot = 0.8115 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4911 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3025 EAMBER (non-restraint) = -0.4911 ------------------------------------------------------------------------------ NSTEP = 8061 TIME(PS) = 8.061 TEMP(K) = 454.32 PRESS = 0.0 Etot = 3.5159 EKtot = 2.7085 EPtot = 0.8074 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4909 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2983 EAMBER (non-restraint) = -0.4909 ------------------------------------------------------------------------------ NSTEP = 8062 TIME(PS) = 8.062 TEMP(K) = 452.86 PRESS = 0.0 Etot = 3.5030 EKtot = 2.6997 EPtot = 0.8033 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4907 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2939 EAMBER (non-restraint) = -0.4907 ------------------------------------------------------------------------------ NSTEP = 8063 TIME(PS) = 8.063 TEMP(K) = 451.13 PRESS = 0.0 Etot = 3.4888 EKtot = 2.6894 EPtot = 0.7994 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4905 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2898 EAMBER (non-restraint) = -0.4905 ------------------------------------------------------------------------------ NSTEP = 8064 TIME(PS) = 8.064 TEMP(K) = 473.77 PRESS = 0.0 Etot = 3.6200 EKtot = 2.8244 EPtot = 0.7956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4902 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2858 EAMBER (non-restraint) = -0.4902 ------------------------------------------------------------------------------ NSTEP = 8065 TIME(PS) = 8.065 TEMP(K) = 499.29 PRESS = 0.0 Etot = 3.7680 EKtot = 2.9765 EPtot = 0.7914 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4900 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2814 EAMBER (non-restraint) = -0.4900 ------------------------------------------------------------------------------ NSTEP = 8066 TIME(PS) = 8.066 TEMP(K) = 498.36 PRESS = 0.0 Etot = 3.7583 EKtot = 2.9710 EPtot = 0.7873 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4897 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2770 EAMBER (non-restraint) = -0.4897 ------------------------------------------------------------------------------ NSTEP = 8067 TIME(PS) = 8.067 TEMP(K) = 504.69 PRESS = 0.0 Etot = 3.7919 EKtot = 3.0088 EPtot = 0.7831 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4895 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2726 EAMBER (non-restraint) = -0.4895 ------------------------------------------------------------------------------ NSTEP = 8068 TIME(PS) = 8.068 TEMP(K) = 527.06 PRESS = 0.0 Etot = 3.9208 EKtot = 3.1421 EPtot = 0.7787 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4893 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2680 EAMBER (non-restraint) = -0.4893 ------------------------------------------------------------------------------ NSTEP = 8069 TIME(PS) = 8.069 TEMP(K) = 543.89 PRESS = 0.0 Etot = 4.0169 EKtot = 3.2425 EPtot = 0.7745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4891 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2635 EAMBER (non-restraint) = -0.4891 ------------------------------------------------------------------------------ NSTEP = 8070 TIME(PS) = 8.070 TEMP(K) = 544.40 PRESS = 0.0 Etot = 4.0157 EKtot = 3.2455 EPtot = 0.7702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4888 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2590 EAMBER (non-restraint) = -0.4888 ------------------------------------------------------------------------------ NSTEP = 8071 TIME(PS) = 8.071 TEMP(K) = 540.88 PRESS = 0.0 Etot = 3.9903 EKtot = 3.2245 EPtot = 0.7659 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4886 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2545 EAMBER (non-restraint) = -0.4886 ------------------------------------------------------------------------------ NSTEP = 8072 TIME(PS) = 8.072 TEMP(K) = 544.02 PRESS = 0.0 Etot = 4.0045 EKtot = 3.2432 EPtot = 0.7613 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4884 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2497 EAMBER (non-restraint) = -0.4884 ------------------------------------------------------------------------------ NSTEP = 8073 TIME(PS) = 8.073 TEMP(K) = 541.66 PRESS = 0.0 Etot = 3.9858 EKtot = 3.2291 EPtot = 0.7567 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4882 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2449 EAMBER (non-restraint) = -0.4882 ------------------------------------------------------------------------------ NSTEP = 8074 TIME(PS) = 8.074 TEMP(K) = 554.57 PRESS = 0.0 Etot = 4.0582 EKtot = 3.3061 EPtot = 0.7521 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4880 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2401 EAMBER (non-restraint) = -0.4880 ------------------------------------------------------------------------------ NSTEP = 8075 TIME(PS) = 8.075 TEMP(K) = 570.86 PRESS = 0.0 Etot = 4.1508 EKtot = 3.4032 EPtot = 0.7476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4878 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2354 EAMBER (non-restraint) = -0.4878 ------------------------------------------------------------------------------ NSTEP = 8076 TIME(PS) = 8.076 TEMP(K) = 566.46 PRESS = 0.0 Etot = 4.1200 EKtot = 3.3770 EPtot = 0.7431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4876 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2307 EAMBER (non-restraint) = -0.4876 ------------------------------------------------------------------------------ NSTEP = 8077 TIME(PS) = 8.077 TEMP(K) = 550.45 PRESS = 0.0 Etot = 4.0203 EKtot = 3.2816 EPtot = 0.7387 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4874 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2261 EAMBER (non-restraint) = -0.4874 ------------------------------------------------------------------------------ NSTEP = 8078 TIME(PS) = 8.078 TEMP(K) = 535.98 PRESS = 0.0 Etot = 3.9296 EKtot = 3.1953 EPtot = 0.7344 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4872 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2215 EAMBER (non-restraint) = -0.4872 ------------------------------------------------------------------------------ NSTEP = 8079 TIME(PS) = 8.079 TEMP(K) = 547.97 PRESS = 0.0 Etot = 3.9970 EKtot = 3.2668 EPtot = 0.7302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4870 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2171 EAMBER (non-restraint) = -0.4870 ------------------------------------------------------------------------------ NSTEP = 8080 TIME(PS) = 8.080 TEMP(K) = 568.27 PRESS = 0.0 Etot = 4.1135 EKtot = 3.3878 EPtot = 0.7257 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4867 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2125 EAMBER (non-restraint) = -0.4867 ------------------------------------------------------------------------------ NSTEP = 8081 TIME(PS) = 8.081 TEMP(K) = 582.59 PRESS = 0.0 Etot = 4.1944 EKtot = 3.4731 EPtot = 0.7213 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4865 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2078 EAMBER (non-restraint) = -0.4865 ------------------------------------------------------------------------------ NSTEP = 8082 TIME(PS) = 8.082 TEMP(K) = 580.51 PRESS = 0.0 Etot = 4.1774 EKtot = 3.4607 EPtot = 0.7166 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4863 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2029 EAMBER (non-restraint) = -0.4863 ------------------------------------------------------------------------------ NSTEP = 8083 TIME(PS) = 8.083 TEMP(K) = 568.01 PRESS = 0.0 Etot = 4.0982 EKtot = 3.3862 EPtot = 0.7120 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4861 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1980 EAMBER (non-restraint) = -0.4861 ------------------------------------------------------------------------------ NSTEP = 8084 TIME(PS) = 8.084 TEMP(K) = 556.78 PRESS = 0.0 Etot = 4.0265 EKtot = 3.3193 EPtot = 0.7073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4858 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1931 EAMBER (non-restraint) = -0.4858 ------------------------------------------------------------------------------ NSTEP = 8085 TIME(PS) = 8.085 TEMP(K) = 545.54 PRESS = 0.0 Etot = 3.9549 EKtot = 3.2523 EPtot = 0.7026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4856 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1882 EAMBER (non-restraint) = -0.4856 ------------------------------------------------------------------------------ NSTEP = 8086 TIME(PS) = 8.086 TEMP(K) = 534.25 PRESS = 0.0 Etot = 3.8830 EKtot = 3.1850 EPtot = 0.6980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4854 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1834 EAMBER (non-restraint) = -0.4854 ------------------------------------------------------------------------------ NSTEP = 8087 TIME(PS) = 8.087 TEMP(K) = 522.77 PRESS = 0.0 Etot = 3.8100 EKtot = 3.1165 EPtot = 0.6935 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4852 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1787 EAMBER (non-restraint) = -0.4852 ------------------------------------------------------------------------------ NSTEP = 8088 TIME(PS) = 8.088 TEMP(K) = 528.37 PRESS = 0.0 Etot = 3.8389 EKtot = 3.1499 EPtot = 0.6889 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4850 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1739 EAMBER (non-restraint) = -0.4850 ------------------------------------------------------------------------------ NSTEP = 8089 TIME(PS) = 8.089 TEMP(K) = 545.55 PRESS = 0.0 Etot = 3.9368 EKtot = 3.2523 EPtot = 0.6845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4847 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1692 EAMBER (non-restraint) = -0.4847 ------------------------------------------------------------------------------ NSTEP = 8090 TIME(PS) = 8.090 TEMP(K) = 559.75 PRESS = 0.0 Etot = 4.0170 EKtot = 3.3370 EPtot = 0.6800 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4845 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1645 EAMBER (non-restraint) = -0.4845 ------------------------------------------------------------------------------ NSTEP = 8091 TIME(PS) = 8.091 TEMP(K) = 559.43 PRESS = 0.0 Etot = 4.0106 EKtot = 3.3351 EPtot = 0.6755 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4843 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1598 EAMBER (non-restraint) = -0.4843 ------------------------------------------------------------------------------ NSTEP = 8092 TIME(PS) = 8.092 TEMP(K) = 530.52 PRESS = 0.0 Etot = 3.8338 EKtot = 3.1628 EPtot = 0.6710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4840 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1551 EAMBER (non-restraint) = -0.4840 ------------------------------------------------------------------------------ NSTEP = 8093 TIME(PS) = 8.093 TEMP(K) = 498.40 PRESS = 0.0 Etot = 3.6379 EKtot = 2.9713 EPtot = 0.6667 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4838 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1505 EAMBER (non-restraint) = -0.4838 ------------------------------------------------------------------------------ NSTEP = 8094 TIME(PS) = 8.094 TEMP(K) = 501.21 PRESS = 0.0 Etot = 3.6503 EKtot = 2.9880 EPtot = 0.6623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4836 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1459 EAMBER (non-restraint) = -0.4836 ------------------------------------------------------------------------------ NSTEP = 8095 TIME(PS) = 8.095 TEMP(K) = 494.63 PRESS = 0.0 Etot = 3.6066 EKtot = 2.9488 EPtot = 0.6578 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4834 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1412 EAMBER (non-restraint) = -0.4834 ------------------------------------------------------------------------------ NSTEP = 8096 TIME(PS) = 8.096 TEMP(K) = 468.22 PRESS = 0.0 Etot = 3.4449 EKtot = 2.7913 EPtot = 0.6535 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4832 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1367 EAMBER (non-restraint) = -0.4832 ------------------------------------------------------------------------------ NSTEP = 8097 TIME(PS) = 8.097 TEMP(K) = 452.87 PRESS = 0.0 Etot = 3.3493 EKtot = 2.6998 EPtot = 0.6494 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4830 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1324 EAMBER (non-restraint) = -0.4830 ------------------------------------------------------------------------------ NSTEP = 8098 TIME(PS) = 8.098 TEMP(K) = 443.88 PRESS = 0.0 Etot = 3.2916 EKtot = 2.6462 EPtot = 0.6454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4827 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1281 EAMBER (non-restraint) = -0.4827 ------------------------------------------------------------------------------ NSTEP = 8099 TIME(PS) = 8.099 TEMP(K) = 456.14 PRESS = 0.0 Etot = 3.3607 EKtot = 2.7193 EPtot = 0.6414 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4825 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1239 EAMBER (non-restraint) = -0.4825 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 8.100 TEMP(K) = 468.66 PRESS = 0.0 Etot = 3.4310 EKtot = 2.7940 EPtot = 0.6371 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4823 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1193 EAMBER (non-restraint) = -0.4823 ------------------------------------------------------------------------------ NSTEP = 8101 TIME(PS) = 8.101 TEMP(K) = 477.62 PRESS = 0.0 Etot = 3.4802 EKtot = 2.8474 EPtot = 0.6329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4821 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1149 EAMBER (non-restraint) = -0.4821 ------------------------------------------------------------------------------ NSTEP = 8102 TIME(PS) = 8.102 TEMP(K) = 493.15 PRESS = 0.0 Etot = 3.5684 EKtot = 2.9400 EPtot = 0.6285 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4818 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1103 EAMBER (non-restraint) = -0.4818 ------------------------------------------------------------------------------ NSTEP = 8103 TIME(PS) = 8.103 TEMP(K) = 485.37 PRESS = 0.0 Etot = 3.5176 EKtot = 2.8935 EPtot = 0.6241 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1057 EAMBER (non-restraint) = -0.4816 ------------------------------------------------------------------------------ NSTEP = 8104 TIME(PS) = 8.104 TEMP(K) = 471.70 PRESS = 0.0 Etot = 3.4318 EKtot = 2.8121 EPtot = 0.6198 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1011 EAMBER (non-restraint) = -0.4814 ------------------------------------------------------------------------------ NSTEP = 8105 TIME(PS) = 8.105 TEMP(K) = 467.54 PRESS = 0.0 Etot = 3.4026 EKtot = 2.7873 EPtot = 0.6153 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0965 EAMBER (non-restraint) = -0.4812 ------------------------------------------------------------------------------ NSTEP = 8106 TIME(PS) = 8.106 TEMP(K) = 457.28 PRESS = 0.0 Etot = 3.3369 EKtot = 2.7261 EPtot = 0.6108 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0918 EAMBER (non-restraint) = -0.4810 ------------------------------------------------------------------------------ NSTEP = 8107 TIME(PS) = 8.107 TEMP(K) = 462.02 PRESS = 0.0 Etot = 3.3606 EKtot = 2.7543 EPtot = 0.6062 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0871 EAMBER (non-restraint) = -0.4809 ------------------------------------------------------------------------------ NSTEP = 8108 TIME(PS) = 8.108 TEMP(K) = 476.63 PRESS = 0.0 Etot = 3.4428 EKtot = 2.8415 EPtot = 0.6014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4807 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0821 EAMBER (non-restraint) = -0.4807 ------------------------------------------------------------------------------ NSTEP = 8109 TIME(PS) = 8.109 TEMP(K) = 471.63 PRESS = 0.0 Etot = 3.4081 EKtot = 2.8117 EPtot = 0.5965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4805 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0770 EAMBER (non-restraint) = -0.4805 ------------------------------------------------------------------------------ NSTEP = 8110 TIME(PS) = 8.110 TEMP(K) = 486.73 PRESS = 0.0 Etot = 3.4935 EKtot = 2.9017 EPtot = 0.5918 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4803 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0721 EAMBER (non-restraint) = -0.4803 ------------------------------------------------------------------------------ NSTEP = 8111 TIME(PS) = 8.111 TEMP(K) = 516.72 PRESS = 0.0 Etot = 3.6673 EKtot = 3.0805 EPtot = 0.5868 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4802 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0669 EAMBER (non-restraint) = -0.4802 ------------------------------------------------------------------------------ NSTEP = 8112 TIME(PS) = 8.112 TEMP(K) = 526.49 PRESS = 0.0 Etot = 3.7204 EKtot = 3.1387 EPtot = 0.5817 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4800 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0617 EAMBER (non-restraint) = -0.4800 ------------------------------------------------------------------------------ NSTEP = 8113 TIME(PS) = 8.113 TEMP(K) = 533.65 PRESS = 0.0 Etot = 3.7580 EKtot = 3.1814 EPtot = 0.5766 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4798 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0565 EAMBER (non-restraint) = -0.4798 ------------------------------------------------------------------------------ NSTEP = 8114 TIME(PS) = 8.114 TEMP(K) = 532.66 PRESS = 0.0 Etot = 3.7470 EKtot = 3.1755 EPtot = 0.5715 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0512 EAMBER (non-restraint) = -0.4796 ------------------------------------------------------------------------------ NSTEP = 8115 TIME(PS) = 8.115 TEMP(K) = 534.12 PRESS = 0.0 Etot = 3.7507 EKtot = 3.1842 EPtot = 0.5665 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4795 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0460 EAMBER (non-restraint) = -0.4795 ------------------------------------------------------------------------------ NSTEP = 8116 TIME(PS) = 8.116 TEMP(K) = 538.20 PRESS = 0.0 Etot = 3.7700 EKtot = 3.2085 EPtot = 0.5615 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4793 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0407 EAMBER (non-restraint) = -0.4793 ------------------------------------------------------------------------------ NSTEP = 8117 TIME(PS) = 8.117 TEMP(K) = 536.66 PRESS = 0.0 Etot = 3.7559 EKtot = 3.1994 EPtot = 0.5565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4791 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0356 EAMBER (non-restraint) = -0.4791 ------------------------------------------------------------------------------ NSTEP = 8118 TIME(PS) = 8.118 TEMP(K) = 550.05 PRESS = 0.0 Etot = 3.8307 EKtot = 3.2792 EPtot = 0.5516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4788 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0304 EAMBER (non-restraint) = -0.4788 ------------------------------------------------------------------------------ NSTEP = 8119 TIME(PS) = 8.119 TEMP(K) = 562.02 PRESS = 0.0 Etot = 3.8971 EKtot = 3.3505 EPtot = 0.5466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4786 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0252 EAMBER (non-restraint) = -0.4786 ------------------------------------------------------------------------------ NSTEP = 8120 TIME(PS) = 8.120 TEMP(K) = 577.94 PRESS = 0.0 Etot = 3.9869 EKtot = 3.4454 EPtot = 0.5415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4784 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0199 EAMBER (non-restraint) = -0.4784 ------------------------------------------------------------------------------ NSTEP = 8121 TIME(PS) = 8.121 TEMP(K) = 587.84 PRESS = 0.0 Etot = 4.0406 EKtot = 3.5045 EPtot = 0.5362 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4782 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0144 EAMBER (non-restraint) = -0.4782 ------------------------------------------------------------------------------ NSTEP = 8122 TIME(PS) = 8.122 TEMP(K) = 569.54 PRESS = 0.0 Etot = 3.9264 EKtot = 3.3954 EPtot = 0.5310 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4780 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0090 EAMBER (non-restraint) = -0.4780 ------------------------------------------------------------------------------ NSTEP = 8123 TIME(PS) = 8.123 TEMP(K) = 542.06 PRESS = 0.0 Etot = 3.7574 EKtot = 3.2315 EPtot = 0.5259 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4778 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0037 EAMBER (non-restraint) = -0.4778 ------------------------------------------------------------------------------ NSTEP = 8124 TIME(PS) = 8.124 TEMP(K) = 518.87 PRESS = 0.0 Etot = 3.6141 EKtot = 3.0933 EPtot = 0.5208 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4776 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9984 EAMBER (non-restraint) = -0.4776 ------------------------------------------------------------------------------ NSTEP = 8125 TIME(PS) = 8.125 TEMP(K) = 511.07 PRESS = 0.0 Etot = 3.5627 EKtot = 3.0468 EPtot = 0.5159 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4773 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9932 EAMBER (non-restraint) = -0.4773 ------------------------------------------------------------------------------ NSTEP = 8126 TIME(PS) = 8.126 TEMP(K) = 491.34 PRESS = 0.0 Etot = 3.4401 EKtot = 2.9291 EPtot = 0.5110 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4771 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9881 EAMBER (non-restraint) = -0.4771 ------------------------------------------------------------------------------ NSTEP = 8127 TIME(PS) = 8.127 TEMP(K) = 453.01 PRESS = 0.0 Etot = 3.2070 EKtot = 2.7007 EPtot = 0.5064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4769 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9832 EAMBER (non-restraint) = -0.4769 ------------------------------------------------------------------------------ NSTEP = 8128 TIME(PS) = 8.128 TEMP(K) = 442.84 PRESS = 0.0 Etot = 3.1420 EKtot = 2.6400 EPtot = 0.5020 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4767 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9786 EAMBER (non-restraint) = -0.4767 ------------------------------------------------------------------------------ NSTEP = 8129 TIME(PS) = 8.129 TEMP(K) = 452.58 PRESS = 0.0 Etot = 3.1957 EKtot = 2.6981 EPtot = 0.4976 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4764 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9740 EAMBER (non-restraint) = -0.4764 ------------------------------------------------------------------------------ NSTEP = 8130 TIME(PS) = 8.130 TEMP(K) = 467.67 PRESS = 0.0 Etot = 3.2813 EKtot = 2.7881 EPtot = 0.4932 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4762 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9694 EAMBER (non-restraint) = -0.4762 ------------------------------------------------------------------------------ NSTEP = 8131 TIME(PS) = 8.131 TEMP(K) = 477.78 PRESS = 0.0 Etot = 3.3372 EKtot = 2.8483 EPtot = 0.4889 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4759 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9648 EAMBER (non-restraint) = -0.4759 ------------------------------------------------------------------------------ NSTEP = 8132 TIME(PS) = 8.132 TEMP(K) = 465.63 PRESS = 0.0 Etot = 3.2604 EKtot = 2.7759 EPtot = 0.4845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4757 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9602 EAMBER (non-restraint) = -0.4757 ------------------------------------------------------------------------------ NSTEP = 8133 TIME(PS) = 8.133 TEMP(K) = 456.01 PRESS = 0.0 Etot = 3.1988 EKtot = 2.7185 EPtot = 0.4803 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9557 EAMBER (non-restraint) = -0.4754 ------------------------------------------------------------------------------ NSTEP = 8134 TIME(PS) = 8.134 TEMP(K) = 469.98 PRESS = 0.0 Etot = 3.2779 EKtot = 2.8018 EPtot = 0.4761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4753 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9514 EAMBER (non-restraint) = -0.4753 ------------------------------------------------------------------------------ NSTEP = 8135 TIME(PS) = 8.135 TEMP(K) = 487.78 PRESS = 0.0 Etot = 3.3797 EKtot = 2.9079 EPtot = 0.4718 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4751 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9468 EAMBER (non-restraint) = -0.4751 ------------------------------------------------------------------------------ NSTEP = 8136 TIME(PS) = 8.136 TEMP(K) = 488.67 PRESS = 0.0 Etot = 3.3807 EKtot = 2.9132 EPtot = 0.4674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4748 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9423 EAMBER (non-restraint) = -0.4748 ------------------------------------------------------------------------------ NSTEP = 8137 TIME(PS) = 8.137 TEMP(K) = 491.01 PRESS = 0.0 Etot = 3.3902 EKtot = 2.9272 EPtot = 0.4631 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4746 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9377 EAMBER (non-restraint) = -0.4746 ------------------------------------------------------------------------------ NSTEP = 8138 TIME(PS) = 8.138 TEMP(K) = 489.24 PRESS = 0.0 Etot = 3.3753 EKtot = 2.9167 EPtot = 0.4587 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4744 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9331 EAMBER (non-restraint) = -0.4744 ------------------------------------------------------------------------------ NSTEP = 8139 TIME(PS) = 8.139 TEMP(K) = 471.01 PRESS = 0.0 Etot = 3.2624 EKtot = 2.8080 EPtot = 0.4544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4742 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9286 EAMBER (non-restraint) = -0.4742 ------------------------------------------------------------------------------ NSTEP = 8140 TIME(PS) = 8.140 TEMP(K) = 467.42 PRESS = 0.0 Etot = 3.2367 EKtot = 2.7866 EPtot = 0.4501 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4740 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9241 EAMBER (non-restraint) = -0.4740 ------------------------------------------------------------------------------ NSTEP = 8141 TIME(PS) = 8.141 TEMP(K) = 466.24 PRESS = 0.0 Etot = 3.2253 EKtot = 2.7795 EPtot = 0.4458 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4738 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9197 EAMBER (non-restraint) = -0.4738 ------------------------------------------------------------------------------ NSTEP = 8142 TIME(PS) = 8.142 TEMP(K) = 470.23 PRESS = 0.0 Etot = 3.2448 EKtot = 2.8033 EPtot = 0.4415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4737 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9152 EAMBER (non-restraint) = -0.4737 ------------------------------------------------------------------------------ NSTEP = 8143 TIME(PS) = 8.143 TEMP(K) = 486.87 PRESS = 0.0 Etot = 3.3396 EKtot = 2.9025 EPtot = 0.4371 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4735 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9107 EAMBER (non-restraint) = -0.4735 ------------------------------------------------------------------------------ NSTEP = 8144 TIME(PS) = 8.144 TEMP(K) = 487.54 PRESS = 0.0 Etot = 3.3393 EKtot = 2.9065 EPtot = 0.4328 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4734 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9061 EAMBER (non-restraint) = -0.4734 ------------------------------------------------------------------------------ NSTEP = 8145 TIME(PS) = 8.145 TEMP(K) = 491.70 PRESS = 0.0 Etot = 3.3598 EKtot = 2.9313 EPtot = 0.4285 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4732 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9017 EAMBER (non-restraint) = -0.4732 ------------------------------------------------------------------------------ NSTEP = 8146 TIME(PS) = 8.146 TEMP(K) = 508.56 PRESS = 0.0 Etot = 3.4559 EKtot = 3.0318 EPtot = 0.4241 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4730 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8971 EAMBER (non-restraint) = -0.4730 ------------------------------------------------------------------------------ NSTEP = 8147 TIME(PS) = 8.147 TEMP(K) = 515.87 PRESS = 0.0 Etot = 3.4950 EKtot = 3.0754 EPtot = 0.4196 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4728 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8925 EAMBER (non-restraint) = -0.4728 ------------------------------------------------------------------------------ NSTEP = 8148 TIME(PS) = 8.148 TEMP(K) = 511.82 PRESS = 0.0 Etot = 3.4664 EKtot = 3.0513 EPtot = 0.4151 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8878 EAMBER (non-restraint) = -0.4726 ------------------------------------------------------------------------------ NSTEP = 8149 TIME(PS) = 8.149 TEMP(K) = 524.21 PRESS = 0.0 Etot = 3.5357 EKtot = 3.1251 EPtot = 0.4105 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4725 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8830 EAMBER (non-restraint) = -0.4725 ------------------------------------------------------------------------------ NSTEP = 8150 TIME(PS) = 8.150 TEMP(K) = 546.86 PRESS = 0.0 Etot = 3.6660 EKtot = 3.2602 EPtot = 0.4059 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4723 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8782 EAMBER (non-restraint) = -0.4723 ------------------------------------------------------------------------------ NSTEP = 8151 TIME(PS) = 8.151 TEMP(K) = 549.29 PRESS = 0.0 Etot = 3.6757 EKtot = 3.2746 EPtot = 0.4011 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4721 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8732 EAMBER (non-restraint) = -0.4721 ------------------------------------------------------------------------------ NSTEP = 8152 TIME(PS) = 8.152 TEMP(K) = 546.12 PRESS = 0.0 Etot = 3.6521 EKtot = 3.2558 EPtot = 0.3963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4720 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8684 EAMBER (non-restraint) = -0.4720 ------------------------------------------------------------------------------ NSTEP = 8153 TIME(PS) = 8.153 TEMP(K) = 550.28 PRESS = 0.0 Etot = 3.6722 EKtot = 3.2805 EPtot = 0.3916 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8635 EAMBER (non-restraint) = -0.4719 ------------------------------------------------------------------------------ NSTEP = 8154 TIME(PS) = 8.154 TEMP(K) = 561.36 PRESS = 0.0 Etot = 3.7335 EKtot = 3.3466 EPtot = 0.3869 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4717 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8586 EAMBER (non-restraint) = -0.4717 ------------------------------------------------------------------------------ NSTEP = 8155 TIME(PS) = 8.155 TEMP(K) = 568.34 PRESS = 0.0 Etot = 3.7703 EKtot = 3.3882 EPtot = 0.3821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8537 EAMBER (non-restraint) = -0.4716 ------------------------------------------------------------------------------ NSTEP = 8156 TIME(PS) = 8.156 TEMP(K) = 555.06 PRESS = 0.0 Etot = 3.6865 EKtot = 3.3091 EPtot = 0.3775 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4715 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8489 EAMBER (non-restraint) = -0.4715 ------------------------------------------------------------------------------ NSTEP = 8157 TIME(PS) = 8.157 TEMP(K) = 547.96 PRESS = 0.0 Etot = 3.6395 EKtot = 3.2667 EPtot = 0.3728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4714 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8441 EAMBER (non-restraint) = -0.4714 ------------------------------------------------------------------------------ NSTEP = 8158 TIME(PS) = 8.158 TEMP(K) = 552.24 PRESS = 0.0 Etot = 3.6604 EKtot = 3.2922 EPtot = 0.3682 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8395 EAMBER (non-restraint) = -0.4713 ------------------------------------------------------------------------------ NSTEP = 8159 TIME(PS) = 8.159 TEMP(K) = 547.22 PRESS = 0.0 Etot = 3.6259 EKtot = 3.2623 EPtot = 0.3636 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4711 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8347 EAMBER (non-restraint) = -0.4711 ------------------------------------------------------------------------------ NSTEP = 8160 TIME(PS) = 8.160 TEMP(K) = 547.00 PRESS = 0.0 Etot = 3.6200 EKtot = 3.2610 EPtot = 0.3590 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4710 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8300 EAMBER (non-restraint) = -0.4710 ------------------------------------------------------------------------------ NSTEP = 8161 TIME(PS) = 8.161 TEMP(K) = 539.08 PRESS = 0.0 Etot = 3.5682 EKtot = 3.2138 EPtot = 0.3545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4709 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8253 EAMBER (non-restraint) = -0.4709 ------------------------------------------------------------------------------ NSTEP = 8162 TIME(PS) = 8.162 TEMP(K) = 547.56 PRESS = 0.0 Etot = 3.6142 EKtot = 3.2643 EPtot = 0.3499 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4708 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8207 EAMBER (non-restraint) = -0.4708 ------------------------------------------------------------------------------ NSTEP = 8163 TIME(PS) = 8.163 TEMP(K) = 584.39 PRESS = 0.0 Etot = 3.8290 EKtot = 3.4839 EPtot = 0.3451 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8158 EAMBER (non-restraint) = -0.4707 ------------------------------------------------------------------------------ NSTEP = 8164 TIME(PS) = 8.164 TEMP(K) = 600.83 PRESS = 0.0 Etot = 3.9222 EKtot = 3.5819 EPtot = 0.3403 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8109 EAMBER (non-restraint) = -0.4706 ------------------------------------------------------------------------------ NSTEP = 8165 TIME(PS) = 8.165 TEMP(K) = 601.76 PRESS = 0.0 Etot = 3.9228 EKtot = 3.5874 EPtot = 0.3354 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4705 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8059 EAMBER (non-restraint) = -0.4705 ------------------------------------------------------------------------------ NSTEP = 8166 TIME(PS) = 8.166 TEMP(K) = 593.60 PRESS = 0.0 Etot = 3.8693 EKtot = 3.5388 EPtot = 0.3305 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4705 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8010 EAMBER (non-restraint) = -0.4705 ------------------------------------------------------------------------------ NSTEP = 8167 TIME(PS) = 8.167 TEMP(K) = 588.37 PRESS = 0.0 Etot = 3.8333 EKtot = 3.5076 EPtot = 0.3257 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7961 EAMBER (non-restraint) = -0.4704 ------------------------------------------------------------------------------ NSTEP = 8168 TIME(PS) = 8.168 TEMP(K) = 554.85 PRESS = 0.0 Etot = 3.6287 EKtot = 3.3078 EPtot = 0.3209 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7913 EAMBER (non-restraint) = -0.4704 ------------------------------------------------------------------------------ NSTEP = 8169 TIME(PS) = 8.169 TEMP(K) = 529.03 PRESS = 0.0 Etot = 3.4703 EKtot = 3.1538 EPtot = 0.3165 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7868 EAMBER (non-restraint) = -0.4703 ------------------------------------------------------------------------------ NSTEP = 8170 TIME(PS) = 8.170 TEMP(K) = 540.48 PRESS = 0.0 Etot = 3.5341 EKtot = 3.2221 EPtot = 0.3120 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7823 EAMBER (non-restraint) = -0.4703 ------------------------------------------------------------------------------ NSTEP = 8171 TIME(PS) = 8.171 TEMP(K) = 553.56 PRESS = 0.0 Etot = 3.6077 EKtot = 3.3001 EPtot = 0.3076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7779 EAMBER (non-restraint) = -0.4703 ------------------------------------------------------------------------------ NSTEP = 8172 TIME(PS) = 8.172 TEMP(K) = 559.90 PRESS = 0.0 Etot = 3.6410 EKtot = 3.3379 EPtot = 0.3031 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7735 EAMBER (non-restraint) = -0.4703 ------------------------------------------------------------------------------ NSTEP = 8173 TIME(PS) = 8.173 TEMP(K) = 553.45 PRESS = 0.0 Etot = 3.5981 EKtot = 3.2994 EPtot = 0.2987 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7690 EAMBER (non-restraint) = -0.4703 ------------------------------------------------------------------------------ NSTEP = 8174 TIME(PS) = 8.174 TEMP(K) = 537.35 PRESS = 0.0 Etot = 3.4977 EKtot = 3.2034 EPtot = 0.2943 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7646 EAMBER (non-restraint) = -0.4704 ------------------------------------------------------------------------------ NSTEP = 8175 TIME(PS) = 8.175 TEMP(K) = 518.16 PRESS = 0.0 Etot = 3.3789 EKtot = 3.0891 EPtot = 0.2899 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7603 EAMBER (non-restraint) = -0.4704 ------------------------------------------------------------------------------ NSTEP = 8176 TIME(PS) = 8.176 TEMP(K) = 507.57 PRESS = 0.0 Etot = 3.3114 EKtot = 3.0259 EPtot = 0.2855 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7559 EAMBER (non-restraint) = -0.4704 ------------------------------------------------------------------------------ NSTEP = 8177 TIME(PS) = 8.177 TEMP(K) = 505.46 PRESS = 0.0 Etot = 3.2945 EKtot = 3.0134 EPtot = 0.2812 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7516 EAMBER (non-restraint) = -0.4704 ------------------------------------------------------------------------------ NSTEP = 8178 TIME(PS) = 8.178 TEMP(K) = 511.79 PRESS = 0.0 Etot = 3.3278 EKtot = 3.0511 EPtot = 0.2767 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4705 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7472 EAMBER (non-restraint) = -0.4705 ------------------------------------------------------------------------------ NSTEP = 8179 TIME(PS) = 8.179 TEMP(K) = 526.96 PRESS = 0.0 Etot = 3.4138 EKtot = 3.1415 EPtot = 0.2723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4705 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7428 EAMBER (non-restraint) = -0.4705 ------------------------------------------------------------------------------ NSTEP = 8180 TIME(PS) = 8.180 TEMP(K) = 538.69 PRESS = 0.0 Etot = 3.4793 EKtot = 3.2115 EPtot = 0.2679 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7383 EAMBER (non-restraint) = -0.4704 ------------------------------------------------------------------------------ NSTEP = 8181 TIME(PS) = 8.181 TEMP(K) = 543.31 PRESS = 0.0 Etot = 3.5023 EKtot = 3.2390 EPtot = 0.2634 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4705 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7338 EAMBER (non-restraint) = -0.4705 ------------------------------------------------------------------------------ NSTEP = 8182 TIME(PS) = 8.182 TEMP(K) = 549.76 PRESS = 0.0 Etot = 3.5363 EKtot = 3.2775 EPtot = 0.2588 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4705 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7293 EAMBER (non-restraint) = -0.4705 ------------------------------------------------------------------------------ NSTEP = 8183 TIME(PS) = 8.183 TEMP(K) = 566.35 PRESS = 0.0 Etot = 3.6306 EKtot = 3.3764 EPtot = 0.2542 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7248 EAMBER (non-restraint) = -0.4706 ------------------------------------------------------------------------------ NSTEP = 8184 TIME(PS) = 8.184 TEMP(K) = 569.67 PRESS = 0.0 Etot = 3.6456 EKtot = 3.3962 EPtot = 0.2495 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7201 EAMBER (non-restraint) = -0.4706 ------------------------------------------------------------------------------ NSTEP = 8185 TIME(PS) = 8.185 TEMP(K) = 557.16 PRESS = 0.0 Etot = 3.5665 EKtot = 3.3215 EPtot = 0.2450 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7157 EAMBER (non-restraint) = -0.4707 ------------------------------------------------------------------------------ NSTEP = 8186 TIME(PS) = 8.186 TEMP(K) = 557.49 PRESS = 0.0 Etot = 3.5640 EKtot = 3.3235 EPtot = 0.2404 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7112 EAMBER (non-restraint) = -0.4707 ------------------------------------------------------------------------------ NSTEP = 8187 TIME(PS) = 8.187 TEMP(K) = 556.48 PRESS = 0.0 Etot = 3.5533 EKtot = 3.3175 EPtot = 0.2358 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4708 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7066 EAMBER (non-restraint) = -0.4708 ------------------------------------------------------------------------------ NSTEP = 8188 TIME(PS) = 8.188 TEMP(K) = 546.66 PRESS = 0.0 Etot = 3.4902 EKtot = 3.2589 EPtot = 0.2313 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4708 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7021 EAMBER (non-restraint) = -0.4708 ------------------------------------------------------------------------------ NSTEP = 8189 TIME(PS) = 8.189 TEMP(K) = 539.33 PRESS = 0.0 Etot = 3.4420 EKtot = 3.2153 EPtot = 0.2268 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4709 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6977 EAMBER (non-restraint) = -0.4709 ------------------------------------------------------------------------------ NSTEP = 8190 TIME(PS) = 8.190 TEMP(K) = 537.77 PRESS = 0.0 Etot = 3.4283 EKtot = 3.2059 EPtot = 0.2224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4709 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6933 EAMBER (non-restraint) = -0.4709 ------------------------------------------------------------------------------ NSTEP = 8191 TIME(PS) = 8.191 TEMP(K) = 521.55 PRESS = 0.0 Etot = 3.3272 EKtot = 3.1092 EPtot = 0.2180 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4709 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6889 EAMBER (non-restraint) = -0.4709 ------------------------------------------------------------------------------ NSTEP = 8192 TIME(PS) = 8.192 TEMP(K) = 501.95 PRESS = 0.0 Etot = 3.2061 EKtot = 2.9924 EPtot = 0.2138 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4710 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6847 EAMBER (non-restraint) = -0.4710 ------------------------------------------------------------------------------ NSTEP = 8193 TIME(PS) = 8.193 TEMP(K) = 492.42 PRESS = 0.0 Etot = 3.1451 EKtot = 2.9356 EPtot = 0.2096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4710 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6806 EAMBER (non-restraint) = -0.4710 ------------------------------------------------------------------------------ NSTEP = 8194 TIME(PS) = 8.194 TEMP(K) = 470.09 PRESS = 0.0 Etot = 3.0079 EKtot = 2.8025 EPtot = 0.2055 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4711 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6766 EAMBER (non-restraint) = -0.4711 ------------------------------------------------------------------------------ NSTEP = 8195 TIME(PS) = 8.195 TEMP(K) = 471.00 PRESS = 0.0 Etot = 3.0094 EKtot = 2.8079 EPtot = 0.2015 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4711 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6726 EAMBER (non-restraint) = -0.4711 ------------------------------------------------------------------------------ NSTEP = 8196 TIME(PS) = 8.196 TEMP(K) = 496.70 PRESS = 0.0 Etot = 3.1585 EKtot = 2.9611 EPtot = 0.1974 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4712 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6685 EAMBER (non-restraint) = -0.4712 ------------------------------------------------------------------------------ NSTEP = 8197 TIME(PS) = 8.197 TEMP(K) = 506.15 PRESS = 0.0 Etot = 3.2105 EKtot = 3.0174 EPtot = 0.1931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4712 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6643 EAMBER (non-restraint) = -0.4712 ------------------------------------------------------------------------------ NSTEP = 8198 TIME(PS) = 8.198 TEMP(K) = 504.32 PRESS = 0.0 Etot = 3.1953 EKtot = 3.0065 EPtot = 0.1888 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4712 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6600 EAMBER (non-restraint) = -0.4712 ------------------------------------------------------------------------------ NSTEP = 8199 TIME(PS) = 8.199 TEMP(K) = 506.85 PRESS = 0.0 Etot = 3.2062 EKtot = 3.0216 EPtot = 0.1846 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6558 EAMBER (non-restraint) = -0.4713 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 8.200 TEMP(K) = 498.73 PRESS = 0.0 Etot = 3.1535 EKtot = 2.9732 EPtot = 0.1803 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6516 EAMBER (non-restraint) = -0.4713 ------------------------------------------------------------------------------ NSTEP = 8201 TIME(PS) = 8.201 TEMP(K) = 478.09 PRESS = 0.0 Etot = 3.0263 EKtot = 2.8502 EPtot = 0.1761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4714 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6476 EAMBER (non-restraint) = -0.4714 ------------------------------------------------------------------------------ NSTEP = 8202 TIME(PS) = 8.202 TEMP(K) = 473.36 PRESS = 0.0 Etot = 2.9941 EKtot = 2.8220 EPtot = 0.1721 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4715 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6437 EAMBER (non-restraint) = -0.4715 ------------------------------------------------------------------------------ NSTEP = 8203 TIME(PS) = 8.203 TEMP(K) = 477.56 PRESS = 0.0 Etot = 3.0151 EKtot = 2.8470 EPtot = 0.1681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4717 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6397 EAMBER (non-restraint) = -0.4717 ------------------------------------------------------------------------------ NSTEP = 8204 TIME(PS) = 8.204 TEMP(K) = 472.06 PRESS = 0.0 Etot = 2.9781 EKtot = 2.8142 EPtot = 0.1639 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4718 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6357 EAMBER (non-restraint) = -0.4718 ------------------------------------------------------------------------------ NSTEP = 8205 TIME(PS) = 8.205 TEMP(K) = 459.60 PRESS = 0.0 Etot = 2.8998 EKtot = 2.7399 EPtot = 0.1599 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6317 EAMBER (non-restraint) = -0.4719 ------------------------------------------------------------------------------ NSTEP = 8206 TIME(PS) = 8.206 TEMP(K) = 456.86 PRESS = 0.0 Etot = 2.8796 EKtot = 2.7236 EPtot = 0.1560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6279 EAMBER (non-restraint) = -0.4719 ------------------------------------------------------------------------------ NSTEP = 8207 TIME(PS) = 8.207 TEMP(K) = 464.32 PRESS = 0.0 Etot = 2.9200 EKtot = 2.7681 EPtot = 0.1519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4720 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6239 EAMBER (non-restraint) = -0.4720 ------------------------------------------------------------------------------ NSTEP = 8208 TIME(PS) = 8.208 TEMP(K) = 481.51 PRESS = 0.0 Etot = 3.0184 EKtot = 2.8706 EPtot = 0.1479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4721 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6200 EAMBER (non-restraint) = -0.4721 ------------------------------------------------------------------------------ NSTEP = 8209 TIME(PS) = 8.209 TEMP(K) = 489.43 PRESS = 0.0 Etot = 3.0616 EKtot = 2.9178 EPtot = 0.1438 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4722 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6160 EAMBER (non-restraint) = -0.4722 ------------------------------------------------------------------------------ NSTEP = 8210 TIME(PS) = 8.210 TEMP(K) = 478.51 PRESS = 0.0 Etot = 2.9925 EKtot = 2.8527 EPtot = 0.1398 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4723 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6121 EAMBER (non-restraint) = -0.4723 ------------------------------------------------------------------------------ NSTEP = 8211 TIME(PS) = 8.211 TEMP(K) = 475.61 PRESS = 0.0 Etot = 2.9712 EKtot = 2.8354 EPtot = 0.1359 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4724 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6082 EAMBER (non-restraint) = -0.4724 ------------------------------------------------------------------------------ NSTEP = 8212 TIME(PS) = 8.212 TEMP(K) = 462.27 PRESS = 0.0 Etot = 2.8878 EKtot = 2.7559 EPtot = 0.1319 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4724 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6043 EAMBER (non-restraint) = -0.4724 ------------------------------------------------------------------------------ NSTEP = 8213 TIME(PS) = 8.213 TEMP(K) = 455.78 PRESS = 0.0 Etot = 2.8453 EKtot = 2.7172 EPtot = 0.1281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4725 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6006 EAMBER (non-restraint) = -0.4725 ------------------------------------------------------------------------------ NSTEP = 8214 TIME(PS) = 8.214 TEMP(K) = 455.32 PRESS = 0.0 Etot = 2.8387 EKtot = 2.7144 EPtot = 0.1243 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4725 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5968 EAMBER (non-restraint) = -0.4725 ------------------------------------------------------------------------------ NSTEP = 8215 TIME(PS) = 8.215 TEMP(K) = 439.95 PRESS = 0.0 Etot = 2.7434 EKtot = 2.6228 EPtot = 0.1206 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5932 EAMBER (non-restraint) = -0.4726 ------------------------------------------------------------------------------ NSTEP = 8216 TIME(PS) = 8.216 TEMP(K) = 436.73 PRESS = 0.0 Etot = 2.7206 EKtot = 2.6036 EPtot = 0.1170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5896 EAMBER (non-restraint) = -0.4726 ------------------------------------------------------------------------------ NSTEP = 8217 TIME(PS) = 8.217 TEMP(K) = 440.40 PRESS = 0.0 Etot = 2.7388 EKtot = 2.6255 EPtot = 0.1134 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5860 EAMBER (non-restraint) = -0.4726 ------------------------------------------------------------------------------ NSTEP = 8218 TIME(PS) = 8.218 TEMP(K) = 446.13 PRESS = 0.0 Etot = 2.7694 EKtot = 2.6596 EPtot = 0.1097 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5823 EAMBER (non-restraint) = -0.4726 ------------------------------------------------------------------------------ NSTEP = 8219 TIME(PS) = 8.219 TEMP(K) = 436.22 PRESS = 0.0 Etot = 2.7065 EKtot = 2.6006 EPtot = 0.1060 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5785 EAMBER (non-restraint) = -0.4726 ------------------------------------------------------------------------------ NSTEP = 8220 TIME(PS) = 8.220 TEMP(K) = 418.35 PRESS = 0.0 Etot = 2.5963 EKtot = 2.4940 EPtot = 0.1023 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5749 EAMBER (non-restraint) = -0.4726 ------------------------------------------------------------------------------ NSTEP = 8221 TIME(PS) = 8.221 TEMP(K) = 416.08 PRESS = 0.0 Etot = 2.5792 EKtot = 2.4805 EPtot = 0.0987 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5713 EAMBER (non-restraint) = -0.4726 ------------------------------------------------------------------------------ NSTEP = 8222 TIME(PS) = 8.222 TEMP(K) = 412.77 PRESS = 0.0 Etot = 2.5557 EKtot = 2.4608 EPtot = 0.0950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5676 EAMBER (non-restraint) = -0.4726 ------------------------------------------------------------------------------ NSTEP = 8223 TIME(PS) = 8.223 TEMP(K) = 410.16 PRESS = 0.0 Etot = 2.5365 EKtot = 2.4452 EPtot = 0.0913 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5639 EAMBER (non-restraint) = -0.4726 ------------------------------------------------------------------------------ NSTEP = 8224 TIME(PS) = 8.224 TEMP(K) = 418.85 PRESS = 0.0 Etot = 2.5847 EKtot = 2.4970 EPtot = 0.0877 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5603 EAMBER (non-restraint) = -0.4727 ------------------------------------------------------------------------------ NSTEP = 8225 TIME(PS) = 8.225 TEMP(K) = 434.36 PRESS = 0.0 Etot = 2.6735 EKtot = 2.5894 EPtot = 0.0841 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5567 EAMBER (non-restraint) = -0.4726 ------------------------------------------------------------------------------ NSTEP = 8226 TIME(PS) = 8.226 TEMP(K) = 442.16 PRESS = 0.0 Etot = 2.7163 EKtot = 2.6360 EPtot = 0.0804 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5530 EAMBER (non-restraint) = -0.4727 ------------------------------------------------------------------------------ NSTEP = 8227 TIME(PS) = 8.227 TEMP(K) = 438.05 PRESS = 0.0 Etot = 2.6882 EKtot = 2.6115 EPtot = 0.0767 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5494 EAMBER (non-restraint) = -0.4727 ------------------------------------------------------------------------------ NSTEP = 8228 TIME(PS) = 8.228 TEMP(K) = 442.44 PRESS = 0.0 Etot = 2.7107 EKtot = 2.6376 EPtot = 0.0731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5458 EAMBER (non-restraint) = -0.4727 ------------------------------------------------------------------------------ NSTEP = 8229 TIME(PS) = 8.229 TEMP(K) = 472.08 PRESS = 0.0 Etot = 2.8837 EKtot = 2.8144 EPtot = 0.0693 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5421 EAMBER (non-restraint) = -0.4727 ------------------------------------------------------------------------------ NSTEP = 8230 TIME(PS) = 8.230 TEMP(K) = 495.52 PRESS = 0.0 Etot = 3.0195 EKtot = 2.9541 EPtot = 0.0654 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4728 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5382 EAMBER (non-restraint) = -0.4728 ------------------------------------------------------------------------------ NSTEP = 8231 TIME(PS) = 8.231 TEMP(K) = 505.17 PRESS = 0.0 Etot = 3.0732 EKtot = 3.0116 EPtot = 0.0615 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4728 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5343 EAMBER (non-restraint) = -0.4728 ------------------------------------------------------------------------------ NSTEP = 8232 TIME(PS) = 8.232 TEMP(K) = 511.67 PRESS = 0.0 Etot = 3.1080 EKtot = 3.0503 EPtot = 0.0577 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4728 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5305 EAMBER (non-restraint) = -0.4728 ------------------------------------------------------------------------------ NSTEP = 8233 TIME(PS) = 8.233 TEMP(K) = 522.15 PRESS = 0.0 Etot = 3.1667 EKtot = 3.1128 EPtot = 0.0539 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4728 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5266 EAMBER (non-restraint) = -0.4728 ------------------------------------------------------------------------------ NSTEP = 8234 TIME(PS) = 8.234 TEMP(K) = 531.13 PRESS = 0.0 Etot = 3.2163 EKtot = 3.1664 EPtot = 0.0499 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4728 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5227 EAMBER (non-restraint) = -0.4728 ------------------------------------------------------------------------------ NSTEP = 8235 TIME(PS) = 8.235 TEMP(K) = 518.62 PRESS = 0.0 Etot = 3.1378 EKtot = 3.0918 EPtot = 0.0460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5188 EAMBER (non-restraint) = -0.4727 ------------------------------------------------------------------------------ NSTEP = 8236 TIME(PS) = 8.236 TEMP(K) = 508.28 PRESS = 0.0 Etot = 3.0725 EKtot = 3.0302 EPtot = 0.0423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5150 EAMBER (non-restraint) = -0.4727 ------------------------------------------------------------------------------ NSTEP = 8237 TIME(PS) = 8.237 TEMP(K) = 514.82 PRESS = 0.0 Etot = 3.1077 EKtot = 3.0691 EPtot = 0.0386 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5113 EAMBER (non-restraint) = -0.4727 ------------------------------------------------------------------------------ NSTEP = 8238 TIME(PS) = 8.238 TEMP(K) = 516.21 PRESS = 0.0 Etot = 3.1123 EKtot = 3.0774 EPtot = 0.0349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5075 EAMBER (non-restraint) = -0.4726 ------------------------------------------------------------------------------ NSTEP = 8239 TIME(PS) = 8.239 TEMP(K) = 532.89 PRESS = 0.0 Etot = 3.2080 EKtot = 3.1768 EPtot = 0.0312 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4725 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5037 EAMBER (non-restraint) = -0.4725 ------------------------------------------------------------------------------ NSTEP = 8240 TIME(PS) = 8.240 TEMP(K) = 549.26 PRESS = 0.0 Etot = 3.3018 EKtot = 3.2745 EPtot = 0.0274 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4724 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4998 EAMBER (non-restraint) = -0.4724 ------------------------------------------------------------------------------ NSTEP = 8241 TIME(PS) = 8.241 TEMP(K) = 550.66 PRESS = 0.0 Etot = 3.3064 EKtot = 3.2828 EPtot = 0.0236 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4723 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4959 EAMBER (non-restraint) = -0.4723 ------------------------------------------------------------------------------ NSTEP = 8242 TIME(PS) = 8.242 TEMP(K) = 559.23 PRESS = 0.0 Etot = 3.3537 EKtot = 3.3339 EPtot = 0.0198 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4722 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4920 EAMBER (non-restraint) = -0.4722 ------------------------------------------------------------------------------ NSTEP = 8243 TIME(PS) = 8.243 TEMP(K) = 550.69 PRESS = 0.0 Etot = 3.2990 EKtot = 3.2830 EPtot = 0.0160 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4721 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4881 EAMBER (non-restraint) = -0.4721 ------------------------------------------------------------------------------ NSTEP = 8244 TIME(PS) = 8.244 TEMP(K) = 535.43 PRESS = 0.0 Etot = 3.2042 EKtot = 3.1920 EPtot = 0.0122 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4720 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4842 EAMBER (non-restraint) = -0.4720 ------------------------------------------------------------------------------ NSTEP = 8245 TIME(PS) = 8.245 TEMP(K) = 533.56 PRESS = 0.0 Etot = 3.1893 EKtot = 3.1809 EPtot = 0.0084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4804 EAMBER (non-restraint) = -0.4719 ------------------------------------------------------------------------------ NSTEP = 8246 TIME(PS) = 8.246 TEMP(K) = 537.88 PRESS = 0.0 Etot = 3.2112 EKtot = 3.2066 EPtot = 0.0046 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4765 EAMBER (non-restraint) = -0.4719 ------------------------------------------------------------------------------ NSTEP = 8247 TIME(PS) = 8.247 TEMP(K) = 554.07 PRESS = 0.0 Etot = 3.3040 EKtot = 3.3031 EPtot = 0.0008 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4727 EAMBER (non-restraint) = -0.4719 ------------------------------------------------------------------------------ NSTEP = 8248 TIME(PS) = 8.248 TEMP(K) = 567.86 PRESS = 0.0 Etot = 3.3823 EKtot = 3.3854 EPtot = -0.0030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4718 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4688 EAMBER (non-restraint) = -0.4718 ------------------------------------------------------------------------------ NSTEP = 8249 TIME(PS) = 8.249 TEMP(K) = 565.51 PRESS = 0.0 Etot = 3.3645 EKtot = 3.3713 EPtot = -0.0068 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4718 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4650 EAMBER (non-restraint) = -0.4718 ------------------------------------------------------------------------------ NSTEP = 8250 TIME(PS) = 8.250 TEMP(K) = 560.96 PRESS = 0.0 Etot = 3.3337 EKtot = 3.3442 EPtot = -0.0105 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4718 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4613 EAMBER (non-restraint) = -0.4718 ------------------------------------------------------------------------------ NSTEP = 8251 TIME(PS) = 8.251 TEMP(K) = 561.23 PRESS = 0.0 Etot = 3.3316 EKtot = 3.3458 EPtot = -0.0141 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4718 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4576 EAMBER (non-restraint) = -0.4718 ------------------------------------------------------------------------------ NSTEP = 8252 TIME(PS) = 8.252 TEMP(K) = 549.43 PRESS = 0.0 Etot = 3.2578 EKtot = 3.2754 EPtot = -0.0177 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4717 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4541 EAMBER (non-restraint) = -0.4717 ------------------------------------------------------------------------------ NSTEP = 8253 TIME(PS) = 8.253 TEMP(K) = 542.89 PRESS = 0.0 Etot = 3.2154 EKtot = 3.2365 EPtot = -0.0211 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4717 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4506 EAMBER (non-restraint) = -0.4717 ------------------------------------------------------------------------------ NSTEP = 8254 TIME(PS) = 8.254 TEMP(K) = 553.16 PRESS = 0.0 Etot = 3.2731 EKtot = 3.2977 EPtot = -0.0246 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4717 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4471 EAMBER (non-restraint) = -0.4717 ------------------------------------------------------------------------------ NSTEP = 8255 TIME(PS) = 8.255 TEMP(K) = 544.47 PRESS = 0.0 Etot = 3.2178 EKtot = 3.2459 EPtot = -0.0281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4435 EAMBER (non-restraint) = -0.4716 ------------------------------------------------------------------------------ NSTEP = 8256 TIME(PS) = 8.256 TEMP(K) = 536.26 PRESS = 0.0 Etot = 3.1654 EKtot = 3.1969 EPtot = -0.0316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4400 EAMBER (non-restraint) = -0.4716 ------------------------------------------------------------------------------ NSTEP = 8257 TIME(PS) = 8.257 TEMP(K) = 554.49 PRESS = 0.0 Etot = 3.2707 EKtot = 3.3056 EPtot = -0.0350 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4366 EAMBER (non-restraint) = -0.4716 ------------------------------------------------------------------------------ NSTEP = 8258 TIME(PS) = 8.258 TEMP(K) = 591.00 PRESS = 0.0 Etot = 3.4848 EKtot = 3.5233 EPtot = -0.0385 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4715 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4330 EAMBER (non-restraint) = -0.4715 ------------------------------------------------------------------------------ NSTEP = 8259 TIME(PS) = 8.259 TEMP(K) = 610.63 PRESS = 0.0 Etot = 3.5983 EKtot = 3.6403 EPtot = -0.0420 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4714 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4294 EAMBER (non-restraint) = -0.4714 ------------------------------------------------------------------------------ NSTEP = 8260 TIME(PS) = 8.260 TEMP(K) = 621.12 PRESS = 0.0 Etot = 3.6572 EKtot = 3.7029 EPtot = -0.0456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4257 EAMBER (non-restraint) = -0.4713 ------------------------------------------------------------------------------ NSTEP = 8261 TIME(PS) = 8.261 TEMP(K) = 644.12 PRESS = 0.0 Etot = 3.7907 EKtot = 3.8400 EPtot = -0.0493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4220 EAMBER (non-restraint) = -0.4713 ------------------------------------------------------------------------------ NSTEP = 8262 TIME(PS) = 8.262 TEMP(K) = 641.29 PRESS = 0.0 Etot = 3.7701 EKtot = 3.8231 EPtot = -0.0530 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4712 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4181 EAMBER (non-restraint) = -0.4712 ------------------------------------------------------------------------------ NSTEP = 8263 TIME(PS) = 8.263 TEMP(K) = 617.34 PRESS = 0.0 Etot = 3.6236 EKtot = 3.6803 EPtot = -0.0567 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4711 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4144 EAMBER (non-restraint) = -0.4711 ------------------------------------------------------------------------------ NSTEP = 8264 TIME(PS) = 8.264 TEMP(K) = 616.72 PRESS = 0.0 Etot = 3.6162 EKtot = 3.6766 EPtot = -0.0604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4710 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4106 EAMBER (non-restraint) = -0.4710 ------------------------------------------------------------------------------ NSTEP = 8265 TIME(PS) = 8.265 TEMP(K) = 641.41 PRESS = 0.0 Etot = 3.7595 EKtot = 3.8238 EPtot = -0.0643 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4710 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4067 EAMBER (non-restraint) = -0.4710 ------------------------------------------------------------------------------ NSTEP = 8266 TIME(PS) = 8.266 TEMP(K) = 642.88 PRESS = 0.0 Etot = 3.7644 EKtot = 3.8326 EPtot = -0.0681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4709 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4028 EAMBER (non-restraint) = -0.4709 ------------------------------------------------------------------------------ NSTEP = 8267 TIME(PS) = 8.267 TEMP(K) = 649.01 PRESS = 0.0 Etot = 3.7971 EKtot = 3.8691 EPtot = -0.0720 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4709 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3989 EAMBER (non-restraint) = -0.4709 ------------------------------------------------------------------------------ NSTEP = 8268 TIME(PS) = 8.268 TEMP(K) = 678.88 PRESS = 0.0 Etot = 3.9712 EKtot = 4.0472 EPtot = -0.0759 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4709 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3949 EAMBER (non-restraint) = -0.4709 ------------------------------------------------------------------------------ NSTEP = 8269 TIME(PS) = 8.269 TEMP(K) = 699.58 PRESS = 0.0 Etot = 4.0907 EKtot = 4.1706 EPtot = -0.0799 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4708 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3909 EAMBER (non-restraint) = -0.4708 ------------------------------------------------------------------------------ NSTEP = 8270 TIME(PS) = 8.270 TEMP(K) = 707.84 PRESS = 0.0 Etot = 4.1358 EKtot = 4.2198 EPtot = -0.0840 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4708 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3868 EAMBER (non-restraint) = -0.4708 ------------------------------------------------------------------------------ NSTEP = 8271 TIME(PS) = 8.271 TEMP(K) = 690.96 PRESS = 0.0 Etot = 4.0312 EKtot = 4.1192 EPtot = -0.0881 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4708 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3827 EAMBER (non-restraint) = -0.4708 ------------------------------------------------------------------------------ NSTEP = 8272 TIME(PS) = 8.272 TEMP(K) = 687.89 PRESS = 0.0 Etot = 4.0089 EKtot = 4.1009 EPtot = -0.0920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4708 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3788 EAMBER (non-restraint) = -0.4708 ------------------------------------------------------------------------------ NSTEP = 8273 TIME(PS) = 8.273 TEMP(K) = 699.15 PRESS = 0.0 Etot = 4.0721 EKtot = 4.1680 EPtot = -0.0959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3748 EAMBER (non-restraint) = -0.4707 ------------------------------------------------------------------------------ NSTEP = 8274 TIME(PS) = 8.274 TEMP(K) = 712.14 PRESS = 0.0 Etot = 4.1457 EKtot = 4.2455 EPtot = -0.0998 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3709 EAMBER (non-restraint) = -0.4707 ------------------------------------------------------------------------------ NSTEP = 8275 TIME(PS) = 8.275 TEMP(K) = 715.53 PRESS = 0.0 Etot = 4.1620 EKtot = 4.2657 EPtot = -0.1037 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3669 EAMBER (non-restraint) = -0.4706 ------------------------------------------------------------------------------ NSTEP = 8276 TIME(PS) = 8.276 TEMP(K) = 719.54 PRESS = 0.0 Etot = 4.1821 EKtot = 4.2896 EPtot = -0.1075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4705 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3630 EAMBER (non-restraint) = -0.4705 ------------------------------------------------------------------------------ NSTEP = 8277 TIME(PS) = 8.277 TEMP(K) = 739.03 PRESS = 0.0 Etot = 4.2944 EKtot = 4.4058 EPtot = -0.1114 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3590 EAMBER (non-restraint) = -0.4704 ------------------------------------------------------------------------------ NSTEP = 8278 TIME(PS) = 8.278 TEMP(K) = 742.54 PRESS = 0.0 Etot = 4.3114 EKtot = 4.4267 EPtot = -0.1153 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3550 EAMBER (non-restraint) = -0.4703 ------------------------------------------------------------------------------ NSTEP = 8279 TIME(PS) = 8.279 TEMP(K) = 733.11 PRESS = 0.0 Etot = 4.2513 EKtot = 4.3705 EPtot = -0.1191 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4702 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3511 EAMBER (non-restraint) = -0.4702 ------------------------------------------------------------------------------ NSTEP = 8280 TIME(PS) = 8.280 TEMP(K) = 741.37 PRESS = 0.0 Etot = 4.2969 EKtot = 4.4197 EPtot = -0.1228 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4701 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3472 EAMBER (non-restraint) = -0.4701 ------------------------------------------------------------------------------ NSTEP = 8281 TIME(PS) = 8.281 TEMP(K) = 748.97 PRESS = 0.0 Etot = 4.3385 EKtot = 4.4651 EPtot = -0.1266 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4699 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3434 EAMBER (non-restraint) = -0.4699 ------------------------------------------------------------------------------ NSTEP = 8282 TIME(PS) = 8.282 TEMP(K) = 760.44 PRESS = 0.0 Etot = 4.4031 EKtot = 4.5334 EPtot = -0.1304 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4698 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3395 EAMBER (non-restraint) = -0.4698 ------------------------------------------------------------------------------ NSTEP = 8283 TIME(PS) = 8.283 TEMP(K) = 787.64 PRESS = 0.0 Etot = 4.5615 EKtot = 4.6956 EPtot = -0.1341 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4697 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3356 EAMBER (non-restraint) = -0.4697 ------------------------------------------------------------------------------ NSTEP = 8284 TIME(PS) = 8.284 TEMP(K) = 779.72 PRESS = 0.0 Etot = 4.5105 EKtot = 4.6484 EPtot = -0.1379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4696 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3317 EAMBER (non-restraint) = -0.4696 ------------------------------------------------------------------------------ NSTEP = 8285 TIME(PS) = 8.285 TEMP(K) = 774.39 PRESS = 0.0 Etot = 4.4751 EKtot = 4.6166 EPtot = -0.1415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3279 EAMBER (non-restraint) = -0.4695 ------------------------------------------------------------------------------ NSTEP = 8286 TIME(PS) = 8.286 TEMP(K) = 782.71 PRESS = 0.0 Etot = 4.5210 EKtot = 4.6662 EPtot = -0.1452 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4693 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3242 EAMBER (non-restraint) = -0.4693 ------------------------------------------------------------------------------ NSTEP = 8287 TIME(PS) = 8.287 TEMP(K) = 773.21 PRESS = 0.0 Etot = 4.4607 EKtot = 4.6095 EPtot = -0.1488 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4692 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3204 EAMBER (non-restraint) = -0.4692 ------------------------------------------------------------------------------ NSTEP = 8288 TIME(PS) = 8.288 TEMP(K) = 765.67 PRESS = 0.0 Etot = 4.4123 EKtot = 4.5646 EPtot = -0.1523 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3168 EAMBER (non-restraint) = -0.4691 ------------------------------------------------------------------------------ NSTEP = 8289 TIME(PS) = 8.289 TEMP(K) = 769.22 PRESS = 0.0 Etot = 4.4299 EKtot = 4.5857 EPtot = -0.1558 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4690 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3131 EAMBER (non-restraint) = -0.4690 ------------------------------------------------------------------------------ NSTEP = 8290 TIME(PS) = 8.290 TEMP(K) = 764.90 PRESS = 0.0 Etot = 4.4007 EKtot = 4.5600 EPtot = -0.1593 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4689 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3096 EAMBER (non-restraint) = -0.4689 ------------------------------------------------------------------------------ NSTEP = 8291 TIME(PS) = 8.291 TEMP(K) = 759.42 PRESS = 0.0 Etot = 4.3646 EKtot = 4.5273 EPtot = -0.1627 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3060 EAMBER (non-restraint) = -0.4688 ------------------------------------------------------------------------------ NSTEP = 8292 TIME(PS) = 8.292 TEMP(K) = 761.23 PRESS = 0.0 Etot = 4.3719 EKtot = 4.5381 EPtot = -0.1662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4687 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3025 EAMBER (non-restraint) = -0.4687 ------------------------------------------------------------------------------ NSTEP = 8293 TIME(PS) = 8.293 TEMP(K) = 745.65 PRESS = 0.0 Etot = 4.2756 EKtot = 4.4452 EPtot = -0.1696 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4686 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2990 EAMBER (non-restraint) = -0.4686 ------------------------------------------------------------------------------ NSTEP = 8294 TIME(PS) = 8.294 TEMP(K) = 723.07 PRESS = 0.0 Etot = 4.1377 EKtot = 4.3106 EPtot = -0.1729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4686 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2957 EAMBER (non-restraint) = -0.4686 ------------------------------------------------------------------------------ NSTEP = 8295 TIME(PS) = 8.295 TEMP(K) = 710.18 PRESS = 0.0 Etot = 4.0577 EKtot = 4.2338 EPtot = -0.1761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4685 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2924 EAMBER (non-restraint) = -0.4685 ------------------------------------------------------------------------------ NSTEP = 8296 TIME(PS) = 8.296 TEMP(K) = 690.99 PRESS = 0.0 Etot = 3.9400 EKtot = 4.1194 EPtot = -0.1794 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4684 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2891 EAMBER (non-restraint) = -0.4684 ------------------------------------------------------------------------------ NSTEP = 8297 TIME(PS) = 8.297 TEMP(K) = 671.36 PRESS = 0.0 Etot = 3.8198 EKtot = 4.0024 EPtot = -0.1826 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4684 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2858 EAMBER (non-restraint) = -0.4684 ------------------------------------------------------------------------------ NSTEP = 8298 TIME(PS) = 8.298 TEMP(K) = 688.55 PRESS = 0.0 Etot = 3.9191 EKtot = 4.1048 EPtot = -0.1858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4683 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2826 EAMBER (non-restraint) = -0.4683 ------------------------------------------------------------------------------ NSTEP = 8299 TIME(PS) = 8.299 TEMP(K) = 703.10 PRESS = 0.0 Etot = 4.0026 EKtot = 4.1916 EPtot = -0.1890 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4683 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2793 EAMBER (non-restraint) = -0.4683 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 8.300 TEMP(K) = 704.74 PRESS = 0.0 Etot = 4.0093 EKtot = 4.2014 EPtot = -0.1921 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4682 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2761 EAMBER (non-restraint) = -0.4682 ------------------------------------------------------------------------------ NSTEP = 8301 TIME(PS) = 8.301 TEMP(K) = 718.05 PRESS = 0.0 Etot = 4.0854 EKtot = 4.2807 EPtot = -0.1953 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4682 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2729 EAMBER (non-restraint) = -0.4682 ------------------------------------------------------------------------------ NSTEP = 8302 TIME(PS) = 8.302 TEMP(K) = 724.88 PRESS = 0.0 Etot = 4.1230 EKtot = 4.3214 EPtot = -0.1984 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4682 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2697 EAMBER (non-restraint) = -0.4682 ------------------------------------------------------------------------------ NSTEP = 8303 TIME(PS) = 8.303 TEMP(K) = 707.35 PRESS = 0.0 Etot = 4.0153 EKtot = 4.2169 EPtot = -0.2016 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4681 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2666 EAMBER (non-restraint) = -0.4681 ------------------------------------------------------------------------------ NSTEP = 8304 TIME(PS) = 8.304 TEMP(K) = 688.84 PRESS = 0.0 Etot = 3.9020 EKtot = 4.1066 EPtot = -0.2046 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4681 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2635 EAMBER (non-restraint) = -0.4681 ------------------------------------------------------------------------------ NSTEP = 8305 TIME(PS) = 8.305 TEMP(K) = 688.86 PRESS = 0.0 Etot = 3.8991 EKtot = 4.1067 EPtot = -0.2075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4681 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2605 EAMBER (non-restraint) = -0.4681 ------------------------------------------------------------------------------ NSTEP = 8306 TIME(PS) = 8.306 TEMP(K) = 673.34 PRESS = 0.0 Etot = 3.8037 EKtot = 4.0142 EPtot = -0.2105 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4680 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2576 EAMBER (non-restraint) = -0.4680 ------------------------------------------------------------------------------ NSTEP = 8307 TIME(PS) = 8.307 TEMP(K) = 672.74 PRESS = 0.0 Etot = 3.7973 EKtot = 4.0106 EPtot = -0.2133 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4680 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2547 EAMBER (non-restraint) = -0.4680 ------------------------------------------------------------------------------ NSTEP = 8308 TIME(PS) = 8.308 TEMP(K) = 688.30 PRESS = 0.0 Etot = 3.8870 EKtot = 4.1033 EPtot = -0.2163 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4680 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2517 EAMBER (non-restraint) = -0.4680 ------------------------------------------------------------------------------ NSTEP = 8309 TIME(PS) = 8.309 TEMP(K) = 691.62 PRESS = 0.0 Etot = 3.9040 EKtot = 4.1231 EPtot = -0.2192 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4680 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2488 EAMBER (non-restraint) = -0.4680 ------------------------------------------------------------------------------ NSTEP = 8310 TIME(PS) = 8.310 TEMP(K) = 699.52 PRESS = 0.0 Etot = 3.9482 EKtot = 4.1703 EPtot = -0.2221 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4680 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2459 EAMBER (non-restraint) = -0.4680 ------------------------------------------------------------------------------ NSTEP = 8311 TIME(PS) = 8.311 TEMP(K) = 696.80 PRESS = 0.0 Etot = 3.9290 EKtot = 4.1540 EPtot = -0.2250 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4679 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2429 EAMBER (non-restraint) = -0.4679 ------------------------------------------------------------------------------ NSTEP = 8312 TIME(PS) = 8.312 TEMP(K) = 677.65 PRESS = 0.0 Etot = 3.8121 EKtot = 4.0399 EPtot = -0.2278 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4679 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2401 EAMBER (non-restraint) = -0.4679 ------------------------------------------------------------------------------ NSTEP = 8313 TIME(PS) = 8.313 TEMP(K) = 646.23 PRESS = 0.0 Etot = 3.6219 EKtot = 3.8526 EPtot = -0.2306 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4678 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2372 EAMBER (non-restraint) = -0.4678 ------------------------------------------------------------------------------ NSTEP = 8314 TIME(PS) = 8.314 TEMP(K) = 610.48 PRESS = 0.0 Etot = 3.4061 EKtot = 3.6394 EPtot = -0.2333 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4678 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2346 EAMBER (non-restraint) = -0.4678 ------------------------------------------------------------------------------ NSTEP = 8315 TIME(PS) = 8.315 TEMP(K) = 590.73 PRESS = 0.0 Etot = 3.2858 EKtot = 3.5217 EPtot = -0.2359 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4678 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2319 EAMBER (non-restraint) = -0.4678 ------------------------------------------------------------------------------ NSTEP = 8316 TIME(PS) = 8.316 TEMP(K) = 608.38 PRESS = 0.0 Etot = 3.3885 EKtot = 3.6269 EPtot = -0.2384 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4678 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2294 EAMBER (non-restraint) = -0.4678 ------------------------------------------------------------------------------ NSTEP = 8317 TIME(PS) = 8.317 TEMP(K) = 620.25 PRESS = 0.0 Etot = 3.4568 EKtot = 3.6977 EPtot = -0.2409 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4677 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2268 EAMBER (non-restraint) = -0.4677 ------------------------------------------------------------------------------ NSTEP = 8318 TIME(PS) = 8.318 TEMP(K) = 618.50 PRESS = 0.0 Etot = 3.4438 EKtot = 3.6872 EPtot = -0.2434 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4676 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2243 EAMBER (non-restraint) = -0.4676 ------------------------------------------------------------------------------ NSTEP = 8319 TIME(PS) = 8.319 TEMP(K) = 630.49 PRESS = 0.0 Etot = 3.5129 EKtot = 3.7587 EPtot = -0.2458 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4675 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2217 EAMBER (non-restraint) = -0.4675 ------------------------------------------------------------------------------ NSTEP = 8320 TIME(PS) = 8.320 TEMP(K) = 646.68 PRESS = 0.0 Etot = 3.6070 EKtot = 3.8552 EPtot = -0.2482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4674 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2192 EAMBER (non-restraint) = -0.4674 ------------------------------------------------------------------------------ NSTEP = 8321 TIME(PS) = 8.321 TEMP(K) = 671.63 PRESS = 0.0 Etot = 3.7533 EKtot = 4.0040 EPtot = -0.2507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4673 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2166 EAMBER (non-restraint) = -0.4673 ------------------------------------------------------------------------------ NSTEP = 8322 TIME(PS) = 8.322 TEMP(K) = 679.27 PRESS = 0.0 Etot = 3.7963 EKtot = 4.0495 EPtot = -0.2532 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4672 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2140 EAMBER (non-restraint) = -0.4672 ------------------------------------------------------------------------------ NSTEP = 8323 TIME(PS) = 8.323 TEMP(K) = 674.88 PRESS = 0.0 Etot = 3.7677 EKtot = 4.0233 EPtot = -0.2556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4672 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2115 EAMBER (non-restraint) = -0.4672 ------------------------------------------------------------------------------ NSTEP = 8324 TIME(PS) = 8.324 TEMP(K) = 665.79 PRESS = 0.0 Etot = 3.7111 EKtot = 3.9691 EPtot = -0.2580 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4671 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2091 EAMBER (non-restraint) = -0.4671 ------------------------------------------------------------------------------ NSTEP = 8325 TIME(PS) = 8.325 TEMP(K) = 651.09 PRESS = 0.0 Etot = 3.6211 EKtot = 3.8815 EPtot = -0.2604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4671 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2066 EAMBER (non-restraint) = -0.4671 ------------------------------------------------------------------------------ NSTEP = 8326 TIME(PS) = 8.326 TEMP(K) = 633.29 PRESS = 0.0 Etot = 3.5127 EKtot = 3.7754 EPtot = -0.2627 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4670 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2043 EAMBER (non-restraint) = -0.4670 ------------------------------------------------------------------------------ NSTEP = 8327 TIME(PS) = 8.327 TEMP(K) = 632.19 PRESS = 0.0 Etot = 3.5038 EKtot = 3.7688 EPtot = -0.2650 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4670 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2019 EAMBER (non-restraint) = -0.4670 ------------------------------------------------------------------------------ NSTEP = 8328 TIME(PS) = 8.328 TEMP(K) = 660.51 PRESS = 0.0 Etot = 3.6704 EKtot = 3.9377 EPtot = -0.2673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4669 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1996 EAMBER (non-restraint) = -0.4669 ------------------------------------------------------------------------------ NSTEP = 8329 TIME(PS) = 8.329 TEMP(K) = 684.96 PRESS = 0.0 Etot = 3.8138 EKtot = 4.0835 EPtot = -0.2696 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4669 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1972 EAMBER (non-restraint) = -0.4669 ------------------------------------------------------------------------------ NSTEP = 8330 TIME(PS) = 8.330 TEMP(K) = 698.77 PRESS = 0.0 Etot = 3.8938 EKtot = 4.1658 EPtot = -0.2719 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4668 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1949 EAMBER (non-restraint) = -0.4668 ------------------------------------------------------------------------------ NSTEP = 8331 TIME(PS) = 8.331 TEMP(K) = 704.69 PRESS = 0.0 Etot = 3.9268 EKtot = 4.2010 EPtot = -0.2742 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4668 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1926 EAMBER (non-restraint) = -0.4668 ------------------------------------------------------------------------------ NSTEP = 8332 TIME(PS) = 8.332 TEMP(K) = 697.50 PRESS = 0.0 Etot = 3.8818 EKtot = 4.1582 EPtot = -0.2764 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4668 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1903 EAMBER (non-restraint) = -0.4668 ------------------------------------------------------------------------------ NSTEP = 8333 TIME(PS) = 8.333 TEMP(K) = 684.50 PRESS = 0.0 Etot = 3.8021 EKtot = 4.0807 EPtot = -0.2786 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4667 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1881 EAMBER (non-restraint) = -0.4667 ------------------------------------------------------------------------------ NSTEP = 8334 TIME(PS) = 8.334 TEMP(K) = 684.51 PRESS = 0.0 Etot = 3.8000 EKtot = 4.0808 EPtot = -0.2808 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4667 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1859 EAMBER (non-restraint) = -0.4667 ------------------------------------------------------------------------------ NSTEP = 8335 TIME(PS) = 8.335 TEMP(K) = 694.50 PRESS = 0.0 Etot = 3.8574 EKtot = 4.1403 EPtot = -0.2829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4666 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1837 EAMBER (non-restraint) = -0.4666 ------------------------------------------------------------------------------ NSTEP = 8336 TIME(PS) = 8.336 TEMP(K) = 686.73 PRESS = 0.0 Etot = 3.8090 EKtot = 4.0940 EPtot = -0.2850 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4665 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1815 EAMBER (non-restraint) = -0.4665 ------------------------------------------------------------------------------ NSTEP = 8337 TIME(PS) = 8.337 TEMP(K) = 674.90 PRESS = 0.0 Etot = 3.7364 EKtot = 4.0235 EPtot = -0.2870 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4665 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1794 EAMBER (non-restraint) = -0.4665 ------------------------------------------------------------------------------ NSTEP = 8338 TIME(PS) = 8.338 TEMP(K) = 676.51 PRESS = 0.0 Etot = 3.7441 EKtot = 4.0331 EPtot = -0.2890 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4664 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1774 EAMBER (non-restraint) = -0.4664 ------------------------------------------------------------------------------ NSTEP = 8339 TIME(PS) = 8.339 TEMP(K) = 672.64 PRESS = 0.0 Etot = 3.7191 EKtot = 4.0100 EPtot = -0.2909 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4663 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1754 EAMBER (non-restraint) = -0.4663 ------------------------------------------------------------------------------ NSTEP = 8340 TIME(PS) = 8.340 TEMP(K) = 665.01 PRESS = 0.0 Etot = 3.6717 EKtot = 3.9645 EPtot = -0.2928 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4662 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1734 EAMBER (non-restraint) = -0.4662 ------------------------------------------------------------------------------ NSTEP = 8341 TIME(PS) = 8.341 TEMP(K) = 680.00 PRESS = 0.0 Etot = 3.7592 EKtot = 4.0539 EPtot = -0.2946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4661 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1715 EAMBER (non-restraint) = -0.4661 ------------------------------------------------------------------------------ NSTEP = 8342 TIME(PS) = 8.342 TEMP(K) = 688.24 PRESS = 0.0 Etot = 3.8064 EKtot = 4.1030 EPtot = -0.2966 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4660 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1694 EAMBER (non-restraint) = -0.4660 ------------------------------------------------------------------------------ NSTEP = 8343 TIME(PS) = 8.343 TEMP(K) = 677.92 PRESS = 0.0 Etot = 3.7430 EKtot = 4.0415 EPtot = -0.2985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4660 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1675 EAMBER (non-restraint) = -0.4660 ------------------------------------------------------------------------------ NSTEP = 8344 TIME(PS) = 8.344 TEMP(K) = 680.55 PRESS = 0.0 Etot = 3.7569 EKtot = 4.0571 EPtot = -0.3003 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4659 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1656 EAMBER (non-restraint) = -0.4659 ------------------------------------------------------------------------------ NSTEP = 8345 TIME(PS) = 8.345 TEMP(K) = 674.30 PRESS = 0.0 Etot = 3.7180 EKtot = 4.0199 EPtot = -0.3019 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4657 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1638 EAMBER (non-restraint) = -0.4657 ------------------------------------------------------------------------------ NSTEP = 8346 TIME(PS) = 8.346 TEMP(K) = 660.34 PRESS = 0.0 Etot = 3.6331 EKtot = 3.9366 EPtot = -0.3035 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4655 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1621 EAMBER (non-restraint) = -0.4655 ------------------------------------------------------------------------------ NSTEP = 8347 TIME(PS) = 8.347 TEMP(K) = 660.87 PRESS = 0.0 Etot = 3.6348 EKtot = 3.9398 EPtot = -0.3050 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4654 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1604 EAMBER (non-restraint) = -0.4654 ------------------------------------------------------------------------------ NSTEP = 8348 TIME(PS) = 8.348 TEMP(K) = 650.99 PRESS = 0.0 Etot = 3.5744 EKtot = 3.8809 EPtot = -0.3065 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4652 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1587 EAMBER (non-restraint) = -0.4652 ------------------------------------------------------------------------------ NSTEP = 8349 TIME(PS) = 8.349 TEMP(K) = 636.07 PRESS = 0.0 Etot = 3.4841 EKtot = 3.7920 EPtot = -0.3079 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4650 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1571 EAMBER (non-restraint) = -0.4650 ------------------------------------------------------------------------------ NSTEP = 8350 TIME(PS) = 8.350 TEMP(K) = 629.88 PRESS = 0.0 Etot = 3.4458 EKtot = 3.7551 EPtot = -0.3093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4648 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1555 EAMBER (non-restraint) = -0.4648 ------------------------------------------------------------------------------ NSTEP = 8351 TIME(PS) = 8.351 TEMP(K) = 646.44 PRESS = 0.0 Etot = 3.5432 EKtot = 3.8538 EPtot = -0.3106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4646 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1540 EAMBER (non-restraint) = -0.4646 ------------------------------------------------------------------------------ NSTEP = 8352 TIME(PS) = 8.352 TEMP(K) = 654.70 PRESS = 0.0 Etot = 3.5912 EKtot = 3.9031 EPtot = -0.3119 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4644 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1525 EAMBER (non-restraint) = -0.4644 ------------------------------------------------------------------------------ NSTEP = 8353 TIME(PS) = 8.353 TEMP(K) = 646.82 PRESS = 0.0 Etot = 3.5430 EKtot = 3.8560 EPtot = -0.3131 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4642 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1511 EAMBER (non-restraint) = -0.4642 ------------------------------------------------------------------------------ NSTEP = 8354 TIME(PS) = 8.354 TEMP(K) = 645.17 PRESS = 0.0 Etot = 3.5320 EKtot = 3.8462 EPtot = -0.3142 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4640 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1497 EAMBER (non-restraint) = -0.4640 ------------------------------------------------------------------------------ NSTEP = 8355 TIME(PS) = 8.355 TEMP(K) = 643.25 PRESS = 0.0 Etot = 3.5195 EKtot = 3.8348 EPtot = -0.3153 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4637 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1484 EAMBER (non-restraint) = -0.4637 ------------------------------------------------------------------------------ NSTEP = 8356 TIME(PS) = 8.356 TEMP(K) = 649.41 PRESS = 0.0 Etot = 3.5551 EKtot = 3.8715 EPtot = -0.3164 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4635 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1471 EAMBER (non-restraint) = -0.4635 ------------------------------------------------------------------------------ NSTEP = 8357 TIME(PS) = 8.357 TEMP(K) = 661.92 PRESS = 0.0 Etot = 3.6286 EKtot = 3.9461 EPtot = -0.3175 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4632 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1458 EAMBER (non-restraint) = -0.4632 ------------------------------------------------------------------------------ NSTEP = 8358 TIME(PS) = 8.358 TEMP(K) = 673.36 PRESS = 0.0 Etot = 3.6958 EKtot = 4.0143 EPtot = -0.3185 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4630 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1445 EAMBER (non-restraint) = -0.4630 ------------------------------------------------------------------------------ NSTEP = 8359 TIME(PS) = 8.359 TEMP(K) = 678.59 PRESS = 0.0 Etot = 3.7260 EKtot = 4.0455 EPtot = -0.3195 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4628 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1433 EAMBER (non-restraint) = -0.4628 ------------------------------------------------------------------------------ NSTEP = 8360 TIME(PS) = 8.360 TEMP(K) = 686.90 PRESS = 0.0 Etot = 3.7745 EKtot = 4.0950 EPtot = -0.3204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4625 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1421 EAMBER (non-restraint) = -0.4625 ------------------------------------------------------------------------------ NSTEP = 8361 TIME(PS) = 8.361 TEMP(K) = 687.21 PRESS = 0.0 Etot = 3.7754 EKtot = 4.0969 EPtot = -0.3215 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4623 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1409 EAMBER (non-restraint) = -0.4623 ------------------------------------------------------------------------------ NSTEP = 8362 TIME(PS) = 8.362 TEMP(K) = 685.61 PRESS = 0.0 Etot = 3.7648 EKtot = 4.0873 EPtot = -0.3225 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4622 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1397 EAMBER (non-restraint) = -0.4622 ------------------------------------------------------------------------------ NSTEP = 8363 TIME(PS) = 8.363 TEMP(K) = 683.71 PRESS = 0.0 Etot = 3.7525 EKtot = 4.0760 EPtot = -0.3235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4620 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1385 EAMBER (non-restraint) = -0.4620 ------------------------------------------------------------------------------ NSTEP = 8364 TIME(PS) = 8.364 TEMP(K) = 667.43 PRESS = 0.0 Etot = 3.6545 EKtot = 3.9789 EPtot = -0.3244 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1374 EAMBER (non-restraint) = -0.4618 ------------------------------------------------------------------------------ NSTEP = 8365 TIME(PS) = 8.365 TEMP(K) = 680.08 PRESS = 0.0 Etot = 3.7290 EKtot = 4.0543 EPtot = -0.3253 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4617 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1364 EAMBER (non-restraint) = -0.4617 ------------------------------------------------------------------------------ NSTEP = 8366 TIME(PS) = 8.366 TEMP(K) = 713.49 PRESS = 0.0 Etot = 3.9272 EKtot = 4.2535 EPtot = -0.3263 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4615 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1352 EAMBER (non-restraint) = -0.4615 ------------------------------------------------------------------------------ NSTEP = 8367 TIME(PS) = 8.367 TEMP(K) = 721.13 PRESS = 0.0 Etot = 3.9718 EKtot = 4.2990 EPtot = -0.3272 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4614 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1341 EAMBER (non-restraint) = -0.4614 ------------------------------------------------------------------------------ NSTEP = 8368 TIME(PS) = 8.368 TEMP(K) = 728.65 PRESS = 0.0 Etot = 4.0158 EKtot = 4.3439 EPtot = -0.3282 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4612 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1330 EAMBER (non-restraint) = -0.4612 ------------------------------------------------------------------------------ NSTEP = 8369 TIME(PS) = 8.369 TEMP(K) = 730.38 PRESS = 0.0 Etot = 4.0251 EKtot = 4.3542 EPtot = -0.3291 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4611 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1320 EAMBER (non-restraint) = -0.4611 ------------------------------------------------------------------------------ NSTEP = 8370 TIME(PS) = 8.370 TEMP(K) = 725.98 PRESS = 0.0 Etot = 3.9981 EKtot = 4.3280 EPtot = -0.3299 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4609 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1309 EAMBER (non-restraint) = -0.4609 ------------------------------------------------------------------------------ NSTEP = 8371 TIME(PS) = 8.371 TEMP(K) = 719.83 PRESS = 0.0 Etot = 3.9606 EKtot = 4.2913 EPtot = -0.3308 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4607 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1300 EAMBER (non-restraint) = -0.4607 ------------------------------------------------------------------------------ NSTEP = 8372 TIME(PS) = 8.372 TEMP(K) = 703.60 PRESS = 0.0 Etot = 3.8630 EKtot = 4.1946 EPtot = -0.3316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4605 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1290 EAMBER (non-restraint) = -0.4605 ------------------------------------------------------------------------------ NSTEP = 8373 TIME(PS) = 8.373 TEMP(K) = 703.26 PRESS = 0.0 Etot = 3.8602 EKtot = 4.1925 EPtot = -0.3324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4604 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1280 EAMBER (non-restraint) = -0.4604 ------------------------------------------------------------------------------ NSTEP = 8374 TIME(PS) = 8.374 TEMP(K) = 706.91 PRESS = 0.0 Etot = 3.8812 EKtot = 4.2143 EPtot = -0.3331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4602 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1271 EAMBER (non-restraint) = -0.4602 ------------------------------------------------------------------------------ NSTEP = 8375 TIME(PS) = 8.375 TEMP(K) = 696.89 PRESS = 0.0 Etot = 3.8208 EKtot = 4.1546 EPtot = -0.3338 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4600 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1262 EAMBER (non-restraint) = -0.4600 ------------------------------------------------------------------------------ NSTEP = 8376 TIME(PS) = 8.376 TEMP(K) = 691.97 PRESS = 0.0 Etot = 3.7908 EKtot = 4.1252 EPtot = -0.3344 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4598 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1253 EAMBER (non-restraint) = -0.4598 ------------------------------------------------------------------------------ NSTEP = 8377 TIME(PS) = 8.377 TEMP(K) = 682.26 PRESS = 0.0 Etot = 3.7322 EKtot = 4.0673 EPtot = -0.3351 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4596 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1245 EAMBER (non-restraint) = -0.4596 ------------------------------------------------------------------------------ NSTEP = 8378 TIME(PS) = 8.378 TEMP(K) = 678.35 PRESS = 0.0 Etot = 3.7083 EKtot = 4.0440 EPtot = -0.3357 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4594 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1237 EAMBER (non-restraint) = -0.4594 ------------------------------------------------------------------------------ NSTEP = 8379 TIME(PS) = 8.379 TEMP(K) = 693.61 PRESS = 0.0 Etot = 3.7986 EKtot = 4.1350 EPtot = -0.3364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4593 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1229 EAMBER (non-restraint) = -0.4593 ------------------------------------------------------------------------------ NSTEP = 8380 TIME(PS) = 8.380 TEMP(K) = 704.46 PRESS = 0.0 Etot = 3.8626 EKtot = 4.1997 EPtot = -0.3370 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4592 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1221 EAMBER (non-restraint) = -0.4592 ------------------------------------------------------------------------------ NSTEP = 8381 TIME(PS) = 8.381 TEMP(K) = 707.44 PRESS = 0.0 Etot = 3.8797 EKtot = 4.2174 EPtot = -0.3377 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4591 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1214 EAMBER (non-restraint) = -0.4591 ------------------------------------------------------------------------------ NSTEP = 8382 TIME(PS) = 8.382 TEMP(K) = 725.68 PRESS = 0.0 Etot = 3.9878 EKtot = 4.3262 EPtot = -0.3383 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4589 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1206 EAMBER (non-restraint) = -0.4589 ------------------------------------------------------------------------------ NSTEP = 8383 TIME(PS) = 8.383 TEMP(K) = 738.92 PRESS = 0.0 Etot = 4.0662 EKtot = 4.4051 EPtot = -0.3390 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1198 EAMBER (non-restraint) = -0.4588 ------------------------------------------------------------------------------ NSTEP = 8384 TIME(PS) = 8.384 TEMP(K) = 726.33 PRESS = 0.0 Etot = 3.9905 EKtot = 4.3301 EPtot = -0.3396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4587 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1191 EAMBER (non-restraint) = -0.4587 ------------------------------------------------------------------------------ NSTEP = 8385 TIME(PS) = 8.385 TEMP(K) = 739.61 PRESS = 0.0 Etot = 4.0690 EKtot = 4.4092 EPtot = -0.3402 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4585 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1183 EAMBER (non-restraint) = -0.4585 ------------------------------------------------------------------------------ NSTEP = 8386 TIME(PS) = 8.386 TEMP(K) = 760.08 PRESS = 0.0 Etot = 4.1903 EKtot = 4.5313 EPtot = -0.3409 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4584 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1175 EAMBER (non-restraint) = -0.4584 ------------------------------------------------------------------------------ NSTEP = 8387 TIME(PS) = 8.387 TEMP(K) = 762.33 PRESS = 0.0 Etot = 4.2032 EKtot = 4.5447 EPtot = -0.3415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4582 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1167 EAMBER (non-restraint) = -0.4582 ------------------------------------------------------------------------------ NSTEP = 8388 TIME(PS) = 8.388 TEMP(K) = 768.23 PRESS = 0.0 Etot = 4.2378 EKtot = 4.5798 EPtot = -0.3421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4581 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1160 EAMBER (non-restraint) = -0.4581 ------------------------------------------------------------------------------ NSTEP = 8389 TIME(PS) = 8.389 TEMP(K) = 779.83 PRESS = 0.0 Etot = 4.3064 EKtot = 4.6490 EPtot = -0.3426 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4579 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1154 EAMBER (non-restraint) = -0.4579 ------------------------------------------------------------------------------ NSTEP = 8390 TIME(PS) = 8.390 TEMP(K) = 779.63 PRESS = 0.0 Etot = 4.3047 EKtot = 4.6478 EPtot = -0.3431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4578 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1147 EAMBER (non-restraint) = -0.4578 ------------------------------------------------------------------------------ NSTEP = 8391 TIME(PS) = 8.391 TEMP(K) = 769.63 PRESS = 0.0 Etot = 4.2447 EKtot = 4.5882 EPtot = -0.3435 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4576 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1141 EAMBER (non-restraint) = -0.4576 ------------------------------------------------------------------------------ NSTEP = 8392 TIME(PS) = 8.392 TEMP(K) = 758.13 PRESS = 0.0 Etot = 4.1758 EKtot = 4.5196 EPtot = -0.3438 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4574 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1136 EAMBER (non-restraint) = -0.4574 ------------------------------------------------------------------------------ NSTEP = 8393 TIME(PS) = 8.393 TEMP(K) = 740.91 PRESS = 0.0 Etot = 4.0728 EKtot = 4.4170 EPtot = -0.3442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4572 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1131 EAMBER (non-restraint) = -0.4572 ------------------------------------------------------------------------------ NSTEP = 8394 TIME(PS) = 8.394 TEMP(K) = 725.20 PRESS = 0.0 Etot = 3.9788 EKtot = 4.3233 EPtot = -0.3445 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4571 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1126 EAMBER (non-restraint) = -0.4571 ------------------------------------------------------------------------------ NSTEP = 8395 TIME(PS) = 8.395 TEMP(K) = 720.50 PRESS = 0.0 Etot = 3.9505 EKtot = 4.2953 EPtot = -0.3448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4569 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1121 EAMBER (non-restraint) = -0.4569 ------------------------------------------------------------------------------ NSTEP = 8396 TIME(PS) = 8.396 TEMP(K) = 728.90 PRESS = 0.0 Etot = 4.0003 EKtot = 4.3454 EPtot = -0.3451 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4567 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1116 EAMBER (non-restraint) = -0.4567 ------------------------------------------------------------------------------ NSTEP = 8397 TIME(PS) = 8.397 TEMP(K) = 760.51 PRESS = 0.0 Etot = 4.1886 EKtot = 4.5338 EPtot = -0.3453 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4565 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1113 EAMBER (non-restraint) = -0.4565 ------------------------------------------------------------------------------ NSTEP = 8398 TIME(PS) = 8.398 TEMP(K) = 789.81 PRESS = 0.0 Etot = 4.3631 EKtot = 4.7085 EPtot = -0.3454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4563 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1109 EAMBER (non-restraint) = -0.4563 ------------------------------------------------------------------------------ NSTEP = 8399 TIME(PS) = 8.399 TEMP(K) = 790.19 PRESS = 0.0 Etot = 4.3653 EKtot = 4.7108 EPtot = -0.3454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4561 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1107 EAMBER (non-restraint) = -0.4561 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 8.400 TEMP(K) = 768.81 PRESS = 0.0 Etot = 4.2378 EKtot = 4.5833 EPtot = -0.3455 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4559 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1104 EAMBER (non-restraint) = -0.4559 ------------------------------------------------------------------------------ NSTEP = 8401 TIME(PS) = 8.401 TEMP(K) = 747.27 PRESS = 0.0 Etot = 4.1092 EKtot = 4.4549 EPtot = -0.3457 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4558 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1101 EAMBER (non-restraint) = -0.4558 ------------------------------------------------------------------------------ NSTEP = 8402 TIME(PS) = 8.402 TEMP(K) = 764.98 PRESS = 0.0 Etot = 4.2147 EKtot = 4.5605 EPtot = -0.3458 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4556 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1098 EAMBER (non-restraint) = -0.4556 ------------------------------------------------------------------------------ NSTEP = 8403 TIME(PS) = 8.403 TEMP(K) = 786.38 PRESS = 0.0 Etot = 4.3420 EKtot = 4.6880 EPtot = -0.3460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4555 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1095 EAMBER (non-restraint) = -0.4555 ------------------------------------------------------------------------------ NSTEP = 8404 TIME(PS) = 8.404 TEMP(K) = 799.43 PRESS = 0.0 Etot = 4.4197 EKtot = 4.7659 EPtot = -0.3462 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4553 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1092 EAMBER (non-restraint) = -0.4553 ------------------------------------------------------------------------------ NSTEP = 8405 TIME(PS) = 8.405 TEMP(K) = 823.84 PRESS = 0.0 Etot = 4.5650 EKtot = 4.9114 EPtot = -0.3464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4552 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1088 EAMBER (non-restraint) = -0.4552 ------------------------------------------------------------------------------ NSTEP = 8406 TIME(PS) = 8.406 TEMP(K) = 843.90 PRESS = 0.0 Etot = 4.6845 EKtot = 5.0310 EPtot = -0.3465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4550 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1086 EAMBER (non-restraint) = -0.4550 ------------------------------------------------------------------------------ NSTEP = 8407 TIME(PS) = 8.407 TEMP(K) = 859.79 PRESS = 0.0 Etot = 4.7791 EKtot = 5.1257 EPtot = -0.3466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4549 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1083 EAMBER (non-restraint) = -0.4549 ------------------------------------------------------------------------------ NSTEP = 8408 TIME(PS) = 8.408 TEMP(K) = 866.09 PRESS = 0.0 Etot = 4.8166 EKtot = 5.1633 EPtot = -0.3466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4547 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1081 EAMBER (non-restraint) = -0.4547 ------------------------------------------------------------------------------ NSTEP = 8409 TIME(PS) = 8.409 TEMP(K) = 853.69 PRESS = 0.0 Etot = 4.7427 EKtot = 5.0893 EPtot = -0.3466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4545 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1079 EAMBER (non-restraint) = -0.4545 ------------------------------------------------------------------------------ NSTEP = 8410 TIME(PS) = 8.410 TEMP(K) = 845.98 PRESS = 0.0 Etot = 4.6968 EKtot = 5.0434 EPtot = -0.3466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4543 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1078 EAMBER (non-restraint) = -0.4543 ------------------------------------------------------------------------------ NSTEP = 8411 TIME(PS) = 8.411 TEMP(K) = 848.51 PRESS = 0.0 Etot = 4.7120 EKtot = 5.0585 EPtot = -0.3465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4542 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1077 EAMBER (non-restraint) = -0.4542 ------------------------------------------------------------------------------ NSTEP = 8412 TIME(PS) = 8.412 TEMP(K) = 836.46 PRESS = 0.0 Etot = 4.6403 EKtot = 4.9866 EPtot = -0.3463 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4540 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1076 EAMBER (non-restraint) = -0.4540 ------------------------------------------------------------------------------ NSTEP = 8413 TIME(PS) = 8.413 TEMP(K) = 818.07 PRESS = 0.0 Etot = 4.5307 EKtot = 4.8770 EPtot = -0.3463 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4538 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1075 EAMBER (non-restraint) = -0.4538 ------------------------------------------------------------------------------ NSTEP = 8414 TIME(PS) = 8.414 TEMP(K) = 815.70 PRESS = 0.0 Etot = 4.5167 EKtot = 4.8629 EPtot = -0.3462 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4536 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1074 EAMBER (non-restraint) = -0.4536 ------------------------------------------------------------------------------ NSTEP = 8415 TIME(PS) = 8.415 TEMP(K) = 842.05 PRESS = 0.0 Etot = 4.6739 EKtot = 5.0200 EPtot = -0.3461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4535 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1074 EAMBER (non-restraint) = -0.4535 ------------------------------------------------------------------------------ NSTEP = 8416 TIME(PS) = 8.416 TEMP(K) = 865.57 PRESS = 0.0 Etot = 4.8142 EKtot = 5.1602 EPtot = -0.3459 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4533 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1074 EAMBER (non-restraint) = -0.4533 ------------------------------------------------------------------------------ NSTEP = 8417 TIME(PS) = 8.417 TEMP(K) = 884.96 PRESS = 0.0 Etot = 4.9300 EKtot = 5.2758 EPtot = -0.3458 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4531 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1074 EAMBER (non-restraint) = -0.4531 ------------------------------------------------------------------------------ NSTEP = 8418 TIME(PS) = 8.418 TEMP(K) = 885.61 PRESS = 0.0 Etot = 4.9341 EKtot = 5.2796 EPtot = -0.3456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4530 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1074 EAMBER (non-restraint) = -0.4530 ------------------------------------------------------------------------------ NSTEP = 8419 TIME(PS) = 8.419 TEMP(K) = 856.11 PRESS = 0.0 Etot = 4.7584 EKtot = 5.1038 EPtot = -0.3454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4528 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1074 EAMBER (non-restraint) = -0.4528 ------------------------------------------------------------------------------ NSTEP = 8420 TIME(PS) = 8.420 TEMP(K) = 850.14 PRESS = 0.0 Etot = 4.7231 EKtot = 5.0682 EPtot = -0.3451 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4526 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1075 EAMBER (non-restraint) = -0.4526 ------------------------------------------------------------------------------ NSTEP = 8421 TIME(PS) = 8.421 TEMP(K) = 837.64 PRESS = 0.0 Etot = 4.6488 EKtot = 4.9937 EPtot = -0.3449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4525 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1076 EAMBER (non-restraint) = -0.4525 ------------------------------------------------------------------------------ NSTEP = 8422 TIME(PS) = 8.422 TEMP(K) = 823.04 PRESS = 0.0 Etot = 4.5619 EKtot = 4.9066 EPtot = -0.3447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4524 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1077 EAMBER (non-restraint) = -0.4524 ------------------------------------------------------------------------------ NSTEP = 8423 TIME(PS) = 8.423 TEMP(K) = 856.93 PRESS = 0.0 Etot = 4.7643 EKtot = 5.1087 EPtot = -0.3443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4522 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1079 EAMBER (non-restraint) = -0.4522 ------------------------------------------------------------------------------ NSTEP = 8424 TIME(PS) = 8.424 TEMP(K) = 876.68 PRESS = 0.0 Etot = 4.8825 EKtot = 5.2264 EPtot = -0.3439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4520 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1081 EAMBER (non-restraint) = -0.4520 ------------------------------------------------------------------------------ NSTEP = 8425 TIME(PS) = 8.425 TEMP(K) = 878.65 PRESS = 0.0 Etot = 4.8947 EKtot = 5.2381 EPtot = -0.3435 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4519 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1084 EAMBER (non-restraint) = -0.4519 ------------------------------------------------------------------------------ NSTEP = 8426 TIME(PS) = 8.426 TEMP(K) = 894.03 PRESS = 0.0 Etot = 4.9869 EKtot = 5.3298 EPtot = -0.3430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4517 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1087 EAMBER (non-restraint) = -0.4517 ------------------------------------------------------------------------------ NSTEP = 8427 TIME(PS) = 8.427 TEMP(K) = 905.28 PRESS = 0.0 Etot = 5.0545 EKtot = 5.3969 EPtot = -0.3424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4515 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1091 EAMBER (non-restraint) = -0.4515 ------------------------------------------------------------------------------ NSTEP = 8428 TIME(PS) = 8.428 TEMP(K) = 911.62 PRESS = 0.0 Etot = 5.0928 EKtot = 5.4347 EPtot = -0.3419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4514 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1095 EAMBER (non-restraint) = -0.4514 ------------------------------------------------------------------------------ NSTEP = 8429 TIME(PS) = 8.429 TEMP(K) = 928.05 PRESS = 0.0 Etot = 5.1912 EKtot = 5.5326 EPtot = -0.3414 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4513 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1099 EAMBER (non-restraint) = -0.4513 ------------------------------------------------------------------------------ NSTEP = 8430 TIME(PS) = 8.430 TEMP(K) = 933.08 PRESS = 0.0 Etot = 5.2219 EKtot = 5.5626 EPtot = -0.3407 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4511 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1103 EAMBER (non-restraint) = -0.4511 ------------------------------------------------------------------------------ NSTEP = 8431 TIME(PS) = 8.431 TEMP(K) = 932.40 PRESS = 0.0 Etot = 5.2185 EKtot = 5.5586 EPtot = -0.3400 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4508 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1108 EAMBER (non-restraint) = -0.4508 ------------------------------------------------------------------------------ NSTEP = 8432 TIME(PS) = 8.432 TEMP(K) = 943.27 PRESS = 0.0 Etot = 5.2840 EKtot = 5.6234 EPtot = -0.3393 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4506 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1113 EAMBER (non-restraint) = -0.4506 ------------------------------------------------------------------------------ NSTEP = 8433 TIME(PS) = 8.433 TEMP(K) = 951.90 PRESS = 0.0 Etot = 5.3362 EKtot = 5.6748 EPtot = -0.3386 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4504 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1118 EAMBER (non-restraint) = -0.4504 ------------------------------------------------------------------------------ NSTEP = 8434 TIME(PS) = 8.434 TEMP(K) = 949.53 PRESS = 0.0 Etot = 5.3229 EKtot = 5.6607 EPtot = -0.3378 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4502 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1124 EAMBER (non-restraint) = -0.4502 ------------------------------------------------------------------------------ NSTEP = 8435 TIME(PS) = 8.435 TEMP(K) = 941.72 PRESS = 0.0 Etot = 5.2771 EKtot = 5.6141 EPtot = -0.3370 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4500 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1129 EAMBER (non-restraint) = -0.4500 ------------------------------------------------------------------------------ NSTEP = 8436 TIME(PS) = 8.436 TEMP(K) = 938.71 PRESS = 0.0 Etot = 5.2599 EKtot = 5.5962 EPtot = -0.3363 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4498 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1135 EAMBER (non-restraint) = -0.4498 ------------------------------------------------------------------------------ NSTEP = 8437 TIME(PS) = 8.437 TEMP(K) = 956.90 PRESS = 0.0 Etot = 5.3691 EKtot = 5.7046 EPtot = -0.3355 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4496 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1141 EAMBER (non-restraint) = -0.4496 ------------------------------------------------------------------------------ NSTEP = 8438 TIME(PS) = 8.438 TEMP(K) = 985.55 PRESS = 0.0 Etot = 5.5408 EKtot = 5.8754 EPtot = -0.3347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4494 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1148 EAMBER (non-restraint) = -0.4494 ------------------------------------------------------------------------------ NSTEP = 8439 TIME(PS) = 8.439 TEMP(K) = 969.23 PRESS = 0.0 Etot = 5.4443 EKtot = 5.7781 EPtot = -0.3338 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1154 EAMBER (non-restraint) = -0.4492 ------------------------------------------------------------------------------ NSTEP = 8440 TIME(PS) = 8.440 TEMP(K) = 963.92 PRESS = 0.0 Etot = 5.4136 EKtot = 5.7465 EPtot = -0.3329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1162 EAMBER (non-restraint) = -0.4491 ------------------------------------------------------------------------------ NSTEP = 8441 TIME(PS) = 8.441 TEMP(K) = 1001.26 PRESS = 0.0 Etot = 5.6372 EKtot = 5.9691 EPtot = -0.3319 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4489 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1170 EAMBER (non-restraint) = -0.4489 ------------------------------------------------------------------------------ NSTEP = 8442 TIME(PS) = 8.442 TEMP(K) = 998.09 PRESS = 0.0 Etot = 5.6194 EKtot = 5.9502 EPtot = -0.3308 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1178 EAMBER (non-restraint) = -0.4486 ------------------------------------------------------------------------------ NSTEP = 8443 TIME(PS) = 8.443 TEMP(K) = 973.71 PRESS = 0.0 Etot = 5.4752 EKtot = 5.8048 EPtot = -0.3296 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4484 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1187 EAMBER (non-restraint) = -0.4484 ------------------------------------------------------------------------------ NSTEP = 8444 TIME(PS) = 8.444 TEMP(K) = 980.75 PRESS = 0.0 Etot = 5.5183 EKtot = 5.8468 EPtot = -0.3285 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4481 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1197 EAMBER (non-restraint) = -0.4481 ------------------------------------------------------------------------------ NSTEP = 8445 TIME(PS) = 8.445 TEMP(K) = 988.24 PRESS = 0.0 Etot = 5.5642 EKtot = 5.8914 EPtot = -0.3273 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1206 EAMBER (non-restraint) = -0.4479 ------------------------------------------------------------------------------ NSTEP = 8446 TIME(PS) = 8.446 TEMP(K) = 952.84 PRESS = 0.0 Etot = 5.3543 EKtot = 5.6804 EPtot = -0.3262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4477 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1215 EAMBER (non-restraint) = -0.4477 ------------------------------------------------------------------------------ NSTEP = 8447 TIME(PS) = 8.447 TEMP(K) = 922.16 PRESS = 0.0 Etot = 5.1725 EKtot = 5.4975 EPtot = -0.3251 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1225 EAMBER (non-restraint) = -0.4475 ------------------------------------------------------------------------------ NSTEP = 8448 TIME(PS) = 8.448 TEMP(K) = 937.49 PRESS = 0.0 Etot = 5.2650 EKtot = 5.5889 EPtot = -0.3239 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4474 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1234 EAMBER (non-restraint) = -0.4474 ------------------------------------------------------------------------------ NSTEP = 8449 TIME(PS) = 8.449 TEMP(K) = 921.01 PRESS = 0.0 Etot = 5.1679 EKtot = 5.4907 EPtot = -0.3227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4472 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1245 EAMBER (non-restraint) = -0.4472 ------------------------------------------------------------------------------ NSTEP = 8450 TIME(PS) = 8.450 TEMP(K) = 923.17 PRESS = 0.0 Etot = 5.1821 EKtot = 5.5036 EPtot = -0.3215 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4470 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1255 EAMBER (non-restraint) = -0.4470 ------------------------------------------------------------------------------ NSTEP = 8451 TIME(PS) = 8.451 TEMP(K) = 961.09 PRESS = 0.0 Etot = 5.4094 EKtot = 5.7296 EPtot = -0.3202 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4468 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1267 EAMBER (non-restraint) = -0.4468 ------------------------------------------------------------------------------ NSTEP = 8452 TIME(PS) = 8.452 TEMP(K) = 969.24 PRESS = 0.0 Etot = 5.4595 EKtot = 5.7782 EPtot = -0.3187 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4466 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1279 EAMBER (non-restraint) = -0.4466 ------------------------------------------------------------------------------ NSTEP = 8453 TIME(PS) = 8.453 TEMP(K) = 967.87 PRESS = 0.0 Etot = 5.4528 EKtot = 5.7700 EPtot = -0.3172 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4464 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1291 EAMBER (non-restraint) = -0.4464 ------------------------------------------------------------------------------ NSTEP = 8454 TIME(PS) = 8.454 TEMP(K) = 965.79 PRESS = 0.0 Etot = 5.4418 EKtot = 5.7576 EPtot = -0.3158 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4462 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1304 EAMBER (non-restraint) = -0.4462 ------------------------------------------------------------------------------ NSTEP = 8455 TIME(PS) = 8.455 TEMP(K) = 964.61 PRESS = 0.0 Etot = 5.4363 EKtot = 5.7506 EPtot = -0.3143 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4460 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1317 EAMBER (non-restraint) = -0.4460 ------------------------------------------------------------------------------ NSTEP = 8456 TIME(PS) = 8.456 TEMP(K) = 967.25 PRESS = 0.0 Etot = 5.4535 EKtot = 5.7663 EPtot = -0.3128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4458 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1330 EAMBER (non-restraint) = -0.4458 ------------------------------------------------------------------------------ NSTEP = 8457 TIME(PS) = 8.457 TEMP(K) = 989.79 PRESS = 0.0 Etot = 5.5895 EKtot = 5.9007 EPtot = -0.3113 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4456 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1344 EAMBER (non-restraint) = -0.4456 ------------------------------------------------------------------------------ NSTEP = 8458 TIME(PS) = 8.458 TEMP(K) = 1002.34 PRESS = 0.0 Etot = 5.6659 EKtot = 5.9755 EPtot = -0.3096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4454 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1358 EAMBER (non-restraint) = -0.4454 ------------------------------------------------------------------------------ NSTEP = 8459 TIME(PS) = 8.459 TEMP(K) = 1012.15 PRESS = 0.0 Etot = 5.7260 EKtot = 6.0340 EPtot = -0.3080 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1372 EAMBER (non-restraint) = -0.4452 ------------------------------------------------------------------------------ NSTEP = 8460 TIME(PS) = 8.460 TEMP(K) = 1036.25 PRESS = 0.0 Etot = 5.8713 EKtot = 6.1777 EPtot = -0.3064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4450 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1386 EAMBER (non-restraint) = -0.4450 ------------------------------------------------------------------------------ NSTEP = 8461 TIME(PS) = 8.461 TEMP(K) = 1048.49 PRESS = 0.0 Etot = 5.9458 EKtot = 6.2506 EPtot = -0.3048 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4449 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1401 EAMBER (non-restraint) = -0.4449 ------------------------------------------------------------------------------ NSTEP = 8462 TIME(PS) = 8.462 TEMP(K) = 1057.48 PRESS = 0.0 Etot = 6.0012 EKtot = 6.3042 EPtot = -0.3031 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4447 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1416 EAMBER (non-restraint) = -0.4447 ------------------------------------------------------------------------------ NSTEP = 8463 TIME(PS) = 8.463 TEMP(K) = 1063.90 PRESS = 0.0 Etot = 6.0412 EKtot = 6.3425 EPtot = -0.3013 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4445 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1432 EAMBER (non-restraint) = -0.4445 ------------------------------------------------------------------------------ NSTEP = 8464 TIME(PS) = 8.464 TEMP(K) = 1082.10 PRESS = 0.0 Etot = 6.1516 EKtot = 6.4510 EPtot = -0.2994 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1449 EAMBER (non-restraint) = -0.4443 ------------------------------------------------------------------------------ NSTEP = 8465 TIME(PS) = 8.465 TEMP(K) = 1119.15 PRESS = 0.0 Etot = 6.3745 EKtot = 6.6719 EPtot = -0.2974 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4441 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1467 EAMBER (non-restraint) = -0.4441 ------------------------------------------------------------------------------ NSTEP = 8466 TIME(PS) = 8.466 TEMP(K) = 1174.14 PRESS = 0.0 Etot = 6.7044 EKtot = 6.9997 EPtot = -0.2953 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4438 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1485 EAMBER (non-restraint) = -0.4438 ------------------------------------------------------------------------------ NSTEP = 8467 TIME(PS) = 8.467 TEMP(K) = 1193.85 PRESS = 0.0 Etot = 6.8241 EKtot = 7.1172 EPtot = -0.2931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4435 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1504 EAMBER (non-restraint) = -0.4435 ------------------------------------------------------------------------------ NSTEP = 8468 TIME(PS) = 8.468 TEMP(K) = 1190.65 PRESS = 0.0 Etot = 6.8072 EKtot = 7.0982 EPtot = -0.2909 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4433 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1524 EAMBER (non-restraint) = -0.4433 ------------------------------------------------------------------------------ NSTEP = 8469 TIME(PS) = 8.469 TEMP(K) = 1233.04 PRESS = 0.0 Etot = 7.0622 EKtot = 7.3508 EPtot = -0.2887 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4430 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1544 EAMBER (non-restraint) = -0.4430 ------------------------------------------------------------------------------ NSTEP = 8470 TIME(PS) = 8.470 TEMP(K) = 1261.49 PRESS = 0.0 Etot = 7.2341 EKtot = 7.5205 EPtot = -0.2864 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4428 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1564 EAMBER (non-restraint) = -0.4428 ------------------------------------------------------------------------------ NSTEP = 8471 TIME(PS) = 8.471 TEMP(K) = 1277.08 PRESS = 0.0 Etot = 7.3294 EKtot = 7.6134 EPtot = -0.2840 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4426 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1585 EAMBER (non-restraint) = -0.4426 ------------------------------------------------------------------------------ NSTEP = 8472 TIME(PS) = 8.472 TEMP(K) = 1291.27 PRESS = 0.0 Etot = 7.4164 EKtot = 7.6980 EPtot = -0.2816 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1607 EAMBER (non-restraint) = -0.4424 ------------------------------------------------------------------------------ NSTEP = 8473 TIME(PS) = 8.473 TEMP(K) = 1274.00 PRESS = 0.0 Etot = 7.3159 EKtot = 7.5950 EPtot = -0.2791 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4421 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1630 EAMBER (non-restraint) = -0.4421 ------------------------------------------------------------------------------ NSTEP = 8474 TIME(PS) = 8.474 TEMP(K) = 1247.09 PRESS = 0.0 Etot = 7.1581 EKtot = 7.4346 EPtot = -0.2766 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4418 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1653 EAMBER (non-restraint) = -0.4418 ------------------------------------------------------------------------------ NSTEP = 8475 TIME(PS) = 8.475 TEMP(K) = 1232.82 PRESS = 0.0 Etot = 7.0754 EKtot = 7.3495 EPtot = -0.2741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4416 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1675 EAMBER (non-restraint) = -0.4416 ------------------------------------------------------------------------------ NSTEP = 8476 TIME(PS) = 8.476 TEMP(K) = 1221.12 PRESS = 0.0 Etot = 7.0081 EKtot = 7.2798 EPtot = -0.2717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4414 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1697 EAMBER (non-restraint) = -0.4414 ------------------------------------------------------------------------------ NSTEP = 8477 TIME(PS) = 8.477 TEMP(K) = 1216.92 PRESS = 0.0 Etot = 6.9855 EKtot = 7.2547 EPtot = -0.2692 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1720 EAMBER (non-restraint) = -0.4412 ------------------------------------------------------------------------------ NSTEP = 8478 TIME(PS) = 8.478 TEMP(K) = 1233.79 PRESS = 0.0 Etot = 7.0887 EKtot = 7.3553 EPtot = -0.2666 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4409 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1744 EAMBER (non-restraint) = -0.4409 ------------------------------------------------------------------------------ NSTEP = 8479 TIME(PS) = 8.479 TEMP(K) = 1245.65 PRESS = 0.0 Etot = 7.1622 EKtot = 7.4260 EPtot = -0.2638 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1768 EAMBER (non-restraint) = -0.4406 ------------------------------------------------------------------------------ NSTEP = 8480 TIME(PS) = 8.480 TEMP(K) = 1267.01 PRESS = 0.0 Etot = 7.2925 EKtot = 7.5534 EPtot = -0.2609 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1794 EAMBER (non-restraint) = -0.4403 ------------------------------------------------------------------------------ NSTEP = 8481 TIME(PS) = 8.481 TEMP(K) = 1278.27 PRESS = 0.0 Etot = 7.3626 EKtot = 7.6205 EPtot = -0.2579 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1821 EAMBER (non-restraint) = -0.4399 ------------------------------------------------------------------------------ NSTEP = 8482 TIME(PS) = 8.482 TEMP(K) = 1281.34 PRESS = 0.0 Etot = 7.3840 EKtot = 7.6388 EPtot = -0.2548 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4395 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1847 EAMBER (non-restraint) = -0.4395 ------------------------------------------------------------------------------ NSTEP = 8483 TIME(PS) = 8.483 TEMP(K) = 1297.30 PRESS = 0.0 Etot = 7.4823 EKtot = 7.7340 EPtot = -0.2516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1875 EAMBER (non-restraint) = -0.4391 ------------------------------------------------------------------------------ NSTEP = 8484 TIME(PS) = 8.484 TEMP(K) = 1294.16 PRESS = 0.0 Etot = 7.4668 EKtot = 7.7152 EPtot = -0.2484 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4387 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1903 EAMBER (non-restraint) = -0.4387 ------------------------------------------------------------------------------ NSTEP = 8485 TIME(PS) = 8.485 TEMP(K) = 1291.56 PRESS = 0.0 Etot = 7.4545 EKtot = 7.6997 EPtot = -0.2452 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4384 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1931 EAMBER (non-restraint) = -0.4384 ------------------------------------------------------------------------------ NSTEP = 8486 TIME(PS) = 8.486 TEMP(K) = 1280.60 PRESS = 0.0 Etot = 7.3923 EKtot = 7.6344 EPtot = -0.2421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4380 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1959 EAMBER (non-restraint) = -0.4380 ------------------------------------------------------------------------------ NSTEP = 8487 TIME(PS) = 8.487 TEMP(K) = 1249.86 PRESS = 0.0 Etot = 7.2123 EKtot = 7.4511 EPtot = -0.2389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1988 EAMBER (non-restraint) = -0.4377 ------------------------------------------------------------------------------ NSTEP = 8488 TIME(PS) = 8.488 TEMP(K) = 1234.76 PRESS = 0.0 Etot = 7.1256 EKtot = 7.3611 EPtot = -0.2355 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2018 EAMBER (non-restraint) = -0.4373 ------------------------------------------------------------------------------ NSTEP = 8489 TIME(PS) = 8.489 TEMP(K) = 1221.98 PRESS = 0.0 Etot = 7.0527 EKtot = 7.2849 EPtot = -0.2322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2047 EAMBER (non-restraint) = -0.4369 ------------------------------------------------------------------------------ NSTEP = 8490 TIME(PS) = 8.490 TEMP(K) = 1177.84 PRESS = 0.0 Etot = 6.7929 EKtot = 7.0218 EPtot = -0.2289 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2077 EAMBER (non-restraint) = -0.4366 ------------------------------------------------------------------------------ NSTEP = 8491 TIME(PS) = 8.491 TEMP(K) = 1118.15 PRESS = 0.0 Etot = 6.4401 EKtot = 6.6659 EPtot = -0.2258 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4364 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2105 EAMBER (non-restraint) = -0.4364 ------------------------------------------------------------------------------ NSTEP = 8492 TIME(PS) = 8.492 TEMP(K) = 1090.42 PRESS = 0.0 Etot = 6.2779 EKtot = 6.5006 EPtot = -0.2228 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2134 EAMBER (non-restraint) = -0.4361 ------------------------------------------------------------------------------ NSTEP = 8493 TIME(PS) = 8.493 TEMP(K) = 1095.78 PRESS = 0.0 Etot = 6.3130 EKtot = 6.5326 EPtot = -0.2196 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2162 EAMBER (non-restraint) = -0.4358 ------------------------------------------------------------------------------ NSTEP = 8494 TIME(PS) = 8.494 TEMP(K) = 1092.37 PRESS = 0.0 Etot = 6.2958 EKtot = 6.5122 EPtot = -0.2165 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4356 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2191 EAMBER (non-restraint) = -0.4356 ------------------------------------------------------------------------------ NSTEP = 8495 TIME(PS) = 8.495 TEMP(K) = 1097.97 PRESS = 0.0 Etot = 6.3323 EKtot = 6.5456 EPtot = -0.2133 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2220 EAMBER (non-restraint) = -0.4353 ------------------------------------------------------------------------------ NSTEP = 8496 TIME(PS) = 8.496 TEMP(K) = 1115.74 PRESS = 0.0 Etot = 6.4414 EKtot = 6.6516 EPtot = -0.2101 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2249 EAMBER (non-restraint) = -0.4351 ------------------------------------------------------------------------------ NSTEP = 8497 TIME(PS) = 8.497 TEMP(K) = 1097.07 PRESS = 0.0 Etot = 6.3334 EKtot = 6.5403 EPtot = -0.2069 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2279 EAMBER (non-restraint) = -0.4348 ------------------------------------------------------------------------------ NSTEP = 8498 TIME(PS) = 8.498 TEMP(K) = 1085.95 PRESS = 0.0 Etot = 6.2703 EKtot = 6.4740 EPtot = -0.2037 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2308 EAMBER (non-restraint) = -0.4345 ------------------------------------------------------------------------------ NSTEP = 8499 TIME(PS) = 8.499 TEMP(K) = 1084.63 PRESS = 0.0 Etot = 6.2657 EKtot = 6.4661 EPtot = -0.2004 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2338 EAMBER (non-restraint) = -0.4342 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 8.500 TEMP(K) = 1074.19 PRESS = 0.0 Etot = 6.2067 EKtot = 6.4039 EPtot = -0.1972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2368 EAMBER (non-restraint) = -0.4340 ------------------------------------------------------------------------------ NSTEP = 8501 TIME(PS) = 8.501 TEMP(K) = 1055.63 PRESS = 0.0 Etot = 6.0991 EKtot = 6.2932 EPtot = -0.1941 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2397 EAMBER (non-restraint) = -0.4338 ------------------------------------------------------------------------------ NSTEP = 8502 TIME(PS) = 8.502 TEMP(K) = 1052.56 PRESS = 0.0 Etot = 6.0839 EKtot = 6.2749 EPtot = -0.1910 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4336 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2426 EAMBER (non-restraint) = -0.4336 ------------------------------------------------------------------------------ NSTEP = 8503 TIME(PS) = 8.503 TEMP(K) = 1070.56 PRESS = 0.0 Etot = 6.1942 EKtot = 6.3822 EPtot = -0.1879 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4334 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2455 EAMBER (non-restraint) = -0.4334 ------------------------------------------------------------------------------ NSTEP = 8504 TIME(PS) = 8.504 TEMP(K) = 1085.67 PRESS = 0.0 Etot = 6.2875 EKtot = 6.4723 EPtot = -0.1848 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4333 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2485 EAMBER (non-restraint) = -0.4333 ------------------------------------------------------------------------------ NSTEP = 8505 TIME(PS) = 8.505 TEMP(K) = 1114.92 PRESS = 0.0 Etot = 6.4652 EKtot = 6.6467 EPtot = -0.1815 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4330 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2515 EAMBER (non-restraint) = -0.4330 ------------------------------------------------------------------------------ NSTEP = 8506 TIME(PS) = 8.506 TEMP(K) = 1132.74 PRESS = 0.0 Etot = 6.5748 EKtot = 6.7529 EPtot = -0.1781 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4328 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2547 EAMBER (non-restraint) = -0.4328 ------------------------------------------------------------------------------ NSTEP = 8507 TIME(PS) = 8.507 TEMP(K) = 1126.75 PRESS = 0.0 Etot = 6.5426 EKtot = 6.7172 EPtot = -0.1746 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4326 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2579 EAMBER (non-restraint) = -0.4326 ------------------------------------------------------------------------------ NSTEP = 8508 TIME(PS) = 8.508 TEMP(K) = 1136.87 PRESS = 0.0 Etot = 6.6064 EKtot = 6.7775 EPtot = -0.1711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4323 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2612 EAMBER (non-restraint) = -0.4323 ------------------------------------------------------------------------------ NSTEP = 8509 TIME(PS) = 8.509 TEMP(K) = 1147.15 PRESS = 0.0 Etot = 6.6714 EKtot = 6.8388 EPtot = -0.1675 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4321 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2646 EAMBER (non-restraint) = -0.4321 ------------------------------------------------------------------------------ NSTEP = 8510 TIME(PS) = 8.510 TEMP(K) = 1162.89 PRESS = 0.0 Etot = 6.7688 EKtot = 6.9327 EPtot = -0.1639 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2680 EAMBER (non-restraint) = -0.4318 ------------------------------------------------------------------------------ NSTEP = 8511 TIME(PS) = 8.511 TEMP(K) = 1209.58 PRESS = 0.0 Etot = 7.0509 EKtot = 7.2110 EPtot = -0.1601 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2715 EAMBER (non-restraint) = -0.4316 ------------------------------------------------------------------------------ NSTEP = 8512 TIME(PS) = 8.512 TEMP(K) = 1212.30 PRESS = 0.0 Etot = 7.0709 EKtot = 7.2272 EPtot = -0.1563 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4314 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2751 EAMBER (non-restraint) = -0.4314 ------------------------------------------------------------------------------ NSTEP = 8513 TIME(PS) = 8.513 TEMP(K) = 1199.24 PRESS = 0.0 Etot = 6.9968 EKtot = 7.1493 EPtot = -0.1526 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4312 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2786 EAMBER (non-restraint) = -0.4312 ------------------------------------------------------------------------------ NSTEP = 8514 TIME(PS) = 8.514 TEMP(K) = 1204.25 PRESS = 0.0 Etot = 7.0305 EKtot = 7.1792 EPtot = -0.1488 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4310 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2822 EAMBER (non-restraint) = -0.4310 ------------------------------------------------------------------------------ NSTEP = 8515 TIME(PS) = 8.515 TEMP(K) = 1199.47 PRESS = 0.0 Etot = 7.0058 EKtot = 7.1507 EPtot = -0.1449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2858 EAMBER (non-restraint) = -0.4307 ------------------------------------------------------------------------------ NSTEP = 8516 TIME(PS) = 8.516 TEMP(K) = 1191.82 PRESS = 0.0 Etot = 6.9640 EKtot = 7.1051 EPtot = -0.1411 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4305 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2894 EAMBER (non-restraint) = -0.4305 ------------------------------------------------------------------------------ NSTEP = 8517 TIME(PS) = 8.517 TEMP(K) = 1198.65 PRESS = 0.0 Etot = 7.0085 EKtot = 7.1458 EPtot = -0.1374 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4303 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2930 EAMBER (non-restraint) = -0.4303 ------------------------------------------------------------------------------ NSTEP = 8518 TIME(PS) = 8.518 TEMP(K) = 1199.05 PRESS = 0.0 Etot = 7.0147 EKtot = 7.1482 EPtot = -0.1335 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4301 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2966 EAMBER (non-restraint) = -0.4301 ------------------------------------------------------------------------------ NSTEP = 8519 TIME(PS) = 8.519 TEMP(K) = 1165.06 PRESS = 0.0 Etot = 6.8160 EKtot = 6.9456 EPtot = -0.1296 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3003 EAMBER (non-restraint) = -0.4299 ------------------------------------------------------------------------------ NSTEP = 8520 TIME(PS) = 8.520 TEMP(K) = 1164.79 PRESS = 0.0 Etot = 6.8182 EKtot = 6.9440 EPtot = -0.1258 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3039 EAMBER (non-restraint) = -0.4297 ------------------------------------------------------------------------------ NSTEP = 8521 TIME(PS) = 8.521 TEMP(K) = 1193.89 PRESS = 0.0 Etot = 6.9955 EKtot = 7.1175 EPtot = -0.1219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3076 EAMBER (non-restraint) = -0.4295 ------------------------------------------------------------------------------ NSTEP = 8522 TIME(PS) = 8.522 TEMP(K) = 1194.43 PRESS = 0.0 Etot = 7.0027 EKtot = 7.1207 EPtot = -0.1180 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4294 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3113 EAMBER (non-restraint) = -0.4294 ------------------------------------------------------------------------------ NSTEP = 8523 TIME(PS) = 8.523 TEMP(K) = 1200.51 PRESS = 0.0 Etot = 7.0429 EKtot = 7.1569 EPtot = -0.1141 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3151 EAMBER (non-restraint) = -0.4292 ------------------------------------------------------------------------------ NSTEP = 8524 TIME(PS) = 8.524 TEMP(K) = 1186.13 PRESS = 0.0 Etot = 6.9612 EKtot = 7.0712 EPtot = -0.1100 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3190 EAMBER (non-restraint) = -0.4290 ------------------------------------------------------------------------------ NSTEP = 8525 TIME(PS) = 8.525 TEMP(K) = 1178.37 PRESS = 0.0 Etot = 6.9190 EKtot = 7.0249 EPtot = -0.1060 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3228 EAMBER (non-restraint) = -0.4288 ------------------------------------------------------------------------------ NSTEP = 8526 TIME(PS) = 8.526 TEMP(K) = 1172.09 PRESS = 0.0 Etot = 6.8857 EKtot = 6.9875 EPtot = -0.1018 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3268 EAMBER (non-restraint) = -0.4286 ------------------------------------------------------------------------------ NSTEP = 8527 TIME(PS) = 8.527 TEMP(K) = 1158.04 PRESS = 0.0 Etot = 6.8061 EKtot = 6.9038 EPtot = -0.0977 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3307 EAMBER (non-restraint) = -0.4284 ------------------------------------------------------------------------------ NSTEP = 8528 TIME(PS) = 8.528 TEMP(K) = 1176.91 PRESS = 0.0 Etot = 6.9226 EKtot = 7.0162 EPtot = -0.0936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3346 EAMBER (non-restraint) = -0.4282 ------------------------------------------------------------------------------ NSTEP = 8529 TIME(PS) = 8.529 TEMP(K) = 1200.87 PRESS = 0.0 Etot = 7.0696 EKtot = 7.1591 EPtot = -0.0895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3386 EAMBER (non-restraint) = -0.4281 ------------------------------------------------------------------------------ NSTEP = 8530 TIME(PS) = 8.530 TEMP(K) = 1211.34 PRESS = 0.0 Etot = 7.1361 EKtot = 7.2215 EPtot = -0.0854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3426 EAMBER (non-restraint) = -0.4280 ------------------------------------------------------------------------------ NSTEP = 8531 TIME(PS) = 8.531 TEMP(K) = 1201.61 PRESS = 0.0 Etot = 7.0822 EKtot = 7.1635 EPtot = -0.0813 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3466 EAMBER (non-restraint) = -0.4278 ------------------------------------------------------------------------------ NSTEP = 8532 TIME(PS) = 8.532 TEMP(K) = 1193.04 PRESS = 0.0 Etot = 7.0351 EKtot = 7.1124 EPtot = -0.0772 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3505 EAMBER (non-restraint) = -0.4278 ------------------------------------------------------------------------------ NSTEP = 8533 TIME(PS) = 8.533 TEMP(K) = 1213.70 PRESS = 0.0 Etot = 7.1624 EKtot = 7.2355 EPtot = -0.0732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3545 EAMBER (non-restraint) = -0.4277 ------------------------------------------------------------------------------ NSTEP = 8534 TIME(PS) = 8.534 TEMP(K) = 1230.69 PRESS = 0.0 Etot = 7.2679 EKtot = 7.3369 EPtot = -0.0689 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3587 EAMBER (non-restraint) = -0.4276 ------------------------------------------------------------------------------ NSTEP = 8535 TIME(PS) = 8.535 TEMP(K) = 1216.31 PRESS = 0.0 Etot = 7.1864 EKtot = 7.2511 EPtot = -0.0647 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3628 EAMBER (non-restraint) = -0.4275 ------------------------------------------------------------------------------ NSTEP = 8536 TIME(PS) = 8.536 TEMP(K) = 1223.20 PRESS = 0.0 Etot = 7.2318 EKtot = 7.2922 EPtot = -0.0604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3670 EAMBER (non-restraint) = -0.4274 ------------------------------------------------------------------------------ NSTEP = 8537 TIME(PS) = 8.537 TEMP(K) = 1249.77 PRESS = 0.0 Etot = 7.3946 EKtot = 7.4506 EPtot = -0.0560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3713 EAMBER (non-restraint) = -0.4273 ------------------------------------------------------------------------------ NSTEP = 8538 TIME(PS) = 8.538 TEMP(K) = 1284.56 PRESS = 0.0 Etot = 7.6066 EKtot = 7.6580 EPtot = -0.0515 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3757 EAMBER (non-restraint) = -0.4272 ------------------------------------------------------------------------------ NSTEP = 8539 TIME(PS) = 8.539 TEMP(K) = 1291.01 PRESS = 0.0 Etot = 7.6497 EKtot = 7.6965 EPtot = -0.0467 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3802 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 8540 TIME(PS) = 8.540 TEMP(K) = 1262.11 PRESS = 0.0 Etot = 7.4820 EKtot = 7.5242 EPtot = -0.0421 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4268 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3847 EAMBER (non-restraint) = -0.4268 ------------------------------------------------------------------------------ NSTEP = 8541 TIME(PS) = 8.541 TEMP(K) = 1247.48 PRESS = 0.0 Etot = 7.3996 EKtot = 7.4370 EPtot = -0.0374 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4267 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3893 EAMBER (non-restraint) = -0.4267 ------------------------------------------------------------------------------ NSTEP = 8542 TIME(PS) = 8.542 TEMP(K) = 1263.35 PRESS = 0.0 Etot = 7.4988 EKtot = 7.5316 EPtot = -0.0327 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4265 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3938 EAMBER (non-restraint) = -0.4265 ------------------------------------------------------------------------------ NSTEP = 8543 TIME(PS) = 8.543 TEMP(K) = 1339.09 PRESS = 0.0 Etot = 7.9552 EKtot = 7.9831 EPtot = -0.0279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4264 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3985 EAMBER (non-restraint) = -0.4264 ------------------------------------------------------------------------------ NSTEP = 8544 TIME(PS) = 8.544 TEMP(K) = 1394.90 PRESS = 0.0 Etot = 8.2930 EKtot = 8.3158 EPtot = -0.0228 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4262 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4034 EAMBER (non-restraint) = -0.4262 ------------------------------------------------------------------------------ NSTEP = 8545 TIME(PS) = 8.545 TEMP(K) = 1378.53 PRESS = 0.0 Etot = 8.2005 EKtot = 8.2182 EPtot = -0.0177 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4260 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4083 EAMBER (non-restraint) = -0.4260 ------------------------------------------------------------------------------ NSTEP = 8546 TIME(PS) = 8.546 TEMP(K) = 1382.81 PRESS = 0.0 Etot = 8.2310 EKtot = 8.2437 EPtot = -0.0127 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4259 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4132 EAMBER (non-restraint) = -0.4259 ------------------------------------------------------------------------------ NSTEP = 8547 TIME(PS) = 8.547 TEMP(K) = 1379.93 PRESS = 0.0 Etot = 8.2190 EKtot = 8.2266 EPtot = -0.0076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4181 EAMBER (non-restraint) = -0.4257 ------------------------------------------------------------------------------ NSTEP = 8548 TIME(PS) = 8.548 TEMP(K) = 1368.04 PRESS = 0.0 Etot = 8.1531 EKtot = 8.1557 EPtot = -0.0026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4256 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4230 EAMBER (non-restraint) = -0.4256 ------------------------------------------------------------------------------ NSTEP = 8549 TIME(PS) = 8.549 TEMP(K) = 1366.00 PRESS = 0.0 Etot = 8.1461 EKtot = 8.1435 EPtot = 0.0026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4254 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4280 EAMBER (non-restraint) = -0.4254 ------------------------------------------------------------------------------ NSTEP = 8550 TIME(PS) = 8.550 TEMP(K) = 1323.12 PRESS = 0.0 Etot = 7.8955 EKtot = 7.8879 EPtot = 0.0076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4253 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4329 EAMBER (non-restraint) = -0.4253 ------------------------------------------------------------------------------ NSTEP = 8551 TIME(PS) = 8.551 TEMP(K) = 1286.89 PRESS = 0.0 Etot = 7.6845 EKtot = 7.6719 EPtot = 0.0126 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4252 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4378 EAMBER (non-restraint) = -0.4252 ------------------------------------------------------------------------------ NSTEP = 8552 TIME(PS) = 8.552 TEMP(K) = 1300.39 PRESS = 0.0 Etot = 7.7699 EKtot = 7.7524 EPtot = 0.0175 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4251 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4427 EAMBER (non-restraint) = -0.4251 ------------------------------------------------------------------------------ NSTEP = 8553 TIME(PS) = 8.553 TEMP(K) = 1308.18 PRESS = 0.0 Etot = 7.8215 EKtot = 7.7988 EPtot = 0.0227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4477 EAMBER (non-restraint) = -0.4250 ------------------------------------------------------------------------------ NSTEP = 8554 TIME(PS) = 8.554 TEMP(K) = 1303.09 PRESS = 0.0 Etot = 7.7961 EKtot = 7.7685 EPtot = 0.0276 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4526 EAMBER (non-restraint) = -0.4250 ------------------------------------------------------------------------------ NSTEP = 8555 TIME(PS) = 8.555 TEMP(K) = 1293.51 PRESS = 0.0 Etot = 7.7440 EKtot = 7.7114 EPtot = 0.0326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4249 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4575 EAMBER (non-restraint) = -0.4249 ------------------------------------------------------------------------------ NSTEP = 8556 TIME(PS) = 8.556 TEMP(K) = 1278.82 PRESS = 0.0 Etot = 7.6613 EKtot = 7.6238 EPtot = 0.0375 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4249 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4624 EAMBER (non-restraint) = -0.4249 ------------------------------------------------------------------------------ NSTEP = 8557 TIME(PS) = 8.557 TEMP(K) = 1279.61 PRESS = 0.0 Etot = 7.6709 EKtot = 7.6285 EPtot = 0.0424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4673 EAMBER (non-restraint) = -0.4248 ------------------------------------------------------------------------------ NSTEP = 8558 TIME(PS) = 8.558 TEMP(K) = 1286.77 PRESS = 0.0 Etot = 7.7186 EKtot = 7.6712 EPtot = 0.0474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4722 EAMBER (non-restraint) = -0.4248 ------------------------------------------------------------------------------ NSTEP = 8559 TIME(PS) = 8.559 TEMP(K) = 1256.60 PRESS = 0.0 Etot = 7.5436 EKtot = 7.4913 EPtot = 0.0523 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4771 EAMBER (non-restraint) = -0.4248 ------------------------------------------------------------------------------ NSTEP = 8560 TIME(PS) = 8.560 TEMP(K) = 1205.01 PRESS = 0.0 Etot = 7.2408 EKtot = 7.1837 EPtot = 0.0571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4819 EAMBER (non-restraint) = -0.4248 ------------------------------------------------------------------------------ NSTEP = 8561 TIME(PS) = 8.561 TEMP(K) = 1185.66 PRESS = 0.0 Etot = 7.1303 EKtot = 7.0684 EPtot = 0.0619 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4867 EAMBER (non-restraint) = -0.4248 ------------------------------------------------------------------------------ NSTEP = 8562 TIME(PS) = 8.562 TEMP(K) = 1197.73 PRESS = 0.0 Etot = 7.2070 EKtot = 7.1403 EPtot = 0.0667 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4914 EAMBER (non-restraint) = -0.4248 ------------------------------------------------------------------------------ NSTEP = 8563 TIME(PS) = 8.563 TEMP(K) = 1202.20 PRESS = 0.0 Etot = 7.2385 EKtot = 7.1670 EPtot = 0.0715 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4963 EAMBER (non-restraint) = -0.4248 ------------------------------------------------------------------------------ NSTEP = 8564 TIME(PS) = 8.564 TEMP(K) = 1184.74 PRESS = 0.0 Etot = 7.1394 EKtot = 7.0629 EPtot = 0.0765 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5012 EAMBER (non-restraint) = -0.4247 ------------------------------------------------------------------------------ NSTEP = 8565 TIME(PS) = 8.565 TEMP(K) = 1171.02 PRESS = 0.0 Etot = 7.0626 EKtot = 6.9811 EPtot = 0.0815 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5062 EAMBER (non-restraint) = -0.4247 ------------------------------------------------------------------------------ NSTEP = 8566 TIME(PS) = 8.566 TEMP(K) = 1168.18 PRESS = 0.0 Etot = 7.0507 EKtot = 6.9642 EPtot = 0.0865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5111 EAMBER (non-restraint) = -0.4247 ------------------------------------------------------------------------------ NSTEP = 8567 TIME(PS) = 8.567 TEMP(K) = 1167.92 PRESS = 0.0 Etot = 7.0540 EKtot = 6.9626 EPtot = 0.0914 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5160 EAMBER (non-restraint) = -0.4247 ------------------------------------------------------------------------------ NSTEP = 8568 TIME(PS) = 8.568 TEMP(K) = 1164.17 PRESS = 0.0 Etot = 7.0366 EKtot = 6.9403 EPtot = 0.0963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5209 EAMBER (non-restraint) = -0.4247 ------------------------------------------------------------------------------ NSTEP = 8569 TIME(PS) = 8.569 TEMP(K) = 1157.11 PRESS = 0.0 Etot = 6.9994 EKtot = 6.8982 EPtot = 0.1012 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5259 EAMBER (non-restraint) = -0.4247 ------------------------------------------------------------------------------ NSTEP = 8570 TIME(PS) = 8.570 TEMP(K) = 1140.54 PRESS = 0.0 Etot = 6.9055 EKtot = 6.7994 EPtot = 0.1061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5308 EAMBER (non-restraint) = -0.4247 ------------------------------------------------------------------------------ NSTEP = 8571 TIME(PS) = 8.571 TEMP(K) = 1149.42 PRESS = 0.0 Etot = 6.9633 EKtot = 6.8523 EPtot = 0.1109 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5357 EAMBER (non-restraint) = -0.4247 ------------------------------------------------------------------------------ NSTEP = 8572 TIME(PS) = 8.572 TEMP(K) = 1153.18 PRESS = 0.0 Etot = 6.9905 EKtot = 6.8748 EPtot = 0.1158 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5406 EAMBER (non-restraint) = -0.4248 ------------------------------------------------------------------------------ NSTEP = 8573 TIME(PS) = 8.573 TEMP(K) = 1141.21 PRESS = 0.0 Etot = 6.9237 EKtot = 6.8034 EPtot = 0.1203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4249 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5453 EAMBER (non-restraint) = -0.4249 ------------------------------------------------------------------------------ NSTEP = 8574 TIME(PS) = 8.574 TEMP(K) = 1156.32 PRESS = 0.0 Etot = 7.0183 EKtot = 6.8935 EPtot = 0.1249 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4251 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5500 EAMBER (non-restraint) = -0.4251 ------------------------------------------------------------------------------ NSTEP = 8575 TIME(PS) = 8.575 TEMP(K) = 1185.66 PRESS = 0.0 Etot = 7.1980 EKtot = 7.0684 EPtot = 0.1296 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4252 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5548 EAMBER (non-restraint) = -0.4252 ------------------------------------------------------------------------------ NSTEP = 8576 TIME(PS) = 8.576 TEMP(K) = 1208.60 PRESS = 0.0 Etot = 7.3396 EKtot = 7.2051 EPtot = 0.1344 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4253 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5597 EAMBER (non-restraint) = -0.4253 ------------------------------------------------------------------------------ NSTEP = 8577 TIME(PS) = 8.577 TEMP(K) = 1214.87 PRESS = 0.0 Etot = 7.3818 EKtot = 7.2425 EPtot = 0.1393 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4254 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5647 EAMBER (non-restraint) = -0.4254 ------------------------------------------------------------------------------ NSTEP = 8578 TIME(PS) = 8.578 TEMP(K) = 1201.42 PRESS = 0.0 Etot = 7.3065 EKtot = 7.1624 EPtot = 0.1442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4255 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5697 EAMBER (non-restraint) = -0.4255 ------------------------------------------------------------------------------ NSTEP = 8579 TIME(PS) = 8.579 TEMP(K) = 1194.42 PRESS = 0.0 Etot = 7.2696 EKtot = 7.1206 EPtot = 0.1490 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4256 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5746 EAMBER (non-restraint) = -0.4256 ------------------------------------------------------------------------------ NSTEP = 8580 TIME(PS) = 8.580 TEMP(K) = 1169.82 PRESS = 0.0 Etot = 7.1278 EKtot = 6.9740 EPtot = 0.1538 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4258 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5796 EAMBER (non-restraint) = -0.4258 ------------------------------------------------------------------------------ NSTEP = 8581 TIME(PS) = 8.581 TEMP(K) = 1139.18 PRESS = 0.0 Etot = 6.9499 EKtot = 6.7913 EPtot = 0.1586 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4259 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5845 EAMBER (non-restraint) = -0.4259 ------------------------------------------------------------------------------ NSTEP = 8582 TIME(PS) = 8.582 TEMP(K) = 1131.14 PRESS = 0.0 Etot = 6.9067 EKtot = 6.7434 EPtot = 0.1634 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4260 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5894 EAMBER (non-restraint) = -0.4260 ------------------------------------------------------------------------------ NSTEP = 8583 TIME(PS) = 8.583 TEMP(K) = 1097.56 PRESS = 0.0 Etot = 6.7113 EKtot = 6.5432 EPtot = 0.1681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4262 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5943 EAMBER (non-restraint) = -0.4262 ------------------------------------------------------------------------------ NSTEP = 8584 TIME(PS) = 8.584 TEMP(K) = 1095.11 PRESS = 0.0 Etot = 6.7014 EKtot = 6.5286 EPtot = 0.1728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4263 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5991 EAMBER (non-restraint) = -0.4263 ------------------------------------------------------------------------------ NSTEP = 8585 TIME(PS) = 8.585 TEMP(K) = 1112.41 PRESS = 0.0 Etot = 6.8093 EKtot = 6.6317 EPtot = 0.1776 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4264 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6040 EAMBER (non-restraint) = -0.4264 ------------------------------------------------------------------------------ NSTEP = 8586 TIME(PS) = 8.586 TEMP(K) = 1103.84 PRESS = 0.0 Etot = 6.7630 EKtot = 6.5807 EPtot = 0.1824 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4265 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6089 EAMBER (non-restraint) = -0.4265 ------------------------------------------------------------------------------ NSTEP = 8587 TIME(PS) = 8.587 TEMP(K) = 1117.78 PRESS = 0.0 Etot = 6.8511 EKtot = 6.6637 EPtot = 0.1873 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4266 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6140 EAMBER (non-restraint) = -0.4266 ------------------------------------------------------------------------------ NSTEP = 8588 TIME(PS) = 8.588 TEMP(K) = 1123.96 PRESS = 0.0 Etot = 6.8930 EKtot = 6.7006 EPtot = 0.1924 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4267 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6191 EAMBER (non-restraint) = -0.4267 ------------------------------------------------------------------------------ NSTEP = 8589 TIME(PS) = 8.589 TEMP(K) = 1106.49 PRESS = 0.0 Etot = 6.7939 EKtot = 6.5964 EPtot = 0.1975 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4268 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6242 EAMBER (non-restraint) = -0.4268 ------------------------------------------------------------------------------ NSTEP = 8590 TIME(PS) = 8.590 TEMP(K) = 1094.51 PRESS = 0.0 Etot = 6.7276 EKtot = 6.5250 EPtot = 0.2026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4268 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6294 EAMBER (non-restraint) = -0.4268 ------------------------------------------------------------------------------ NSTEP = 8591 TIME(PS) = 8.591 TEMP(K) = 1072.30 PRESS = 0.0 Etot = 6.6002 EKtot = 6.3926 EPtot = 0.2076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6345 EAMBER (non-restraint) = -0.4269 ------------------------------------------------------------------------------ NSTEP = 8592 TIME(PS) = 8.592 TEMP(K) = 1044.00 PRESS = 0.0 Etot = 6.4366 EKtot = 6.2239 EPtot = 0.2127 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6396 EAMBER (non-restraint) = -0.4269 ------------------------------------------------------------------------------ NSTEP = 8593 TIME(PS) = 8.593 TEMP(K) = 1030.86 PRESS = 0.0 Etot = 6.3633 EKtot = 6.1456 EPtot = 0.2177 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6447 EAMBER (non-restraint) = -0.4269 ------------------------------------------------------------------------------ NSTEP = 8594 TIME(PS) = 8.594 TEMP(K) = 1038.23 PRESS = 0.0 Etot = 6.4122 EKtot = 6.1895 EPtot = 0.2227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6497 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 8595 TIME(PS) = 8.595 TEMP(K) = 1019.72 PRESS = 0.0 Etot = 6.3068 EKtot = 6.0791 EPtot = 0.2277 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6547 EAMBER (non-restraint) = -0.4271 ------------------------------------------------------------------------------ NSTEP = 8596 TIME(PS) = 8.596 TEMP(K) = 1009.72 PRESS = 0.0 Etot = 6.2518 EKtot = 6.0196 EPtot = 0.2323 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6595 EAMBER (non-restraint) = -0.4272 ------------------------------------------------------------------------------ NSTEP = 8597 TIME(PS) = 8.597 TEMP(K) = 1040.11 PRESS = 0.0 Etot = 6.4376 EKtot = 6.2007 EPtot = 0.2370 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6644 EAMBER (non-restraint) = -0.4274 ------------------------------------------------------------------------------ NSTEP = 8598 TIME(PS) = 8.598 TEMP(K) = 1062.50 PRESS = 0.0 Etot = 6.5759 EKtot = 6.3342 EPtot = 0.2417 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6693 EAMBER (non-restraint) = -0.4276 ------------------------------------------------------------------------------ NSTEP = 8599 TIME(PS) = 8.599 TEMP(K) = 1080.85 PRESS = 0.0 Etot = 6.6902 EKtot = 6.4436 EPtot = 0.2466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6744 EAMBER (non-restraint) = -0.4278 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 8.600 TEMP(K) = 1077.00 PRESS = 0.0 Etot = 6.6721 EKtot = 6.4206 EPtot = 0.2514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6794 EAMBER (non-restraint) = -0.4280 ------------------------------------------------------------------------------ NSTEP = 8601 TIME(PS) = 8.601 TEMP(K) = 1055.60 PRESS = 0.0 Etot = 6.5494 EKtot = 6.2930 EPtot = 0.2563 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6845 EAMBER (non-restraint) = -0.4282 ------------------------------------------------------------------------------ NSTEP = 8602 TIME(PS) = 8.602 TEMP(K) = 1059.87 PRESS = 0.0 Etot = 6.5798 EKtot = 6.3185 EPtot = 0.2613 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4283 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6896 EAMBER (non-restraint) = -0.4283 ------------------------------------------------------------------------------ NSTEP = 8603 TIME(PS) = 8.603 TEMP(K) = 1065.76 PRESS = 0.0 Etot = 6.6199 EKtot = 6.3536 EPtot = 0.2663 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6948 EAMBER (non-restraint) = -0.4285 ------------------------------------------------------------------------------ NSTEP = 8604 TIME(PS) = 8.604 TEMP(K) = 1066.34 PRESS = 0.0 Etot = 6.6283 EKtot = 6.3570 EPtot = 0.2713 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4287 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7000 EAMBER (non-restraint) = -0.4287 ------------------------------------------------------------------------------ NSTEP = 8605 TIME(PS) = 8.605 TEMP(K) = 1075.47 PRESS = 0.0 Etot = 6.6878 EKtot = 6.4115 EPtot = 0.2763 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7052 EAMBER (non-restraint) = -0.4289 ------------------------------------------------------------------------------ NSTEP = 8606 TIME(PS) = 8.606 TEMP(K) = 1074.84 PRESS = 0.0 Etot = 6.6891 EKtot = 6.4077 EPtot = 0.2813 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7105 EAMBER (non-restraint) = -0.4291 ------------------------------------------------------------------------------ NSTEP = 8607 TIME(PS) = 8.607 TEMP(K) = 1071.00 PRESS = 0.0 Etot = 6.6712 EKtot = 6.3849 EPtot = 0.2863 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4293 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7157 EAMBER (non-restraint) = -0.4293 ------------------------------------------------------------------------------ NSTEP = 8608 TIME(PS) = 8.608 TEMP(K) = 1062.93 PRESS = 0.0 Etot = 6.6280 EKtot = 6.3367 EPtot = 0.2913 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7209 EAMBER (non-restraint) = -0.4296 ------------------------------------------------------------------------------ NSTEP = 8609 TIME(PS) = 8.609 TEMP(K) = 1041.52 PRESS = 0.0 Etot = 6.5054 EKtot = 6.2091 EPtot = 0.2963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7261 EAMBER (non-restraint) = -0.4298 ------------------------------------------------------------------------------ NSTEP = 8610 TIME(PS) = 8.610 TEMP(K) = 1042.91 PRESS = 0.0 Etot = 6.5186 EKtot = 6.2174 EPtot = 0.3013 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4300 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7313 EAMBER (non-restraint) = -0.4300 ------------------------------------------------------------------------------ NSTEP = 8611 TIME(PS) = 8.611 TEMP(K) = 1052.56 PRESS = 0.0 Etot = 6.5812 EKtot = 6.2749 EPtot = 0.3063 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4302 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7365 EAMBER (non-restraint) = -0.4302 ------------------------------------------------------------------------------ NSTEP = 8612 TIME(PS) = 8.612 TEMP(K) = 1044.45 PRESS = 0.0 Etot = 6.5380 EKtot = 6.2266 EPtot = 0.3115 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4304 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7419 EAMBER (non-restraint) = -0.4304 ------------------------------------------------------------------------------ NSTEP = 8613 TIME(PS) = 8.613 TEMP(K) = 1040.47 PRESS = 0.0 Etot = 6.5195 EKtot = 6.2028 EPtot = 0.3167 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4306 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7472 EAMBER (non-restraint) = -0.4306 ------------------------------------------------------------------------------ NSTEP = 8614 TIME(PS) = 8.614 TEMP(K) = 1037.38 PRESS = 0.0 Etot = 6.5065 EKtot = 6.1844 EPtot = 0.3220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7527 EAMBER (non-restraint) = -0.4307 ------------------------------------------------------------------------------ NSTEP = 8615 TIME(PS) = 8.615 TEMP(K) = 1037.12 PRESS = 0.0 Etot = 6.5103 EKtot = 6.1829 EPtot = 0.3274 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4309 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7583 EAMBER (non-restraint) = -0.4309 ------------------------------------------------------------------------------ NSTEP = 8616 TIME(PS) = 8.616 TEMP(K) = 1036.08 PRESS = 0.0 Etot = 6.5095 EKtot = 6.1767 EPtot = 0.3328 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4310 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7638 EAMBER (non-restraint) = -0.4310 ------------------------------------------------------------------------------ NSTEP = 8617 TIME(PS) = 8.617 TEMP(K) = 1042.70 PRESS = 0.0 Etot = 6.5542 EKtot = 6.2161 EPtot = 0.3381 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4312 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7693 EAMBER (non-restraint) = -0.4312 ------------------------------------------------------------------------------ NSTEP = 8618 TIME(PS) = 8.618 TEMP(K) = 1045.83 PRESS = 0.0 Etot = 6.5783 EKtot = 6.2348 EPtot = 0.3434 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4314 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7748 EAMBER (non-restraint) = -0.4314 ------------------------------------------------------------------------------ NSTEP = 8619 TIME(PS) = 8.619 TEMP(K) = 1065.50 PRESS = 0.0 Etot = 6.7011 EKtot = 6.3521 EPtot = 0.3491 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4315 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7805 EAMBER (non-restraint) = -0.4315 ------------------------------------------------------------------------------ NSTEP = 8620 TIME(PS) = 8.620 TEMP(K) = 1104.11 PRESS = 0.0 Etot = 6.9371 EKtot = 6.5822 EPtot = 0.3549 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7865 EAMBER (non-restraint) = -0.4316 ------------------------------------------------------------------------------ NSTEP = 8621 TIME(PS) = 8.621 TEMP(K) = 1130.31 PRESS = 0.0 Etot = 7.0993 EKtot = 6.7385 EPtot = 0.3609 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4317 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7925 EAMBER (non-restraint) = -0.4317 ------------------------------------------------------------------------------ NSTEP = 8622 TIME(PS) = 8.622 TEMP(K) = 1138.20 PRESS = 0.0 Etot = 7.1523 EKtot = 6.7854 EPtot = 0.3669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7986 EAMBER (non-restraint) = -0.4318 ------------------------------------------------------------------------------ NSTEP = 8623 TIME(PS) = 8.623 TEMP(K) = 1120.43 PRESS = 0.0 Etot = 7.0526 EKtot = 6.6795 EPtot = 0.3731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8049 EAMBER (non-restraint) = -0.4318 ------------------------------------------------------------------------------ NSTEP = 8624 TIME(PS) = 8.624 TEMP(K) = 1096.50 PRESS = 0.0 Etot = 6.9163 EKtot = 6.5369 EPtot = 0.3794 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8112 EAMBER (non-restraint) = -0.4318 ------------------------------------------------------------------------------ NSTEP = 8625 TIME(PS) = 8.625 TEMP(K) = 1101.78 PRESS = 0.0 Etot = 6.9540 EKtot = 6.5683 EPtot = 0.3857 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8175 EAMBER (non-restraint) = -0.4318 ------------------------------------------------------------------------------ NSTEP = 8626 TIME(PS) = 8.626 TEMP(K) = 1128.62 PRESS = 0.0 Etot = 7.1204 EKtot = 6.7284 EPtot = 0.3920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8239 EAMBER (non-restraint) = -0.4318 ------------------------------------------------------------------------------ NSTEP = 8627 TIME(PS) = 8.627 TEMP(K) = 1149.81 PRESS = 0.0 Etot = 7.2533 EKtot = 6.8547 EPtot = 0.3986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8304 EAMBER (non-restraint) = -0.4318 ------------------------------------------------------------------------------ NSTEP = 8628 TIME(PS) = 8.628 TEMP(K) = 1164.93 PRESS = 0.0 Etot = 7.3501 EKtot = 6.9448 EPtot = 0.4052 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8370 EAMBER (non-restraint) = -0.4318 ------------------------------------------------------------------------------ NSTEP = 8629 TIME(PS) = 8.629 TEMP(K) = 1162.81 PRESS = 0.0 Etot = 7.3441 EKtot = 6.9322 EPtot = 0.4119 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4317 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8437 EAMBER (non-restraint) = -0.4317 ------------------------------------------------------------------------------ NSTEP = 8630 TIME(PS) = 8.630 TEMP(K) = 1140.60 PRESS = 0.0 Etot = 7.2184 EKtot = 6.7998 EPtot = 0.4187 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4317 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8504 EAMBER (non-restraint) = -0.4317 ------------------------------------------------------------------------------ NSTEP = 8631 TIME(PS) = 8.631 TEMP(K) = 1133.94 PRESS = 0.0 Etot = 7.1855 EKtot = 6.7601 EPtot = 0.4254 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8570 EAMBER (non-restraint) = -0.4316 ------------------------------------------------------------------------------ NSTEP = 8632 TIME(PS) = 8.632 TEMP(K) = 1132.08 PRESS = 0.0 Etot = 7.1812 EKtot = 6.7490 EPtot = 0.4322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4315 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8637 EAMBER (non-restraint) = -0.4315 ------------------------------------------------------------------------------ NSTEP = 8633 TIME(PS) = 8.633 TEMP(K) = 1119.73 PRESS = 0.0 Etot = 7.1144 EKtot = 6.6753 EPtot = 0.4390 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4314 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8705 EAMBER (non-restraint) = -0.4314 ------------------------------------------------------------------------------ NSTEP = 8634 TIME(PS) = 8.634 TEMP(K) = 1112.25 PRESS = 0.0 Etot = 7.0767 EKtot = 6.6308 EPtot = 0.4460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4313 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8773 EAMBER (non-restraint) = -0.4313 ------------------------------------------------------------------------------ NSTEP = 8635 TIME(PS) = 8.635 TEMP(K) = 1101.12 PRESS = 0.0 Etot = 7.0173 EKtot = 6.5644 EPtot = 0.4529 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4311 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8841 EAMBER (non-restraint) = -0.4311 ------------------------------------------------------------------------------ NSTEP = 8636 TIME(PS) = 8.636 TEMP(K) = 1085.83 PRESS = 0.0 Etot = 6.9331 EKtot = 6.4733 EPtot = 0.4598 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4310 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8908 EAMBER (non-restraint) = -0.4310 ------------------------------------------------------------------------------ NSTEP = 8637 TIME(PS) = 8.637 TEMP(K) = 1107.68 PRESS = 0.0 Etot = 7.0702 EKtot = 6.6035 EPtot = 0.4667 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4309 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8975 EAMBER (non-restraint) = -0.4309 ------------------------------------------------------------------------------ NSTEP = 8638 TIME(PS) = 8.638 TEMP(K) = 1139.24 PRESS = 0.0 Etot = 7.2654 EKtot = 6.7917 EPtot = 0.4738 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9045 EAMBER (non-restraint) = -0.4307 ------------------------------------------------------------------------------ NSTEP = 8639 TIME(PS) = 8.639 TEMP(K) = 1133.04 PRESS = 0.0 Etot = 7.2355 EKtot = 6.7547 EPtot = 0.4808 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4306 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9114 EAMBER (non-restraint) = -0.4306 ------------------------------------------------------------------------------ NSTEP = 8640 TIME(PS) = 8.640 TEMP(K) = 1135.63 PRESS = 0.0 Etot = 7.2579 EKtot = 6.7701 EPtot = 0.4878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4305 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9182 EAMBER (non-restraint) = -0.4305 ------------------------------------------------------------------------------ NSTEP = 8641 TIME(PS) = 8.641 TEMP(K) = 1142.24 PRESS = 0.0 Etot = 7.3044 EKtot = 6.8095 EPtot = 0.4948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4303 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9252 EAMBER (non-restraint) = -0.4303 ------------------------------------------------------------------------------ NSTEP = 8642 TIME(PS) = 8.642 TEMP(K) = 1148.20 PRESS = 0.0 Etot = 7.3470 EKtot = 6.8451 EPtot = 0.5019 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4302 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9321 EAMBER (non-restraint) = -0.4302 ------------------------------------------------------------------------------ NSTEP = 8643 TIME(PS) = 8.643 TEMP(K) = 1142.39 PRESS = 0.0 Etot = 7.3195 EKtot = 6.8104 EPtot = 0.5090 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4301 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9391 EAMBER (non-restraint) = -0.4301 ------------------------------------------------------------------------------ NSTEP = 8644 TIME(PS) = 8.644 TEMP(K) = 1133.40 PRESS = 0.0 Etot = 7.2730 EKtot = 6.7569 EPtot = 0.5162 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9461 EAMBER (non-restraint) = -0.4299 ------------------------------------------------------------------------------ NSTEP = 8645 TIME(PS) = 8.645 TEMP(K) = 1110.54 PRESS = 0.0 Etot = 7.1439 EKtot = 6.6206 EPtot = 0.5233 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9531 EAMBER (non-restraint) = -0.4298 ------------------------------------------------------------------------------ NSTEP = 8646 TIME(PS) = 8.646 TEMP(K) = 1065.98 PRESS = 0.0 Etot = 6.8851 EKtot = 6.3549 EPtot = 0.5302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9599 EAMBER (non-restraint) = -0.4297 ------------------------------------------------------------------------------ NSTEP = 8647 TIME(PS) = 8.647 TEMP(K) = 1063.96 PRESS = 0.0 Etot = 6.8800 EKtot = 6.3429 EPtot = 0.5371 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9667 EAMBER (non-restraint) = -0.4296 ------------------------------------------------------------------------------ NSTEP = 8648 TIME(PS) = 8.648 TEMP(K) = 1085.91 PRESS = 0.0 Etot = 7.0178 EKtot = 6.4737 EPtot = 0.5441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4294 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9735 EAMBER (non-restraint) = -0.4294 ------------------------------------------------------------------------------ NSTEP = 8649 TIME(PS) = 8.649 TEMP(K) = 1132.72 PRESS = 0.0 Etot = 7.3040 EKtot = 6.7528 EPtot = 0.5512 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4293 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9805 EAMBER (non-restraint) = -0.4293 ------------------------------------------------------------------------------ NSTEP = 8650 TIME(PS) = 8.650 TEMP(K) = 1165.52 PRESS = 0.0 Etot = 7.5069 EKtot = 6.9483 EPtot = 0.5586 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9877 EAMBER (non-restraint) = -0.4291 ------------------------------------------------------------------------------ NSTEP = 8651 TIME(PS) = 8.651 TEMP(K) = 1153.16 PRESS = 0.0 Etot = 7.4406 EKtot = 6.8746 EPtot = 0.5659 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9949 EAMBER (non-restraint) = -0.4289 ------------------------------------------------------------------------------ NSTEP = 8652 TIME(PS) = 8.652 TEMP(K) = 1163.10 PRESS = 0.0 Etot = 7.5071 EKtot = 6.9339 EPtot = 0.5732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0020 EAMBER (non-restraint) = -0.4288 ------------------------------------------------------------------------------ NSTEP = 8653 TIME(PS) = 8.653 TEMP(K) = 1172.79 PRESS = 0.0 Etot = 7.5723 EKtot = 6.9917 EPtot = 0.5806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4287 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0093 EAMBER (non-restraint) = -0.4287 ------------------------------------------------------------------------------ NSTEP = 8654 TIME(PS) = 8.654 TEMP(K) = 1178.61 PRESS = 0.0 Etot = 7.6143 EKtot = 7.0264 EPtot = 0.5879 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0164 EAMBER (non-restraint) = -0.4286 ------------------------------------------------------------------------------ NSTEP = 8655 TIME(PS) = 8.655 TEMP(K) = 1174.66 PRESS = 0.0 Etot = 7.5980 EKtot = 7.0028 EPtot = 0.5952 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0236 EAMBER (non-restraint) = -0.4284 ------------------------------------------------------------------------------ NSTEP = 8656 TIME(PS) = 8.656 TEMP(K) = 1169.09 PRESS = 0.0 Etot = 7.5723 EKtot = 6.9696 EPtot = 0.6026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4283 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0309 EAMBER (non-restraint) = -0.4283 ------------------------------------------------------------------------------ NSTEP = 8657 TIME(PS) = 8.657 TEMP(K) = 1170.02 PRESS = 0.0 Etot = 7.5853 EKtot = 6.9752 EPtot = 0.6102 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0383 EAMBER (non-restraint) = -0.4281 ------------------------------------------------------------------------------ NSTEP = 8658 TIME(PS) = 8.658 TEMP(K) = 1176.54 PRESS = 0.0 Etot = 7.6316 EKtot = 7.0140 EPtot = 0.6176 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0456 EAMBER (non-restraint) = -0.4280 ------------------------------------------------------------------------------ NSTEP = 8659 TIME(PS) = 8.659 TEMP(K) = 1205.44 PRESS = 0.0 Etot = 7.8115 EKtot = 7.1863 EPtot = 0.6252 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0530 EAMBER (non-restraint) = -0.4278 ------------------------------------------------------------------------------ NSTEP = 8660 TIME(PS) = 8.660 TEMP(K) = 1194.74 PRESS = 0.0 Etot = 7.7555 EKtot = 7.1226 EPtot = 0.6330 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0606 EAMBER (non-restraint) = -0.4276 ------------------------------------------------------------------------------ NSTEP = 8661 TIME(PS) = 8.661 TEMP(K) = 1171.13 PRESS = 0.0 Etot = 7.6225 EKtot = 6.9818 EPtot = 0.6407 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0681 EAMBER (non-restraint) = -0.4274 ------------------------------------------------------------------------------ NSTEP = 8662 TIME(PS) = 8.662 TEMP(K) = 1163.06 PRESS = 0.0 Etot = 7.5822 EKtot = 6.9337 EPtot = 0.6485 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0757 EAMBER (non-restraint) = -0.4272 ------------------------------------------------------------------------------ NSTEP = 8663 TIME(PS) = 8.663 TEMP(K) = 1141.41 PRESS = 0.0 Etot = 7.4609 EKtot = 6.8046 EPtot = 0.6563 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4270 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0833 EAMBER (non-restraint) = -0.4270 ------------------------------------------------------------------------------ NSTEP = 8664 TIME(PS) = 8.664 TEMP(K) = 1141.91 PRESS = 0.0 Etot = 7.4716 EKtot = 6.8076 EPtot = 0.6640 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4268 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0908 EAMBER (non-restraint) = -0.4268 ------------------------------------------------------------------------------ NSTEP = 8665 TIME(PS) = 8.665 TEMP(K) = 1146.44 PRESS = 0.0 Etot = 7.5064 EKtot = 6.8346 EPtot = 0.6718 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4266 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0985 EAMBER (non-restraint) = -0.4266 ------------------------------------------------------------------------------ NSTEP = 8666 TIME(PS) = 8.666 TEMP(K) = 1135.52 PRESS = 0.0 Etot = 7.4493 EKtot = 6.7695 EPtot = 0.6798 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4264 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1062 EAMBER (non-restraint) = -0.4264 ------------------------------------------------------------------------------ NSTEP = 8667 TIME(PS) = 8.667 TEMP(K) = 1095.40 PRESS = 0.0 Etot = 7.2184 EKtot = 6.5303 EPtot = 0.6881 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4261 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1142 EAMBER (non-restraint) = -0.4261 ------------------------------------------------------------------------------ NSTEP = 8668 TIME(PS) = 8.668 TEMP(K) = 1054.95 PRESS = 0.0 Etot = 6.9852 EKtot = 6.2891 EPtot = 0.6961 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4258 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1219 EAMBER (non-restraint) = -0.4258 ------------------------------------------------------------------------------ NSTEP = 8669 TIME(PS) = 8.669 TEMP(K) = 1042.20 PRESS = 0.0 Etot = 6.9172 EKtot = 6.2132 EPtot = 0.7041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4255 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1296 EAMBER (non-restraint) = -0.4255 ------------------------------------------------------------------------------ NSTEP = 8670 TIME(PS) = 8.670 TEMP(K) = 1018.16 PRESS = 0.0 Etot = 6.7820 EKtot = 6.0698 EPtot = 0.7122 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4252 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1374 EAMBER (non-restraint) = -0.4252 ------------------------------------------------------------------------------ NSTEP = 8671 TIME(PS) = 8.671 TEMP(K) = 1020.54 PRESS = 0.0 Etot = 6.8042 EKtot = 6.0840 EPtot = 0.7202 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4249 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1451 EAMBER (non-restraint) = -0.4249 ------------------------------------------------------------------------------ NSTEP = 8672 TIME(PS) = 8.672 TEMP(K) = 1058.59 PRESS = 0.0 Etot = 7.0392 EKtot = 6.3109 EPtot = 0.7283 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4246 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1529 EAMBER (non-restraint) = -0.4246 ------------------------------------------------------------------------------ NSTEP = 8673 TIME(PS) = 8.673 TEMP(K) = 1071.98 PRESS = 0.0 Etot = 7.1273 EKtot = 6.3907 EPtot = 0.7366 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4242 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1608 EAMBER (non-restraint) = -0.4242 ------------------------------------------------------------------------------ NSTEP = 8674 TIME(PS) = 8.674 TEMP(K) = 1065.17 PRESS = 0.0 Etot = 7.0949 EKtot = 6.3501 EPtot = 0.7448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1687 EAMBER (non-restraint) = -0.4239 ------------------------------------------------------------------------------ NSTEP = 8675 TIME(PS) = 8.675 TEMP(K) = 1042.69 PRESS = 0.0 Etot = 6.9694 EKtot = 6.2161 EPtot = 0.7532 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1768 EAMBER (non-restraint) = -0.4235 ------------------------------------------------------------------------------ NSTEP = 8676 TIME(PS) = 8.676 TEMP(K) = 1000.10 PRESS = 0.0 Etot = 6.7236 EKtot = 5.9622 EPtot = 0.7614 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1846 EAMBER (non-restraint) = -0.4232 ------------------------------------------------------------------------------ NSTEP = 8677 TIME(PS) = 8.677 TEMP(K) = 968.11 PRESS = 0.0 Etot = 6.5410 EKtot = 5.7715 EPtot = 0.7695 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1923 EAMBER (non-restraint) = -0.4228 ------------------------------------------------------------------------------ NSTEP = 8678 TIME(PS) = 8.678 TEMP(K) = 912.39 PRESS = 0.0 Etot = 6.2167 EKtot = 5.4393 EPtot = 0.7774 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1999 EAMBER (non-restraint) = -0.4225 ------------------------------------------------------------------------------ NSTEP = 8679 TIME(PS) = 8.679 TEMP(K) = 854.81 PRESS = 0.0 Etot = 5.8809 EKtot = 5.0960 EPtot = 0.7850 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2071 EAMBER (non-restraint) = -0.4222 ------------------------------------------------------------------------------ NSTEP = 8680 TIME(PS) = 8.680 TEMP(K) = 849.29 PRESS = 0.0 Etot = 5.8555 EKtot = 5.0631 EPtot = 0.7924 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2143 EAMBER (non-restraint) = -0.4219 ------------------------------------------------------------------------------ NSTEP = 8681 TIME(PS) = 8.681 TEMP(K) = 861.45 PRESS = 0.0 Etot = 5.9354 EKtot = 5.1356 EPtot = 0.7999 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4216 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2215 EAMBER (non-restraint) = -0.4216 ------------------------------------------------------------------------------ NSTEP = 8682 TIME(PS) = 8.682 TEMP(K) = 855.80 PRESS = 0.0 Etot = 5.9093 EKtot = 5.1019 EPtot = 0.8074 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4213 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2287 EAMBER (non-restraint) = -0.4213 ------------------------------------------------------------------------------ NSTEP = 8683 TIME(PS) = 8.683 TEMP(K) = 821.47 PRESS = 0.0 Etot = 5.7120 EKtot = 4.8973 EPtot = 0.8148 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4210 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2358 EAMBER (non-restraint) = -0.4210 ------------------------------------------------------------------------------ NSTEP = 8684 TIME(PS) = 8.684 TEMP(K) = 806.14 PRESS = 0.0 Etot = 5.6278 EKtot = 4.8059 EPtot = 0.8219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4208 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2427 EAMBER (non-restraint) = -0.4208 ------------------------------------------------------------------------------ NSTEP = 8685 TIME(PS) = 8.685 TEMP(K) = 826.71 PRESS = 0.0 Etot = 5.7576 EKtot = 4.9285 EPtot = 0.8291 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4205 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2497 EAMBER (non-restraint) = -0.4205 ------------------------------------------------------------------------------ NSTEP = 8686 TIME(PS) = 8.686 TEMP(K) = 855.85 PRESS = 0.0 Etot = 5.9387 EKtot = 5.1022 EPtot = 0.8365 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4203 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2568 EAMBER (non-restraint) = -0.4203 ------------------------------------------------------------------------------ NSTEP = 8687 TIME(PS) = 8.687 TEMP(K) = 873.66 PRESS = 0.0 Etot = 6.0526 EKtot = 5.2084 EPtot = 0.8442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4199 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2641 EAMBER (non-restraint) = -0.4199 ------------------------------------------------------------------------------ NSTEP = 8688 TIME(PS) = 8.688 TEMP(K) = 862.49 PRESS = 0.0 Etot = 5.9937 EKtot = 5.1418 EPtot = 0.8519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4196 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2715 EAMBER (non-restraint) = -0.4196 ------------------------------------------------------------------------------ NSTEP = 8689 TIME(PS) = 8.689 TEMP(K) = 847.50 PRESS = 0.0 Etot = 5.9119 EKtot = 5.0524 EPtot = 0.8595 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4193 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2788 EAMBER (non-restraint) = -0.4193 ------------------------------------------------------------------------------ NSTEP = 8690 TIME(PS) = 8.690 TEMP(K) = 841.88 PRESS = 0.0 Etot = 5.8861 EKtot = 5.0189 EPtot = 0.8672 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4190 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2862 EAMBER (non-restraint) = -0.4190 ------------------------------------------------------------------------------ NSTEP = 8691 TIME(PS) = 8.691 TEMP(K) = 840.69 PRESS = 0.0 Etot = 5.8867 EKtot = 5.0118 EPtot = 0.8749 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4187 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.2935 EAMBER (non-restraint) = -0.4187 ------------------------------------------------------------------------------ NSTEP = 8692 TIME(PS) = 8.692 TEMP(K) = 848.07 PRESS = 0.0 Etot = 5.9383 EKtot = 5.0558 EPtot = 0.8825 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4184 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3008 EAMBER (non-restraint) = -0.4184 ------------------------------------------------------------------------------ NSTEP = 8693 TIME(PS) = 8.693 TEMP(K) = 859.28 PRESS = 0.0 Etot = 6.0128 EKtot = 5.1226 EPtot = 0.8901 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4181 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3082 EAMBER (non-restraint) = -0.4181 ------------------------------------------------------------------------------ NSTEP = 8694 TIME(PS) = 8.694 TEMP(K) = 847.95 PRESS = 0.0 Etot = 5.9530 EKtot = 5.0551 EPtot = 0.8979 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4178 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3157 EAMBER (non-restraint) = -0.4178 ------------------------------------------------------------------------------ NSTEP = 8695 TIME(PS) = 8.695 TEMP(K) = 821.86 PRESS = 0.0 Etot = 5.8052 EKtot = 4.8996 EPtot = 0.9056 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4175 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3231 EAMBER (non-restraint) = -0.4175 ------------------------------------------------------------------------------ NSTEP = 8696 TIME(PS) = 8.696 TEMP(K) = 811.50 PRESS = 0.0 Etot = 5.7508 EKtot = 4.8378 EPtot = 0.9130 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4173 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3302 EAMBER (non-restraint) = -0.4173 ------------------------------------------------------------------------------ NSTEP = 8697 TIME(PS) = 8.697 TEMP(K) = 804.37 PRESS = 0.0 Etot = 5.7158 EKtot = 4.7953 EPtot = 0.9204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4170 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3374 EAMBER (non-restraint) = -0.4170 ------------------------------------------------------------------------------ NSTEP = 8698 TIME(PS) = 8.698 TEMP(K) = 808.11 PRESS = 0.0 Etot = 5.7454 EKtot = 4.8176 EPtot = 0.9278 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4168 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3446 EAMBER (non-restraint) = -0.4168 ------------------------------------------------------------------------------ NSTEP = 8699 TIME(PS) = 8.699 TEMP(K) = 815.96 PRESS = 0.0 Etot = 5.7999 EKtot = 4.8644 EPtot = 0.9355 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4165 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3520 EAMBER (non-restraint) = -0.4165 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 8.700 TEMP(K) = 806.43 PRESS = 0.0 Etot = 5.7508 EKtot = 4.8076 EPtot = 0.9432 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4162 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3594 EAMBER (non-restraint) = -0.4162 ------------------------------------------------------------------------------ NSTEP = 8701 TIME(PS) = 8.701 TEMP(K) = 806.19 PRESS = 0.0 Etot = 5.7573 EKtot = 4.8062 EPtot = 0.9511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3670 EAMBER (non-restraint) = -0.4159 ------------------------------------------------------------------------------ NSTEP = 8702 TIME(PS) = 8.702 TEMP(K) = 790.78 PRESS = 0.0 Etot = 5.6733 EKtot = 4.7143 EPtot = 0.9590 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3746 EAMBER (non-restraint) = -0.4156 ------------------------------------------------------------------------------ NSTEP = 8703 TIME(PS) = 8.703 TEMP(K) = 779.20 PRESS = 0.0 Etot = 5.6118 EKtot = 4.6453 EPtot = 0.9666 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4153 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3819 EAMBER (non-restraint) = -0.4153 ------------------------------------------------------------------------------ NSTEP = 8704 TIME(PS) = 8.704 TEMP(K) = 776.25 PRESS = 0.0 Etot = 5.6018 EKtot = 4.6277 EPtot = 0.9741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4151 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3892 EAMBER (non-restraint) = -0.4151 ------------------------------------------------------------------------------ NSTEP = 8705 TIME(PS) = 8.705 TEMP(K) = 767.39 PRESS = 0.0 Etot = 5.5565 EKtot = 4.5748 EPtot = 0.9816 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4148 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.3965 EAMBER (non-restraint) = -0.4148 ------------------------------------------------------------------------------ NSTEP = 8706 TIME(PS) = 8.706 TEMP(K) = 757.31 PRESS = 0.0 Etot = 5.5040 EKtot = 4.5148 EPtot = 0.9892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4145 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4038 EAMBER (non-restraint) = -0.4145 ------------------------------------------------------------------------------ NSTEP = 8707 TIME(PS) = 8.707 TEMP(K) = 736.89 PRESS = 0.0 Etot = 5.3896 EKtot = 4.3930 EPtot = 0.9966 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4143 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4109 EAMBER (non-restraint) = -0.4143 ------------------------------------------------------------------------------ NSTEP = 8708 TIME(PS) = 8.708 TEMP(K) = 706.27 PRESS = 0.0 Etot = 5.2144 EKtot = 4.2105 EPtot = 1.0039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4140 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4180 EAMBER (non-restraint) = -0.4140 ------------------------------------------------------------------------------ NSTEP = 8709 TIME(PS) = 8.709 TEMP(K) = 704.71 PRESS = 0.0 Etot = 5.2122 EKtot = 4.2012 EPtot = 1.0110 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4138 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4248 EAMBER (non-restraint) = -0.4138 ------------------------------------------------------------------------------ NSTEP = 8710 TIME(PS) = 8.710 TEMP(K) = 697.46 PRESS = 0.0 Etot = 5.1762 EKtot = 4.1580 EPtot = 1.0183 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4136 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4319 EAMBER (non-restraint) = -0.4136 ------------------------------------------------------------------------------ NSTEP = 8711 TIME(PS) = 8.711 TEMP(K) = 670.52 PRESS = 0.0 Etot = 5.0226 EKtot = 3.9974 EPtot = 1.0252 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4134 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4386 EAMBER (non-restraint) = -0.4134 ------------------------------------------------------------------------------ NSTEP = 8712 TIME(PS) = 8.712 TEMP(K) = 661.17 PRESS = 0.0 Etot = 4.9736 EKtot = 3.9416 EPtot = 1.0321 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4132 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4453 EAMBER (non-restraint) = -0.4132 ------------------------------------------------------------------------------ NSTEP = 8713 TIME(PS) = 8.713 TEMP(K) = 643.12 PRESS = 0.0 Etot = 4.8727 EKtot = 3.8340 EPtot = 1.0388 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4131 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4518 EAMBER (non-restraint) = -0.4131 ------------------------------------------------------------------------------ NSTEP = 8714 TIME(PS) = 8.714 TEMP(K) = 635.90 PRESS = 0.0 Etot = 4.8363 EKtot = 3.7910 EPtot = 1.0453 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4129 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4582 EAMBER (non-restraint) = -0.4129 ------------------------------------------------------------------------------ NSTEP = 8715 TIME(PS) = 8.715 TEMP(K) = 651.72 PRESS = 0.0 Etot = 4.9374 EKtot = 3.8853 EPtot = 1.0522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4127 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4649 EAMBER (non-restraint) = -0.4127 ------------------------------------------------------------------------------ NSTEP = 8716 TIME(PS) = 8.716 TEMP(K) = 665.08 PRESS = 0.0 Etot = 5.0241 EKtot = 3.9649 EPtot = 1.0592 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4125 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4717 EAMBER (non-restraint) = -0.4125 ------------------------------------------------------------------------------ NSTEP = 8717 TIME(PS) = 8.717 TEMP(K) = 655.00 PRESS = 0.0 Etot = 4.9709 EKtot = 3.9048 EPtot = 1.0661 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4123 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4784 EAMBER (non-restraint) = -0.4123 ------------------------------------------------------------------------------ NSTEP = 8718 TIME(PS) = 8.718 TEMP(K) = 628.88 PRESS = 0.0 Etot = 4.8221 EKtot = 3.7491 EPtot = 1.0730 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4121 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4850 EAMBER (non-restraint) = -0.4121 ------------------------------------------------------------------------------ NSTEP = 8719 TIME(PS) = 8.719 TEMP(K) = 602.78 PRESS = 0.0 Etot = 4.6732 EKtot = 3.5935 EPtot = 1.0796 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4119 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4915 EAMBER (non-restraint) = -0.4119 ------------------------------------------------------------------------------ NSTEP = 8720 TIME(PS) = 8.720 TEMP(K) = 590.37 PRESS = 0.0 Etot = 4.6058 EKtot = 3.5196 EPtot = 1.0863 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4117 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4979 EAMBER (non-restraint) = -0.4117 ------------------------------------------------------------------------------ NSTEP = 8721 TIME(PS) = 8.721 TEMP(K) = 597.90 PRESS = 0.0 Etot = 4.6573 EKtot = 3.5645 EPtot = 1.0929 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4115 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5043 EAMBER (non-restraint) = -0.4115 ------------------------------------------------------------------------------ NSTEP = 8722 TIME(PS) = 8.722 TEMP(K) = 609.53 PRESS = 0.0 Etot = 4.7332 EKtot = 3.6337 EPtot = 1.0995 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4113 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5107 EAMBER (non-restraint) = -0.4113 ------------------------------------------------------------------------------ NSTEP = 8723 TIME(PS) = 8.723 TEMP(K) = 618.10 PRESS = 0.0 Etot = 4.7909 EKtot = 3.6849 EPtot = 1.1061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4111 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5171 EAMBER (non-restraint) = -0.4111 ------------------------------------------------------------------------------ NSTEP = 8724 TIME(PS) = 8.724 TEMP(K) = 626.80 PRESS = 0.0 Etot = 4.8496 EKtot = 3.7367 EPtot = 1.1129 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4108 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5237 EAMBER (non-restraint) = -0.4108 ------------------------------------------------------------------------------ NSTEP = 8725 TIME(PS) = 8.725 TEMP(K) = 615.16 PRESS = 0.0 Etot = 4.7871 EKtot = 3.6673 EPtot = 1.1198 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4106 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5304 EAMBER (non-restraint) = -0.4106 ------------------------------------------------------------------------------ NSTEP = 8726 TIME(PS) = 8.726 TEMP(K) = 595.27 PRESS = 0.0 Etot = 4.6751 EKtot = 3.5488 EPtot = 1.1263 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4104 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5367 EAMBER (non-restraint) = -0.4104 ------------------------------------------------------------------------------ NSTEP = 8727 TIME(PS) = 8.727 TEMP(K) = 582.58 PRESS = 0.0 Etot = 4.6060 EKtot = 3.4731 EPtot = 1.1329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4102 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5431 EAMBER (non-restraint) = -0.4102 ------------------------------------------------------------------------------ NSTEP = 8728 TIME(PS) = 8.728 TEMP(K) = 601.97 PRESS = 0.0 Etot = 4.7283 EKtot = 3.5887 EPtot = 1.1396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4099 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5495 EAMBER (non-restraint) = -0.4099 ------------------------------------------------------------------------------ NSTEP = 8729 TIME(PS) = 8.729 TEMP(K) = 617.24 PRESS = 0.0 Etot = 4.8264 EKtot = 3.6797 EPtot = 1.1467 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4097 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5563 EAMBER (non-restraint) = -0.4097 ------------------------------------------------------------------------------ NSTEP = 8730 TIME(PS) = 8.730 TEMP(K) = 603.19 PRESS = 0.0 Etot = 4.7495 EKtot = 3.5960 EPtot = 1.1536 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4094 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5630 EAMBER (non-restraint) = -0.4094 ------------------------------------------------------------------------------ NSTEP = 8731 TIME(PS) = 8.731 TEMP(K) = 572.77 PRESS = 0.0 Etot = 4.5748 EKtot = 3.4146 EPtot = 1.1602 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4092 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5694 EAMBER (non-restraint) = -0.4092 ------------------------------------------------------------------------------ NSTEP = 8732 TIME(PS) = 8.732 TEMP(K) = 554.32 PRESS = 0.0 Etot = 4.4711 EKtot = 3.3046 EPtot = 1.1665 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4090 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5755 EAMBER (non-restraint) = -0.4090 ------------------------------------------------------------------------------ NSTEP = 8733 TIME(PS) = 8.733 TEMP(K) = 579.96 PRESS = 0.0 Etot = 4.6303 EKtot = 3.4575 EPtot = 1.1728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5816 EAMBER (non-restraint) = -0.4088 ------------------------------------------------------------------------------ NSTEP = 8734 TIME(PS) = 8.734 TEMP(K) = 607.45 PRESS = 0.0 Etot = 4.8007 EKtot = 3.6214 EPtot = 1.1794 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4086 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5879 EAMBER (non-restraint) = -0.4086 ------------------------------------------------------------------------------ NSTEP = 8735 TIME(PS) = 8.735 TEMP(K) = 618.10 PRESS = 0.0 Etot = 4.8708 EKtot = 3.6848 EPtot = 1.1860 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.5944 EAMBER (non-restraint) = -0.4084 ------------------------------------------------------------------------------ NSTEP = 8736 TIME(PS) = 8.736 TEMP(K) = 612.68 PRESS = 0.0 Etot = 4.8452 EKtot = 3.6525 EPtot = 1.1927 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6009 EAMBER (non-restraint) = -0.4082 ------------------------------------------------------------------------------ NSTEP = 8737 TIME(PS) = 8.737 TEMP(K) = 594.61 PRESS = 0.0 Etot = 4.7442 EKtot = 3.5448 EPtot = 1.1994 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4080 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6073 EAMBER (non-restraint) = -0.4080 ------------------------------------------------------------------------------ NSTEP = 8738 TIME(PS) = 8.738 TEMP(K) = 583.56 PRESS = 0.0 Etot = 4.6849 EKtot = 3.4790 EPtot = 1.2059 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6137 EAMBER (non-restraint) = -0.4078 ------------------------------------------------------------------------------ NSTEP = 8739 TIME(PS) = 8.739 TEMP(K) = 578.28 PRESS = 0.0 Etot = 4.6600 EKtot = 3.4475 EPtot = 1.2126 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4076 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6201 EAMBER (non-restraint) = -0.4076 ------------------------------------------------------------------------------ NSTEP = 8740 TIME(PS) = 8.740 TEMP(K) = 566.68 PRESS = 0.0 Etot = 4.5975 EKtot = 3.3783 EPtot = 1.2192 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6265 EAMBER (non-restraint) = -0.4073 ------------------------------------------------------------------------------ NSTEP = 8741 TIME(PS) = 8.741 TEMP(K) = 562.13 PRESS = 0.0 Etot = 4.5772 EKtot = 3.3512 EPtot = 1.2259 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6330 EAMBER (non-restraint) = -0.4071 ------------------------------------------------------------------------------ NSTEP = 8742 TIME(PS) = 8.742 TEMP(K) = 566.54 PRESS = 0.0 Etot = 4.6103 EKtot = 3.3774 EPtot = 1.2329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6397 EAMBER (non-restraint) = -0.4068 ------------------------------------------------------------------------------ NSTEP = 8743 TIME(PS) = 8.743 TEMP(K) = 574.51 PRESS = 0.0 Etot = 4.6650 EKtot = 3.4250 EPtot = 1.2400 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6465 EAMBER (non-restraint) = -0.4065 ------------------------------------------------------------------------------ NSTEP = 8744 TIME(PS) = 8.744 TEMP(K) = 589.40 PRESS = 0.0 Etot = 4.7609 EKtot = 3.5138 EPtot = 1.2472 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6534 EAMBER (non-restraint) = -0.4062 ------------------------------------------------------------------------------ NSTEP = 8745 TIME(PS) = 8.745 TEMP(K) = 614.15 PRESS = 0.0 Etot = 4.9160 EKtot = 3.6613 EPtot = 1.2547 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4059 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6606 EAMBER (non-restraint) = -0.4059 ------------------------------------------------------------------------------ NSTEP = 8746 TIME(PS) = 8.746 TEMP(K) = 628.31 PRESS = 0.0 Etot = 5.0083 EKtot = 3.7457 EPtot = 1.2625 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4054 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6680 EAMBER (non-restraint) = -0.4054 ------------------------------------------------------------------------------ NSTEP = 8747 TIME(PS) = 8.747 TEMP(K) = 638.32 PRESS = 0.0 Etot = 5.0758 EKtot = 3.8054 EPtot = 1.2704 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4050 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6754 EAMBER (non-restraint) = -0.4050 ------------------------------------------------------------------------------ NSTEP = 8748 TIME(PS) = 8.748 TEMP(K) = 644.63 PRESS = 0.0 Etot = 5.1213 EKtot = 3.8430 EPtot = 1.2783 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4046 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6829 EAMBER (non-restraint) = -0.4046 ------------------------------------------------------------------------------ NSTEP = 8749 TIME(PS) = 8.749 TEMP(K) = 649.16 PRESS = 0.0 Etot = 5.1561 EKtot = 3.8700 EPtot = 1.2861 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4042 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6903 EAMBER (non-restraint) = -0.4042 ------------------------------------------------------------------------------ NSTEP = 8750 TIME(PS) = 8.750 TEMP(K) = 664.50 PRESS = 0.0 Etot = 5.2556 EKtot = 3.9615 EPtot = 1.2942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4037 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.6979 EAMBER (non-restraint) = -0.4037 ------------------------------------------------------------------------------ NSTEP = 8751 TIME(PS) = 8.751 TEMP(K) = 674.29 PRESS = 0.0 Etot = 5.3221 EKtot = 4.0199 EPtot = 1.3023 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4033 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7055 EAMBER (non-restraint) = -0.4033 ------------------------------------------------------------------------------ NSTEP = 8752 TIME(PS) = 8.752 TEMP(K) = 688.49 PRESS = 0.0 Etot = 5.4148 EKtot = 4.1045 EPtot = 1.3103 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4029 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7131 EAMBER (non-restraint) = -0.4029 ------------------------------------------------------------------------------ NSTEP = 8753 TIME(PS) = 8.753 TEMP(K) = 694.82 PRESS = 0.0 Etot = 5.4607 EKtot = 4.1422 EPtot = 1.3185 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4024 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7209 EAMBER (non-restraint) = -0.4024 ------------------------------------------------------------------------------ NSTEP = 8754 TIME(PS) = 8.754 TEMP(K) = 698.86 PRESS = 0.0 Etot = 5.4929 EKtot = 4.1663 EPtot = 1.3266 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4020 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7286 EAMBER (non-restraint) = -0.4020 ------------------------------------------------------------------------------ NSTEP = 8755 TIME(PS) = 8.755 TEMP(K) = 726.50 PRESS = 0.0 Etot = 5.6660 EKtot = 4.3311 EPtot = 1.3349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4015 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7364 EAMBER (non-restraint) = -0.4015 ------------------------------------------------------------------------------ NSTEP = 8756 TIME(PS) = 8.756 TEMP(K) = 764.26 PRESS = 0.0 Etot = 5.8996 EKtot = 4.5562 EPtot = 1.3434 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4011 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7445 EAMBER (non-restraint) = -0.4011 ------------------------------------------------------------------------------ NSTEP = 8757 TIME(PS) = 8.757 TEMP(K) = 815.24 PRESS = 0.0 Etot = 6.2122 EKtot = 4.8601 EPtot = 1.3521 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4007 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7528 EAMBER (non-restraint) = -0.4007 ------------------------------------------------------------------------------ NSTEP = 8758 TIME(PS) = 8.758 TEMP(K) = 849.38 PRESS = 0.0 Etot = 6.4249 EKtot = 5.0637 EPtot = 1.3612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4002 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7614 EAMBER (non-restraint) = -0.4002 ------------------------------------------------------------------------------ NSTEP = 8759 TIME(PS) = 8.759 TEMP(K) = 828.90 PRESS = 0.0 Etot = 6.3119 EKtot = 4.9415 EPtot = 1.3704 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7701 EAMBER (non-restraint) = -0.3997 ------------------------------------------------------------------------------ NSTEP = 8760 TIME(PS) = 8.760 TEMP(K) = 797.61 PRESS = 0.0 Etot = 6.1344 EKtot = 4.7550 EPtot = 1.3794 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7786 EAMBER (non-restraint) = -0.3992 ------------------------------------------------------------------------------ NSTEP = 8761 TIME(PS) = 8.761 TEMP(K) = 768.50 PRESS = 0.0 Etot = 5.9697 EKtot = 4.5815 EPtot = 1.3882 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3988 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7870 EAMBER (non-restraint) = -0.3988 ------------------------------------------------------------------------------ NSTEP = 8762 TIME(PS) = 8.762 TEMP(K) = 750.12 PRESS = 0.0 Etot = 5.8687 EKtot = 4.4719 EPtot = 1.3968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3983 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7952 EAMBER (non-restraint) = -0.3983 ------------------------------------------------------------------------------ NSTEP = 8763 TIME(PS) = 8.763 TEMP(K) = 755.21 PRESS = 0.0 Etot = 5.9077 EKtot = 4.5022 EPtot = 1.4055 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8034 EAMBER (non-restraint) = -0.3979 ------------------------------------------------------------------------------ NSTEP = 8764 TIME(PS) = 8.764 TEMP(K) = 764.08 PRESS = 0.0 Etot = 5.9694 EKtot = 4.5551 EPtot = 1.4143 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3974 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8117 EAMBER (non-restraint) = -0.3974 ------------------------------------------------------------------------------ NSTEP = 8765 TIME(PS) = 8.765 TEMP(K) = 783.89 PRESS = 0.0 Etot = 6.0965 EKtot = 4.6732 EPtot = 1.4233 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8202 EAMBER (non-restraint) = -0.3969 ------------------------------------------------------------------------------ NSTEP = 8766 TIME(PS) = 8.766 TEMP(K) = 798.78 PRESS = 0.0 Etot = 6.1944 EKtot = 4.7620 EPtot = 1.4325 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3964 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8288 EAMBER (non-restraint) = -0.3964 ------------------------------------------------------------------------------ NSTEP = 8767 TIME(PS) = 8.767 TEMP(K) = 830.33 PRESS = 0.0 Etot = 6.3918 EKtot = 4.9501 EPtot = 1.4417 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3959 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8375 EAMBER (non-restraint) = -0.3959 ------------------------------------------------------------------------------ NSTEP = 8768 TIME(PS) = 8.768 TEMP(K) = 874.99 PRESS = 0.0 Etot = 6.6679 EKtot = 5.2163 EPtot = 1.4516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3953 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8468 EAMBER (non-restraint) = -0.3953 ------------------------------------------------------------------------------ NSTEP = 8769 TIME(PS) = 8.769 TEMP(K) = 889.91 PRESS = 0.0 Etot = 6.7667 EKtot = 5.3053 EPtot = 1.4615 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3947 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8562 EAMBER (non-restraint) = -0.3947 ------------------------------------------------------------------------------ NSTEP = 8770 TIME(PS) = 8.770 TEMP(K) = 918.47 PRESS = 0.0 Etot = 6.9470 EKtot = 5.4756 EPtot = 1.4714 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3941 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8655 EAMBER (non-restraint) = -0.3941 ------------------------------------------------------------------------------ NSTEP = 8771 TIME(PS) = 8.771 TEMP(K) = 961.99 PRESS = 0.0 Etot = 7.2166 EKtot = 5.7350 EPtot = 1.4816 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3935 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8751 EAMBER (non-restraint) = -0.3935 ------------------------------------------------------------------------------ NSTEP = 8772 TIME(PS) = 8.772 TEMP(K) = 1005.40 PRESS = 0.0 Etot = 7.4857 EKtot = 5.9937 EPtot = 1.4919 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3929 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8849 EAMBER (non-restraint) = -0.3929 ------------------------------------------------------------------------------ NSTEP = 8773 TIME(PS) = 8.773 TEMP(K) = 1038.27 PRESS = 0.0 Etot = 7.6923 EKtot = 6.1897 EPtot = 1.5026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3924 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.8949 EAMBER (non-restraint) = -0.3924 ------------------------------------------------------------------------------ NSTEP = 8774 TIME(PS) = 8.774 TEMP(K) = 1058.02 PRESS = 0.0 Etot = 7.8207 EKtot = 6.3075 EPtot = 1.5132 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3918 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9050 EAMBER (non-restraint) = -0.3918 ------------------------------------------------------------------------------ NSTEP = 8775 TIME(PS) = 8.775 TEMP(K) = 1097.76 PRESS = 0.0 Etot = 8.0684 EKtot = 6.5444 EPtot = 1.5240 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3912 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9152 EAMBER (non-restraint) = -0.3912 ------------------------------------------------------------------------------ NSTEP = 8776 TIME(PS) = 8.776 TEMP(K) = 1127.78 PRESS = 0.0 Etot = 8.2583 EKtot = 6.7233 EPtot = 1.5350 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3906 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9256 EAMBER (non-restraint) = -0.3906 ------------------------------------------------------------------------------ NSTEP = 8777 TIME(PS) = 8.777 TEMP(K) = 1106.59 PRESS = 0.0 Etot = 8.1433 EKtot = 6.5970 EPtot = 1.5463 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3900 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9363 EAMBER (non-restraint) = -0.3900 ------------------------------------------------------------------------------ NSTEP = 8778 TIME(PS) = 8.778 TEMP(K) = 1078.07 PRESS = 0.0 Etot = 7.9845 EKtot = 6.4270 EPtot = 1.5575 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3894 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9468 EAMBER (non-restraint) = -0.3894 ------------------------------------------------------------------------------ NSTEP = 8779 TIME(PS) = 8.779 TEMP(K) = 1054.61 PRESS = 0.0 Etot = 7.8556 EKtot = 6.2871 EPtot = 1.5685 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3888 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9573 EAMBER (non-restraint) = -0.3888 ------------------------------------------------------------------------------ NSTEP = 8780 TIME(PS) = 8.780 TEMP(K) = 1055.53 PRESS = 0.0 Etot = 7.8720 EKtot = 6.2926 EPtot = 1.5794 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3882 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9676 EAMBER (non-restraint) = -0.3882 ------------------------------------------------------------------------------ NSTEP = 8781 TIME(PS) = 8.781 TEMP(K) = 1065.24 PRESS = 0.0 Etot = 7.9409 EKtot = 6.3505 EPtot = 1.5904 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3876 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9780 EAMBER (non-restraint) = -0.3876 ------------------------------------------------------------------------------ NSTEP = 8782 TIME(PS) = 8.782 TEMP(K) = 1037.98 PRESS = 0.0 Etot = 7.7894 EKtot = 6.1880 EPtot = 1.6015 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3870 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9885 EAMBER (non-restraint) = -0.3870 ------------------------------------------------------------------------------ NSTEP = 8783 TIME(PS) = 8.783 TEMP(K) = 1024.66 PRESS = 0.0 Etot = 7.7209 EKtot = 6.1086 EPtot = 1.6124 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3864 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.9987 EAMBER (non-restraint) = -0.3864 ------------------------------------------------------------------------------ NSTEP = 8784 TIME(PS) = 8.784 TEMP(K) = 1047.43 PRESS = 0.0 Etot = 7.8676 EKtot = 6.2444 EPtot = 1.6232 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3858 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0090 EAMBER (non-restraint) = -0.3858 ------------------------------------------------------------------------------ NSTEP = 8785 TIME(PS) = 8.785 TEMP(K) = 1071.63 PRESS = 0.0 Etot = 8.0229 EKtot = 6.3886 EPtot = 1.6342 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3852 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0195 EAMBER (non-restraint) = -0.3852 ------------------------------------------------------------------------------ NSTEP = 8786 TIME(PS) = 8.786 TEMP(K) = 1096.40 PRESS = 0.0 Etot = 8.1814 EKtot = 6.5363 EPtot = 1.6451 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3847 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0298 EAMBER (non-restraint) = -0.3847 ------------------------------------------------------------------------------ NSTEP = 8787 TIME(PS) = 8.787 TEMP(K) = 1111.81 PRESS = 0.0 Etot = 8.2842 EKtot = 6.6281 EPtot = 1.6561 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3841 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0402 EAMBER (non-restraint) = -0.3841 ------------------------------------------------------------------------------ NSTEP = 8788 TIME(PS) = 8.788 TEMP(K) = 1095.06 PRESS = 0.0 Etot = 8.1953 EKtot = 6.5283 EPtot = 1.6671 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3836 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0506 EAMBER (non-restraint) = -0.3836 ------------------------------------------------------------------------------ NSTEP = 8789 TIME(PS) = 8.789 TEMP(K) = 1078.63 PRESS = 0.0 Etot = 8.1081 EKtot = 6.4303 EPtot = 1.6778 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3830 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0608 EAMBER (non-restraint) = -0.3830 ------------------------------------------------------------------------------ NSTEP = 8790 TIME(PS) = 8.790 TEMP(K) = 1064.54 PRESS = 0.0 Etot = 8.0346 EKtot = 6.3463 EPtot = 1.6883 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3825 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0708 EAMBER (non-restraint) = -0.3825 ------------------------------------------------------------------------------ NSTEP = 8791 TIME(PS) = 8.791 TEMP(K) = 1066.27 PRESS = 0.0 Etot = 8.0554 EKtot = 6.3567 EPtot = 1.6987 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3820 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0807 EAMBER (non-restraint) = -0.3820 ------------------------------------------------------------------------------ NSTEP = 8792 TIME(PS) = 8.792 TEMP(K) = 1082.79 PRESS = 0.0 Etot = 8.1644 EKtot = 6.4551 EPtot = 1.7093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.0908 EAMBER (non-restraint) = -0.3815 ------------------------------------------------------------------------------ NSTEP = 8793 TIME(PS) = 8.793 TEMP(K) = 1101.30 PRESS = 0.0 Etot = 8.2857 EKtot = 6.5655 EPtot = 1.7202 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3809 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1012 EAMBER (non-restraint) = -0.3809 ------------------------------------------------------------------------------ NSTEP = 8794 TIME(PS) = 8.794 TEMP(K) = 1105.09 PRESS = 0.0 Etot = 8.3194 EKtot = 6.5881 EPtot = 1.7313 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3803 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1116 EAMBER (non-restraint) = -0.3803 ------------------------------------------------------------------------------ NSTEP = 8795 TIME(PS) = 8.795 TEMP(K) = 1097.16 PRESS = 0.0 Etot = 8.2832 EKtot = 6.5408 EPtot = 1.7424 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3797 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1221 EAMBER (non-restraint) = -0.3797 ------------------------------------------------------------------------------ NSTEP = 8796 TIME(PS) = 8.796 TEMP(K) = 1088.72 PRESS = 0.0 Etot = 8.2439 EKtot = 6.4905 EPtot = 1.7534 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3791 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1325 EAMBER (non-restraint) = -0.3791 ------------------------------------------------------------------------------ NSTEP = 8797 TIME(PS) = 8.797 TEMP(K) = 1071.43 PRESS = 0.0 Etot = 8.1516 EKtot = 6.3874 EPtot = 1.7642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3785 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1427 EAMBER (non-restraint) = -0.3785 ------------------------------------------------------------------------------ NSTEP = 8798 TIME(PS) = 8.798 TEMP(K) = 1059.74 PRESS = 0.0 Etot = 8.0927 EKtot = 6.3177 EPtot = 1.7750 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3779 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1528 EAMBER (non-restraint) = -0.3779 ------------------------------------------------------------------------------ NSTEP = 8799 TIME(PS) = 8.799 TEMP(K) = 1071.01 PRESS = 0.0 Etot = 8.1704 EKtot = 6.3849 EPtot = 1.7855 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3773 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1628 EAMBER (non-restraint) = -0.3773 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 8.800 TEMP(K) = 1092.33 PRESS = 0.0 Etot = 8.3084 EKtot = 6.5120 EPtot = 1.7964 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3766 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1730 EAMBER (non-restraint) = -0.3766 ------------------------------------------------------------------------------ NSTEP = 8801 TIME(PS) = 8.801 TEMP(K) = 1102.11 PRESS = 0.0 Etot = 8.3776 EKtot = 6.5703 EPtot = 1.8073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3760 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1833 EAMBER (non-restraint) = -0.3760 ------------------------------------------------------------------------------ NSTEP = 8802 TIME(PS) = 8.802 TEMP(K) = 1112.71 PRESS = 0.0 Etot = 8.4519 EKtot = 6.6335 EPtot = 1.8184 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3753 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.1937 EAMBER (non-restraint) = -0.3753 ------------------------------------------------------------------------------ NSTEP = 8803 TIME(PS) = 8.803 TEMP(K) = 1094.73 PRESS = 0.0 Etot = 8.3557 EKtot = 6.5263 EPtot = 1.8293 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3747 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2040 EAMBER (non-restraint) = -0.3747 ------------------------------------------------------------------------------ NSTEP = 8804 TIME(PS) = 8.804 TEMP(K) = 1065.87 PRESS = 0.0 Etot = 8.1948 EKtot = 6.3543 EPtot = 1.8405 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3740 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2145 EAMBER (non-restraint) = -0.3740 ------------------------------------------------------------------------------ NSTEP = 8805 TIME(PS) = 8.805 TEMP(K) = 1037.07 PRESS = 0.0 Etot = 8.0342 EKtot = 6.1826 EPtot = 1.8516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3733 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2249 EAMBER (non-restraint) = -0.3733 ------------------------------------------------------------------------------ NSTEP = 8806 TIME(PS) = 8.806 TEMP(K) = 1025.03 PRESS = 0.0 Etot = 7.9734 EKtot = 6.1108 EPtot = 1.8626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2353 EAMBER (non-restraint) = -0.3726 ------------------------------------------------------------------------------ NSTEP = 8807 TIME(PS) = 8.807 TEMP(K) = 1022.88 PRESS = 0.0 Etot = 7.9718 EKtot = 6.0980 EPtot = 1.8738 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2458 EAMBER (non-restraint) = -0.3719 ------------------------------------------------------------------------------ NSTEP = 8808 TIME(PS) = 8.808 TEMP(K) = 1005.89 PRESS = 0.0 Etot = 7.8819 EKtot = 5.9967 EPtot = 1.8853 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3712 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2565 EAMBER (non-restraint) = -0.3712 ------------------------------------------------------------------------------ NSTEP = 8809 TIME(PS) = 8.809 TEMP(K) = 992.54 PRESS = 0.0 Etot = 7.8138 EKtot = 5.9171 EPtot = 1.8967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3705 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2672 EAMBER (non-restraint) = -0.3705 ------------------------------------------------------------------------------ NSTEP = 8810 TIME(PS) = 8.810 TEMP(K) = 999.04 PRESS = 0.0 Etot = 7.8639 EKtot = 5.9559 EPtot = 1.9081 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3697 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2778 EAMBER (non-restraint) = -0.3697 ------------------------------------------------------------------------------ NSTEP = 8811 TIME(PS) = 8.811 TEMP(K) = 991.55 PRESS = 0.0 Etot = 7.8308 EKtot = 5.9112 EPtot = 1.9196 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3690 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2886 EAMBER (non-restraint) = -0.3690 ------------------------------------------------------------------------------ NSTEP = 8812 TIME(PS) = 8.812 TEMP(K) = 965.43 PRESS = 0.0 Etot = 7.6864 EKtot = 5.7555 EPtot = 1.9309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3682 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.2991 EAMBER (non-restraint) = -0.3682 ------------------------------------------------------------------------------ NSTEP = 8813 TIME(PS) = 8.813 TEMP(K) = 946.16 PRESS = 0.0 Etot = 7.5829 EKtot = 5.6406 EPtot = 1.9423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3674 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3097 EAMBER (non-restraint) = -0.3674 ------------------------------------------------------------------------------ NSTEP = 8814 TIME(PS) = 8.814 TEMP(K) = 928.07 PRESS = 0.0 Etot = 7.4864 EKtot = 5.5328 EPtot = 1.9536 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3666 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3203 EAMBER (non-restraint) = -0.3666 ------------------------------------------------------------------------------ NSTEP = 8815 TIME(PS) = 8.815 TEMP(K) = 929.05 PRESS = 0.0 Etot = 7.5033 EKtot = 5.5386 EPtot = 1.9647 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3659 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3306 EAMBER (non-restraint) = -0.3659 ------------------------------------------------------------------------------ NSTEP = 8816 TIME(PS) = 8.816 TEMP(K) = 939.02 PRESS = 0.0 Etot = 7.5739 EKtot = 5.5980 EPtot = 1.9759 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3652 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3411 EAMBER (non-restraint) = -0.3652 ------------------------------------------------------------------------------ NSTEP = 8817 TIME(PS) = 8.817 TEMP(K) = 938.40 PRESS = 0.0 Etot = 7.5815 EKtot = 5.5943 EPtot = 1.9872 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3645 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3517 EAMBER (non-restraint) = -0.3645 ------------------------------------------------------------------------------ NSTEP = 8818 TIME(PS) = 8.818 TEMP(K) = 916.56 PRESS = 0.0 Etot = 7.4625 EKtot = 5.4641 EPtot = 1.9984 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3638 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3621 EAMBER (non-restraint) = -0.3638 ------------------------------------------------------------------------------ NSTEP = 8819 TIME(PS) = 8.819 TEMP(K) = 881.76 PRESS = 0.0 Etot = 7.2660 EKtot = 5.2567 EPtot = 2.0093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3631 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3724 EAMBER (non-restraint) = -0.3631 ------------------------------------------------------------------------------ NSTEP = 8820 TIME(PS) = 8.820 TEMP(K) = 871.86 PRESS = 0.0 Etot = 7.2177 EKtot = 5.1976 EPtot = 2.0201 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3624 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3825 EAMBER (non-restraint) = -0.3624 ------------------------------------------------------------------------------ NSTEP = 8821 TIME(PS) = 8.821 TEMP(K) = 882.17 PRESS = 0.0 Etot = 7.2901 EKtot = 5.2591 EPtot = 2.0310 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.3928 EAMBER (non-restraint) = -0.3618 ------------------------------------------------------------------------------ NSTEP = 8822 TIME(PS) = 8.822 TEMP(K) = 899.61 PRESS = 0.0 Etot = 7.4050 EKtot = 5.3631 EPtot = 2.0419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3611 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4031 EAMBER (non-restraint) = -0.3611 ------------------------------------------------------------------------------ NSTEP = 8823 TIME(PS) = 8.823 TEMP(K) = 922.83 PRESS = 0.0 Etot = 7.5545 EKtot = 5.5015 EPtot = 2.0530 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3605 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4135 EAMBER (non-restraint) = -0.3605 ------------------------------------------------------------------------------ NSTEP = 8824 TIME(PS) = 8.824 TEMP(K) = 912.28 PRESS = 0.0 Etot = 7.5029 EKtot = 5.4386 EPtot = 2.0642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3599 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4241 EAMBER (non-restraint) = -0.3599 ------------------------------------------------------------------------------ NSTEP = 8825 TIME(PS) = 8.825 TEMP(K) = 875.18 PRESS = 0.0 Etot = 7.2925 EKtot = 5.2175 EPtot = 2.0750 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3594 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4343 EAMBER (non-restraint) = -0.3594 ------------------------------------------------------------------------------ NSTEP = 8826 TIME(PS) = 8.826 TEMP(K) = 861.07 PRESS = 0.0 Etot = 7.2187 EKtot = 5.1333 EPtot = 2.0854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3589 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4443 EAMBER (non-restraint) = -0.3589 ------------------------------------------------------------------------------ NSTEP = 8827 TIME(PS) = 8.827 TEMP(K) = 870.65 PRESS = 0.0 Etot = 7.2862 EKtot = 5.1904 EPtot = 2.0958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3584 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4542 EAMBER (non-restraint) = -0.3584 ------------------------------------------------------------------------------ NSTEP = 8828 TIME(PS) = 8.828 TEMP(K) = 891.62 PRESS = 0.0 Etot = 7.4216 EKtot = 5.3154 EPtot = 2.1062 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3580 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4642 EAMBER (non-restraint) = -0.3580 ------------------------------------------------------------------------------ NSTEP = 8829 TIME(PS) = 8.829 TEMP(K) = 887.89 PRESS = 0.0 Etot = 7.4099 EKtot = 5.2932 EPtot = 2.1167 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3576 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4742 EAMBER (non-restraint) = -0.3576 ------------------------------------------------------------------------------ NSTEP = 8830 TIME(PS) = 8.830 TEMP(K) = 880.64 PRESS = 0.0 Etot = 7.3767 EKtot = 5.2500 EPtot = 2.1267 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3572 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4839 EAMBER (non-restraint) = -0.3572 ------------------------------------------------------------------------------ NSTEP = 8831 TIME(PS) = 8.831 TEMP(K) = 894.92 PRESS = 0.0 Etot = 7.4719 EKtot = 5.3352 EPtot = 2.1368 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3568 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.4936 EAMBER (non-restraint) = -0.3568 ------------------------------------------------------------------------------ NSTEP = 8832 TIME(PS) = 8.832 TEMP(K) = 892.94 PRESS = 0.0 Etot = 7.4704 EKtot = 5.3233 EPtot = 2.1471 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3564 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5035 EAMBER (non-restraint) = -0.3564 ------------------------------------------------------------------------------ NSTEP = 8833 TIME(PS) = 8.833 TEMP(K) = 885.37 PRESS = 0.0 Etot = 7.4355 EKtot = 5.2782 EPtot = 2.1572 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3561 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5133 EAMBER (non-restraint) = -0.3561 ------------------------------------------------------------------------------ NSTEP = 8834 TIME(PS) = 8.834 TEMP(K) = 889.47 PRESS = 0.0 Etot = 7.4698 EKtot = 5.3026 EPtot = 2.1672 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3557 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5230 EAMBER (non-restraint) = -0.3557 ------------------------------------------------------------------------------ NSTEP = 8835 TIME(PS) = 8.835 TEMP(K) = 893.68 PRESS = 0.0 Etot = 7.5050 EKtot = 5.3277 EPtot = 2.1773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3554 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5327 EAMBER (non-restraint) = -0.3554 ------------------------------------------------------------------------------ NSTEP = 8836 TIME(PS) = 8.836 TEMP(K) = 901.24 PRESS = 0.0 Etot = 7.5599 EKtot = 5.3728 EPtot = 2.1871 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3551 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5422 EAMBER (non-restraint) = -0.3551 ------------------------------------------------------------------------------ NSTEP = 8837 TIME(PS) = 8.837 TEMP(K) = 911.42 PRESS = 0.0 Etot = 7.6307 EKtot = 5.4335 EPtot = 2.1972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3547 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5519 EAMBER (non-restraint) = -0.3547 ------------------------------------------------------------------------------ NSTEP = 8838 TIME(PS) = 8.838 TEMP(K) = 902.85 PRESS = 0.0 Etot = 7.5896 EKtot = 5.3824 EPtot = 2.2072 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3544 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5616 EAMBER (non-restraint) = -0.3544 ------------------------------------------------------------------------------ NSTEP = 8839 TIME(PS) = 8.839 TEMP(K) = 897.67 PRESS = 0.0 Etot = 7.5687 EKtot = 5.3515 EPtot = 2.2172 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3541 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5712 EAMBER (non-restraint) = -0.3541 ------------------------------------------------------------------------------ NSTEP = 8840 TIME(PS) = 8.840 TEMP(K) = 904.98 PRESS = 0.0 Etot = 7.6222 EKtot = 5.3951 EPtot = 2.2271 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3537 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5808 EAMBER (non-restraint) = -0.3537 ------------------------------------------------------------------------------ NSTEP = 8841 TIME(PS) = 8.841 TEMP(K) = 910.02 PRESS = 0.0 Etot = 7.6622 EKtot = 5.4252 EPtot = 2.2370 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3534 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.5904 EAMBER (non-restraint) = -0.3534 ------------------------------------------------------------------------------ NSTEP = 8842 TIME(PS) = 8.842 TEMP(K) = 929.86 PRESS = 0.0 Etot = 7.7907 EKtot = 5.5435 EPtot = 2.2473 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3530 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6003 EAMBER (non-restraint) = -0.3530 ------------------------------------------------------------------------------ NSTEP = 8843 TIME(PS) = 8.843 TEMP(K) = 930.51 PRESS = 0.0 Etot = 7.8050 EKtot = 5.5473 EPtot = 2.2577 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3526 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6104 EAMBER (non-restraint) = -0.3526 ------------------------------------------------------------------------------ NSTEP = 8844 TIME(PS) = 8.844 TEMP(K) = 907.72 PRESS = 0.0 Etot = 7.6793 EKtot = 5.4115 EPtot = 2.2678 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3523 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6201 EAMBER (non-restraint) = -0.3523 ------------------------------------------------------------------------------ NSTEP = 8845 TIME(PS) = 8.845 TEMP(K) = 916.82 PRESS = 0.0 Etot = 7.7436 EKtot = 5.4657 EPtot = 2.2780 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3519 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6299 EAMBER (non-restraint) = -0.3519 ------------------------------------------------------------------------------ NSTEP = 8846 TIME(PS) = 8.846 TEMP(K) = 932.38 PRESS = 0.0 Etot = 7.8468 EKtot = 5.5584 EPtot = 2.2884 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3515 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6399 EAMBER (non-restraint) = -0.3515 ------------------------------------------------------------------------------ NSTEP = 8847 TIME(PS) = 8.847 TEMP(K) = 939.53 PRESS = 0.0 Etot = 7.9000 EKtot = 5.6011 EPtot = 2.2990 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3511 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6501 EAMBER (non-restraint) = -0.3511 ------------------------------------------------------------------------------ NSTEP = 8848 TIME(PS) = 8.848 TEMP(K) = 940.94 PRESS = 0.0 Etot = 7.9191 EKtot = 5.6095 EPtot = 2.3096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3507 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6603 EAMBER (non-restraint) = -0.3507 ------------------------------------------------------------------------------ NSTEP = 8849 TIME(PS) = 8.849 TEMP(K) = 927.19 PRESS = 0.0 Etot = 7.8479 EKtot = 5.5275 EPtot = 2.3203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3503 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6706 EAMBER (non-restraint) = -0.3503 ------------------------------------------------------------------------------ NSTEP = 8850 TIME(PS) = 8.850 TEMP(K) = 920.53 PRESS = 0.0 Etot = 7.8187 EKtot = 5.4878 EPtot = 2.3309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3499 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6808 EAMBER (non-restraint) = -0.3499 ------------------------------------------------------------------------------ NSTEP = 8851 TIME(PS) = 8.851 TEMP(K) = 920.67 PRESS = 0.0 Etot = 7.8302 EKtot = 5.4886 EPtot = 2.3415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3495 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.6910 EAMBER (non-restraint) = -0.3495 ------------------------------------------------------------------------------ NSTEP = 8852 TIME(PS) = 8.852 TEMP(K) = 926.35 PRESS = 0.0 Etot = 7.8746 EKtot = 5.5225 EPtot = 2.3521 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7011 EAMBER (non-restraint) = -0.3491 ------------------------------------------------------------------------------ NSTEP = 8853 TIME(PS) = 8.853 TEMP(K) = 936.37 PRESS = 0.0 Etot = 7.9451 EKtot = 5.5822 EPtot = 2.3629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7115 EAMBER (non-restraint) = -0.3486 ------------------------------------------------------------------------------ NSTEP = 8854 TIME(PS) = 8.854 TEMP(K) = 938.51 PRESS = 0.0 Etot = 7.9685 EKtot = 5.5950 EPtot = 2.3735 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3482 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7217 EAMBER (non-restraint) = -0.3482 ------------------------------------------------------------------------------ NSTEP = 8855 TIME(PS) = 8.855 TEMP(K) = 948.13 PRESS = 0.0 Etot = 8.0366 EKtot = 5.6524 EPtot = 2.3842 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3477 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7319 EAMBER (non-restraint) = -0.3477 ------------------------------------------------------------------------------ NSTEP = 8856 TIME(PS) = 8.856 TEMP(K) = 959.48 PRESS = 0.0 Etot = 8.1148 EKtot = 5.7200 EPtot = 2.3948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3473 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7421 EAMBER (non-restraint) = -0.3473 ------------------------------------------------------------------------------ NSTEP = 8857 TIME(PS) = 8.857 TEMP(K) = 980.04 PRESS = 0.0 Etot = 8.2481 EKtot = 5.8426 EPtot = 2.4055 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7524 EAMBER (non-restraint) = -0.3469 ------------------------------------------------------------------------------ NSTEP = 8858 TIME(PS) = 8.858 TEMP(K) = 1012.06 PRESS = 0.0 Etot = 8.4497 EKtot = 6.0335 EPtot = 2.4163 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3465 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7627 EAMBER (non-restraint) = -0.3465 ------------------------------------------------------------------------------ NSTEP = 8859 TIME(PS) = 8.859 TEMP(K) = 1021.51 PRESS = 0.0 Etot = 8.5170 EKtot = 6.0898 EPtot = 2.4272 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3460 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7733 EAMBER (non-restraint) = -0.3460 ------------------------------------------------------------------------------ NSTEP = 8860 TIME(PS) = 8.860 TEMP(K) = 1006.27 PRESS = 0.0 Etot = 8.4371 EKtot = 5.9990 EPtot = 2.4382 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3456 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7838 EAMBER (non-restraint) = -0.3456 ------------------------------------------------------------------------------ NSTEP = 8861 TIME(PS) = 8.861 TEMP(K) = 992.64 PRESS = 0.0 Etot = 8.3668 EKtot = 5.9177 EPtot = 2.4491 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.7943 EAMBER (non-restraint) = -0.3452 ------------------------------------------------------------------------------ NSTEP = 8862 TIME(PS) = 8.862 TEMP(K) = 956.96 PRESS = 0.0 Etot = 8.1648 EKtot = 5.7050 EPtot = 2.4599 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3449 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8047 EAMBER (non-restraint) = -0.3449 ------------------------------------------------------------------------------ NSTEP = 8863 TIME(PS) = 8.863 TEMP(K) = 928.41 PRESS = 0.0 Etot = 8.0050 EKtot = 5.5348 EPtot = 2.4702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3445 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8147 EAMBER (non-restraint) = -0.3445 ------------------------------------------------------------------------------ NSTEP = 8864 TIME(PS) = 8.864 TEMP(K) = 916.96 PRESS = 0.0 Etot = 7.9471 EKtot = 5.4665 EPtot = 2.4806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3442 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8248 EAMBER (non-restraint) = -0.3442 ------------------------------------------------------------------------------ NSTEP = 8865 TIME(PS) = 8.865 TEMP(K) = 932.13 PRESS = 0.0 Etot = 8.0480 EKtot = 5.5570 EPtot = 2.4910 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3438 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8348 EAMBER (non-restraint) = -0.3438 ------------------------------------------------------------------------------ NSTEP = 8866 TIME(PS) = 8.866 TEMP(K) = 944.44 PRESS = 0.0 Etot = 8.1323 EKtot = 5.6304 EPtot = 2.5019 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3433 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8453 EAMBER (non-restraint) = -0.3433 ------------------------------------------------------------------------------ NSTEP = 8867 TIME(PS) = 8.867 TEMP(K) = 913.85 PRESS = 0.0 Etot = 7.9606 EKtot = 5.4480 EPtot = 2.5126 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3429 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8555 EAMBER (non-restraint) = -0.3429 ------------------------------------------------------------------------------ NSTEP = 8868 TIME(PS) = 8.868 TEMP(K) = 890.73 PRESS = 0.0 Etot = 7.8333 EKtot = 5.3102 EPtot = 2.5231 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3426 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8657 EAMBER (non-restraint) = -0.3426 ------------------------------------------------------------------------------ NSTEP = 8869 TIME(PS) = 8.869 TEMP(K) = 873.21 PRESS = 0.0 Etot = 7.7392 EKtot = 5.2057 EPtot = 2.5335 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8757 EAMBER (non-restraint) = -0.3422 ------------------------------------------------------------------------------ NSTEP = 8870 TIME(PS) = 8.870 TEMP(K) = 854.83 PRESS = 0.0 Etot = 7.6400 EKtot = 5.0961 EPtot = 2.5439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3418 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8857 EAMBER (non-restraint) = -0.3418 ------------------------------------------------------------------------------ NSTEP = 8871 TIME(PS) = 8.871 TEMP(K) = 835.59 PRESS = 0.0 Etot = 7.5355 EKtot = 4.9814 EPtot = 2.5541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3414 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.8955 EAMBER (non-restraint) = -0.3414 ------------------------------------------------------------------------------ NSTEP = 8872 TIME(PS) = 8.872 TEMP(K) = 813.08 PRESS = 0.0 Etot = 7.4114 EKtot = 4.8472 EPtot = 2.5642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3410 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9053 EAMBER (non-restraint) = -0.3410 ------------------------------------------------------------------------------ NSTEP = 8873 TIME(PS) = 8.873 TEMP(K) = 792.50 PRESS = 0.0 Etot = 7.2988 EKtot = 4.7245 EPtot = 2.5742 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9149 EAMBER (non-restraint) = -0.3406 ------------------------------------------------------------------------------ NSTEP = 8874 TIME(PS) = 8.874 TEMP(K) = 808.62 PRESS = 0.0 Etot = 7.4046 EKtot = 4.8206 EPtot = 2.5840 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9243 EAMBER (non-restraint) = -0.3403 ------------------------------------------------------------------------------ NSTEP = 8875 TIME(PS) = 8.875 TEMP(K) = 823.36 PRESS = 0.0 Etot = 7.5027 EKtot = 4.9085 EPtot = 2.5942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9340 EAMBER (non-restraint) = -0.3399 ------------------------------------------------------------------------------ NSTEP = 8876 TIME(PS) = 8.876 TEMP(K) = 814.46 PRESS = 0.0 Etot = 7.4596 EKtot = 4.8554 EPtot = 2.6042 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3395 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9436 EAMBER (non-restraint) = -0.3395 ------------------------------------------------------------------------------ NSTEP = 8877 TIME(PS) = 8.877 TEMP(K) = 811.83 PRESS = 0.0 Etot = 7.4541 EKtot = 4.8398 EPtot = 2.6143 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9534 EAMBER (non-restraint) = -0.3391 ------------------------------------------------------------------------------ NSTEP = 8878 TIME(PS) = 8.878 TEMP(K) = 811.62 PRESS = 0.0 Etot = 7.4630 EKtot = 4.8386 EPtot = 2.6245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3387 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9632 EAMBER (non-restraint) = -0.3387 ------------------------------------------------------------------------------ NSTEP = 8879 TIME(PS) = 8.879 TEMP(K) = 825.49 PRESS = 0.0 Etot = 7.5560 EKtot = 4.9212 EPtot = 2.6348 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3384 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9732 EAMBER (non-restraint) = -0.3384 ------------------------------------------------------------------------------ NSTEP = 8880 TIME(PS) = 8.880 TEMP(K) = 833.73 PRESS = 0.0 Etot = 7.6157 EKtot = 4.9703 EPtot = 2.6454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3380 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9834 EAMBER (non-restraint) = -0.3380 ------------------------------------------------------------------------------ NSTEP = 8881 TIME(PS) = 8.881 TEMP(K) = 842.83 PRESS = 0.0 Etot = 7.6803 EKtot = 5.0246 EPtot = 2.6557 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3376 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 2.9933 EAMBER (non-restraint) = -0.3376 ------------------------------------------------------------------------------ NSTEP = 8882 TIME(PS) = 8.882 TEMP(K) = 877.66 PRESS = 0.0 Etot = 7.8986 EKtot = 5.2322 EPtot = 2.6664 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0036 EAMBER (non-restraint) = -0.3371 ------------------------------------------------------------------------------ NSTEP = 8883 TIME(PS) = 8.883 TEMP(K) = 913.78 PRESS = 0.0 Etot = 8.1249 EKtot = 5.4475 EPtot = 2.6773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0140 EAMBER (non-restraint) = -0.3367 ------------------------------------------------------------------------------ NSTEP = 8884 TIME(PS) = 8.884 TEMP(K) = 914.39 PRESS = 0.0 Etot = 8.1396 EKtot = 5.4512 EPtot = 2.6883 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0246 EAMBER (non-restraint) = -0.3362 ------------------------------------------------------------------------------ NSTEP = 8885 TIME(PS) = 8.885 TEMP(K) = 897.95 PRESS = 0.0 Etot = 8.0524 EKtot = 5.3532 EPtot = 2.6993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0350 EAMBER (non-restraint) = -0.3358 ------------------------------------------------------------------------------ NSTEP = 8886 TIME(PS) = 8.886 TEMP(K) = 919.11 PRESS = 0.0 Etot = 8.1896 EKtot = 5.4793 EPtot = 2.7102 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0456 EAMBER (non-restraint) = -0.3353 ------------------------------------------------------------------------------ NSTEP = 8887 TIME(PS) = 8.887 TEMP(K) = 954.01 PRESS = 0.0 Etot = 8.4090 EKtot = 5.6874 EPtot = 2.7216 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0565 EAMBER (non-restraint) = -0.3349 ------------------------------------------------------------------------------ NSTEP = 8888 TIME(PS) = 8.888 TEMP(K) = 969.06 PRESS = 0.0 Etot = 8.5101 EKtot = 5.7771 EPtot = 2.7330 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0674 EAMBER (non-restraint) = -0.3344 ------------------------------------------------------------------------------ NSTEP = 8889 TIME(PS) = 8.889 TEMP(K) = 975.78 PRESS = 0.0 Etot = 8.5617 EKtot = 5.8172 EPtot = 2.7445 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0784 EAMBER (non-restraint) = -0.3340 ------------------------------------------------------------------------------ NSTEP = 8890 TIME(PS) = 8.890 TEMP(K) = 977.80 PRESS = 0.0 Etot = 8.5852 EKtot = 5.8292 EPtot = 2.7560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3335 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.0895 EAMBER (non-restraint) = -0.3335 ------------------------------------------------------------------------------ NSTEP = 8891 TIME(PS) = 8.891 TEMP(K) = 989.59 PRESS = 0.0 Etot = 8.6672 EKtot = 5.8995 EPtot = 2.7677 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3330 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1007 EAMBER (non-restraint) = -0.3330 ------------------------------------------------------------------------------ NSTEP = 8892 TIME(PS) = 8.892 TEMP(K) = 1001.15 PRESS = 0.0 Etot = 8.7481 EKtot = 5.9684 EPtot = 2.7797 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3325 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1122 EAMBER (non-restraint) = -0.3325 ------------------------------------------------------------------------------ NSTEP = 8893 TIME(PS) = 8.893 TEMP(K) = 997.82 PRESS = 0.0 Etot = 8.7402 EKtot = 5.9486 EPtot = 2.7916 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3320 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1236 EAMBER (non-restraint) = -0.3320 ------------------------------------------------------------------------------ NSTEP = 8894 TIME(PS) = 8.894 TEMP(K) = 997.39 PRESS = 0.0 Etot = 8.7494 EKtot = 5.9460 EPtot = 2.8034 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1349 EAMBER (non-restraint) = -0.3316 ------------------------------------------------------------------------------ NSTEP = 8895 TIME(PS) = 8.895 TEMP(K) = 974.21 PRESS = 0.0 Etot = 8.6230 EKtot = 5.8078 EPtot = 2.8152 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3311 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1462 EAMBER (non-restraint) = -0.3311 ------------------------------------------------------------------------------ NSTEP = 8896 TIME(PS) = 8.896 TEMP(K) = 918.81 PRESS = 0.0 Etot = 8.3043 EKtot = 5.4775 EPtot = 2.8268 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3306 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1573 EAMBER (non-restraint) = -0.3306 ------------------------------------------------------------------------------ NSTEP = 8897 TIME(PS) = 8.897 TEMP(K) = 904.60 PRESS = 0.0 Etot = 8.2309 EKtot = 5.3928 EPtot = 2.8381 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3301 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1682 EAMBER (non-restraint) = -0.3301 ------------------------------------------------------------------------------ NSTEP = 8898 TIME(PS) = 8.898 TEMP(K) = 909.18 PRESS = 0.0 Etot = 8.2700 EKtot = 5.4202 EPtot = 2.8499 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1794 EAMBER (non-restraint) = -0.3296 ------------------------------------------------------------------------------ NSTEP = 8899 TIME(PS) = 8.899 TEMP(K) = 895.14 PRESS = 0.0 Etot = 8.1977 EKtot = 5.3365 EPtot = 2.8613 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.1904 EAMBER (non-restraint) = -0.3291 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 8.900 TEMP(K) = 903.53 PRESS = 0.0 Etot = 8.2590 EKtot = 5.3865 EPtot = 2.8725 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2011 EAMBER (non-restraint) = -0.3286 ------------------------------------------------------------------------------ NSTEP = 8901 TIME(PS) = 8.901 TEMP(K) = 899.66 PRESS = 0.0 Etot = 8.2470 EKtot = 5.3634 EPtot = 2.8837 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2118 EAMBER (non-restraint) = -0.3282 ------------------------------------------------------------------------------ NSTEP = 8902 TIME(PS) = 8.902 TEMP(K) = 888.56 PRESS = 0.0 Etot = 8.1918 EKtot = 5.2972 EPtot = 2.8946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2223 EAMBER (non-restraint) = -0.3278 ------------------------------------------------------------------------------ NSTEP = 8903 TIME(PS) = 8.903 TEMP(K) = 890.06 PRESS = 0.0 Etot = 8.2116 EKtot = 5.3062 EPtot = 2.9054 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3273 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2328 EAMBER (non-restraint) = -0.3273 ------------------------------------------------------------------------------ NSTEP = 8904 TIME(PS) = 8.904 TEMP(K) = 876.51 PRESS = 0.0 Etot = 8.1419 EKtot = 5.2254 EPtot = 2.9165 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2434 EAMBER (non-restraint) = -0.3269 ------------------------------------------------------------------------------ NSTEP = 8905 TIME(PS) = 8.905 TEMP(K) = 864.06 PRESS = 0.0 Etot = 8.0786 EKtot = 5.1512 EPtot = 2.9274 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3265 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2539 EAMBER (non-restraint) = -0.3265 ------------------------------------------------------------------------------ NSTEP = 8906 TIME(PS) = 8.906 TEMP(K) = 863.59 PRESS = 0.0 Etot = 8.0865 EKtot = 5.1484 EPtot = 2.9382 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3261 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2643 EAMBER (non-restraint) = -0.3261 ------------------------------------------------------------------------------ NSTEP = 8907 TIME(PS) = 8.907 TEMP(K) = 853.98 PRESS = 0.0 Etot = 8.0402 EKtot = 5.0910 EPtot = 2.9492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2748 EAMBER (non-restraint) = -0.3257 ------------------------------------------------------------------------------ NSTEP = 8908 TIME(PS) = 8.908 TEMP(K) = 842.20 PRESS = 0.0 Etot = 7.9809 EKtot = 5.0209 EPtot = 2.9601 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3252 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2853 EAMBER (non-restraint) = -0.3252 ------------------------------------------------------------------------------ NSTEP = 8909 TIME(PS) = 8.909 TEMP(K) = 870.49 PRESS = 0.0 Etot = 8.1607 EKtot = 5.1895 EPtot = 2.9712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.2959 EAMBER (non-restraint) = -0.3247 ------------------------------------------------------------------------------ NSTEP = 8910 TIME(PS) = 8.910 TEMP(K) = 909.37 PRESS = 0.0 Etot = 8.4041 EKtot = 5.4213 EPtot = 2.9829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3242 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3070 EAMBER (non-restraint) = -0.3242 ------------------------------------------------------------------------------ NSTEP = 8911 TIME(PS) = 8.911 TEMP(K) = 924.73 PRESS = 0.0 Etot = 8.5075 EKtot = 5.5129 EPtot = 2.9947 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3183 EAMBER (non-restraint) = -0.3236 ------------------------------------------------------------------------------ NSTEP = 8912 TIME(PS) = 8.912 TEMP(K) = 944.42 PRESS = 0.0 Etot = 8.6369 EKtot = 5.6302 EPtot = 3.0067 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3297 EAMBER (non-restraint) = -0.3231 ------------------------------------------------------------------------------ NSTEP = 8913 TIME(PS) = 8.913 TEMP(K) = 944.62 PRESS = 0.0 Etot = 8.6504 EKtot = 5.6314 EPtot = 3.0190 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3414 EAMBER (non-restraint) = -0.3225 ------------------------------------------------------------------------------ NSTEP = 8914 TIME(PS) = 8.914 TEMP(K) = 960.66 PRESS = 0.0 Etot = 8.7582 EKtot = 5.7271 EPtot = 3.0312 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3530 EAMBER (non-restraint) = -0.3219 ------------------------------------------------------------------------------ NSTEP = 8915 TIME(PS) = 8.915 TEMP(K) = 1007.22 PRESS = 0.0 Etot = 9.0483 EKtot = 6.0046 EPtot = 3.0437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3212 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3650 EAMBER (non-restraint) = -0.3212 ------------------------------------------------------------------------------ NSTEP = 8916 TIME(PS) = 8.916 TEMP(K) = 1021.70 PRESS = 0.0 Etot = 9.1474 EKtot = 6.0909 EPtot = 3.0565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3206 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3771 EAMBER (non-restraint) = -0.3206 ------------------------------------------------------------------------------ NSTEP = 8917 TIME(PS) = 8.917 TEMP(K) = 1051.99 PRESS = 0.0 Etot = 9.3406 EKtot = 6.2715 EPtot = 3.0690 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3200 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.3891 EAMBER (non-restraint) = -0.3200 ------------------------------------------------------------------------------ NSTEP = 8918 TIME(PS) = 8.918 TEMP(K) = 1086.78 PRESS = 0.0 Etot = 9.5610 EKtot = 6.4789 EPtot = 3.0820 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3195 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4015 EAMBER (non-restraint) = -0.3195 ------------------------------------------------------------------------------ NSTEP = 8919 TIME(PS) = 8.919 TEMP(K) = 1071.46 PRESS = 0.0 Etot = 9.4829 EKtot = 6.3876 EPtot = 3.0953 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3189 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4142 EAMBER (non-restraint) = -0.3189 ------------------------------------------------------------------------------ NSTEP = 8920 TIME(PS) = 8.920 TEMP(K) = 1070.86 PRESS = 0.0 Etot = 9.4923 EKtot = 6.3840 EPtot = 3.1083 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3183 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4266 EAMBER (non-restraint) = -0.3183 ------------------------------------------------------------------------------ NSTEP = 8921 TIME(PS) = 8.921 TEMP(K) = 1054.55 PRESS = 0.0 Etot = 9.4081 EKtot = 6.2868 EPtot = 3.1213 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3178 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4391 EAMBER (non-restraint) = -0.3178 ------------------------------------------------------------------------------ NSTEP = 8922 TIME(PS) = 8.922 TEMP(K) = 1012.18 PRESS = 0.0 Etot = 9.1682 EKtot = 6.0342 EPtot = 3.1340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3172 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4512 EAMBER (non-restraint) = -0.3172 ------------------------------------------------------------------------------ NSTEP = 8923 TIME(PS) = 8.923 TEMP(K) = 1004.20 PRESS = 0.0 Etot = 9.1330 EKtot = 5.9866 EPtot = 3.1463 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3167 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4630 EAMBER (non-restraint) = -0.3167 ------------------------------------------------------------------------------ NSTEP = 8924 TIME(PS) = 8.924 TEMP(K) = 1013.41 PRESS = 0.0 Etot = 9.2004 EKtot = 6.0415 EPtot = 3.1589 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4750 EAMBER (non-restraint) = -0.3161 ------------------------------------------------------------------------------ NSTEP = 8925 TIME(PS) = 8.925 TEMP(K) = 1012.22 PRESS = 0.0 Etot = 9.2059 EKtot = 6.0344 EPtot = 3.1715 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3155 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4870 EAMBER (non-restraint) = -0.3155 ------------------------------------------------------------------------------ NSTEP = 8926 TIME(PS) = 8.926 TEMP(K) = 1018.24 PRESS = 0.0 Etot = 9.2541 EKtot = 6.0703 EPtot = 3.1837 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3150 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.4987 EAMBER (non-restraint) = -0.3150 ------------------------------------------------------------------------------ NSTEP = 8927 TIME(PS) = 8.927 TEMP(K) = 1006.53 PRESS = 0.0 Etot = 9.1965 EKtot = 6.0005 EPtot = 3.1960 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3144 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5105 EAMBER (non-restraint) = -0.3144 ------------------------------------------------------------------------------ NSTEP = 8928 TIME(PS) = 8.928 TEMP(K) = 973.30 PRESS = 0.0 Etot = 9.0106 EKtot = 5.8024 EPtot = 3.2081 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3139 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5220 EAMBER (non-restraint) = -0.3139 ------------------------------------------------------------------------------ NSTEP = 8929 TIME(PS) = 8.929 TEMP(K) = 946.25 PRESS = 0.0 Etot = 8.8612 EKtot = 5.6411 EPtot = 3.2200 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3133 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5334 EAMBER (non-restraint) = -0.3133 ------------------------------------------------------------------------------ NSTEP = 8930 TIME(PS) = 8.930 TEMP(K) = 941.61 PRESS = 0.0 Etot = 8.8452 EKtot = 5.6135 EPtot = 3.2317 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3128 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5445 EAMBER (non-restraint) = -0.3128 ------------------------------------------------------------------------------ NSTEP = 8931 TIME(PS) = 8.931 TEMP(K) = 940.88 PRESS = 0.0 Etot = 8.8526 EKtot = 5.6091 EPtot = 3.2435 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3123 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5557 EAMBER (non-restraint) = -0.3123 ------------------------------------------------------------------------------ NSTEP = 8932 TIME(PS) = 8.932 TEMP(K) = 909.89 PRESS = 0.0 Etot = 8.6794 EKtot = 5.4244 EPtot = 3.2550 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3118 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5668 EAMBER (non-restraint) = -0.3118 ------------------------------------------------------------------------------ NSTEP = 8933 TIME(PS) = 8.933 TEMP(K) = 906.05 PRESS = 0.0 Etot = 8.6677 EKtot = 5.4015 EPtot = 3.2662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3113 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5775 EAMBER (non-restraint) = -0.3113 ------------------------------------------------------------------------------ NSTEP = 8934 TIME(PS) = 8.934 TEMP(K) = 927.15 PRESS = 0.0 Etot = 8.8048 EKtot = 5.5273 EPtot = 3.2775 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3108 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5883 EAMBER (non-restraint) = -0.3108 ------------------------------------------------------------------------------ NSTEP = 8935 TIME(PS) = 8.935 TEMP(K) = 932.05 PRESS = 0.0 Etot = 8.8455 EKtot = 5.5565 EPtot = 3.2890 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3103 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.5993 EAMBER (non-restraint) = -0.3103 ------------------------------------------------------------------------------ NSTEP = 8936 TIME(PS) = 8.936 TEMP(K) = 911.22 PRESS = 0.0 Etot = 8.7329 EKtot = 5.4323 EPtot = 3.3006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3098 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6104 EAMBER (non-restraint) = -0.3098 ------------------------------------------------------------------------------ NSTEP = 8937 TIME(PS) = 8.937 TEMP(K) = 902.84 PRESS = 0.0 Etot = 8.6946 EKtot = 5.3823 EPtot = 3.3122 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3093 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6215 EAMBER (non-restraint) = -0.3093 ------------------------------------------------------------------------------ NSTEP = 8938 TIME(PS) = 8.938 TEMP(K) = 926.60 PRESS = 0.0 Etot = 8.8478 EKtot = 5.5240 EPtot = 3.3238 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6326 EAMBER (non-restraint) = -0.3088 ------------------------------------------------------------------------------ NSTEP = 8939 TIME(PS) = 8.939 TEMP(K) = 946.17 PRESS = 0.0 Etot = 8.9762 EKtot = 5.6406 EPtot = 3.3356 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6439 EAMBER (non-restraint) = -0.3083 ------------------------------------------------------------------------------ NSTEP = 8940 TIME(PS) = 8.940 TEMP(K) = 964.02 PRESS = 0.0 Etot = 9.0946 EKtot = 5.7471 EPtot = 3.3475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6552 EAMBER (non-restraint) = -0.3077 ------------------------------------------------------------------------------ NSTEP = 8941 TIME(PS) = 8.941 TEMP(K) = 971.22 PRESS = 0.0 Etot = 9.1498 EKtot = 5.7900 EPtot = 3.3598 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3072 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6670 EAMBER (non-restraint) = -0.3072 ------------------------------------------------------------------------------ NSTEP = 8942 TIME(PS) = 8.942 TEMP(K) = 950.85 PRESS = 0.0 Etot = 9.0406 EKtot = 5.6686 EPtot = 3.3721 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6787 EAMBER (non-restraint) = -0.3067 ------------------------------------------------------------------------------ NSTEP = 8943 TIME(PS) = 8.943 TEMP(K) = 946.60 PRESS = 0.0 Etot = 9.0273 EKtot = 5.6432 EPtot = 3.3841 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.6902 EAMBER (non-restraint) = -0.3061 ------------------------------------------------------------------------------ NSTEP = 8944 TIME(PS) = 8.944 TEMP(K) = 965.85 PRESS = 0.0 Etot = 9.1542 EKtot = 5.7580 EPtot = 3.3963 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3055 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7018 EAMBER (non-restraint) = -0.3055 ------------------------------------------------------------------------------ NSTEP = 8945 TIME(PS) = 8.945 TEMP(K) = 968.43 PRESS = 0.0 Etot = 9.1819 EKtot = 5.7734 EPtot = 3.4085 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3050 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7135 EAMBER (non-restraint) = -0.3050 ------------------------------------------------------------------------------ NSTEP = 8946 TIME(PS) = 8.946 TEMP(K) = 954.59 PRESS = 0.0 Etot = 9.1115 EKtot = 5.6909 EPtot = 3.4206 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3044 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7250 EAMBER (non-restraint) = -0.3044 ------------------------------------------------------------------------------ NSTEP = 8947 TIME(PS) = 8.947 TEMP(K) = 961.90 PRESS = 0.0 Etot = 9.1668 EKtot = 5.7344 EPtot = 3.4323 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3039 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7363 EAMBER (non-restraint) = -0.3039 ------------------------------------------------------------------------------ NSTEP = 8948 TIME(PS) = 8.948 TEMP(K) = 955.00 PRESS = 0.0 Etot = 9.1376 EKtot = 5.6933 EPtot = 3.4443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3034 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7477 EAMBER (non-restraint) = -0.3034 ------------------------------------------------------------------------------ NSTEP = 8949 TIME(PS) = 8.949 TEMP(K) = 899.12 PRESS = 0.0 Etot = 8.8163 EKtot = 5.3602 EPtot = 3.4561 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3029 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7591 EAMBER (non-restraint) = -0.3029 ------------------------------------------------------------------------------ NSTEP = 8950 TIME(PS) = 8.950 TEMP(K) = 863.87 PRESS = 0.0 Etot = 8.6179 EKtot = 5.1500 EPtot = 3.4679 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3024 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7703 EAMBER (non-restraint) = -0.3024 ------------------------------------------------------------------------------ NSTEP = 8951 TIME(PS) = 8.951 TEMP(K) = 856.56 PRESS = 0.0 Etot = 8.5861 EKtot = 5.1064 EPtot = 3.4797 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3019 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7816 EAMBER (non-restraint) = -0.3019 ------------------------------------------------------------------------------ NSTEP = 8952 TIME(PS) = 8.952 TEMP(K) = 838.25 PRESS = 0.0 Etot = 8.4888 EKtot = 4.9973 EPtot = 3.4915 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3013 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.7928 EAMBER (non-restraint) = -0.3013 ------------------------------------------------------------------------------ NSTEP = 8953 TIME(PS) = 8.953 TEMP(K) = 819.91 PRESS = 0.0 Etot = 8.3908 EKtot = 4.8879 EPtot = 3.5029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3008 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8037 EAMBER (non-restraint) = -0.3008 ------------------------------------------------------------------------------ NSTEP = 8954 TIME(PS) = 8.954 TEMP(K) = 832.44 PRESS = 0.0 Etot = 8.4769 EKtot = 4.9627 EPtot = 3.5142 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3003 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8145 EAMBER (non-restraint) = -0.3003 ------------------------------------------------------------------------------ NSTEP = 8955 TIME(PS) = 8.955 TEMP(K) = 830.25 PRESS = 0.0 Etot = 8.4753 EKtot = 4.9496 EPtot = 3.5257 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8254 EAMBER (non-restraint) = -0.2998 ------------------------------------------------------------------------------ NSTEP = 8956 TIME(PS) = 8.956 TEMP(K) = 804.29 PRESS = 0.0 Etot = 8.3316 EKtot = 4.7949 EPtot = 3.5367 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8360 EAMBER (non-restraint) = -0.2993 ------------------------------------------------------------------------------ NSTEP = 8957 TIME(PS) = 8.957 TEMP(K) = 805.46 PRESS = 0.0 Etot = 8.3492 EKtot = 4.8018 EPtot = 3.5475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2988 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8463 EAMBER (non-restraint) = -0.2988 ------------------------------------------------------------------------------ NSTEP = 8958 TIME(PS) = 8.958 TEMP(K) = 796.26 PRESS = 0.0 Etot = 8.3051 EKtot = 4.7470 EPtot = 3.5582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2984 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8565 EAMBER (non-restraint) = -0.2984 ------------------------------------------------------------------------------ NSTEP = 8959 TIME(PS) = 8.959 TEMP(K) = 774.64 PRESS = 0.0 Etot = 8.1868 EKtot = 4.6181 EPtot = 3.5687 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8666 EAMBER (non-restraint) = -0.2979 ------------------------------------------------------------------------------ NSTEP = 8960 TIME(PS) = 8.960 TEMP(K) = 777.69 PRESS = 0.0 Etot = 8.2154 EKtot = 4.6362 EPtot = 3.5792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2975 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8766 EAMBER (non-restraint) = -0.2975 ------------------------------------------------------------------------------ NSTEP = 8961 TIME(PS) = 8.961 TEMP(K) = 774.83 PRESS = 0.0 Etot = 8.2091 EKtot = 4.6192 EPtot = 3.5898 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2970 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8868 EAMBER (non-restraint) = -0.2970 ------------------------------------------------------------------------------ NSTEP = 8962 TIME(PS) = 8.962 TEMP(K) = 752.91 PRESS = 0.0 Etot = 8.0884 EKtot = 4.4885 EPtot = 3.5998 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2966 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.8964 EAMBER (non-restraint) = -0.2966 ------------------------------------------------------------------------------ NSTEP = 8963 TIME(PS) = 8.963 TEMP(K) = 741.76 PRESS = 0.0 Etot = 8.0317 EKtot = 4.4220 EPtot = 3.6096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2962 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9058 EAMBER (non-restraint) = -0.2962 ------------------------------------------------------------------------------ NSTEP = 8964 TIME(PS) = 8.964 TEMP(K) = 743.99 PRESS = 0.0 Etot = 8.0546 EKtot = 4.4354 EPtot = 3.6192 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2958 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9150 EAMBER (non-restraint) = -0.2958 ------------------------------------------------------------------------------ NSTEP = 8965 TIME(PS) = 8.965 TEMP(K) = 742.22 PRESS = 0.0 Etot = 8.0535 EKtot = 4.4248 EPtot = 3.6287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2954 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9242 EAMBER (non-restraint) = -0.2954 ------------------------------------------------------------------------------ NSTEP = 8966 TIME(PS) = 8.966 TEMP(K) = 730.42 PRESS = 0.0 Etot = 7.9925 EKtot = 4.3545 EPtot = 3.6380 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2951 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9331 EAMBER (non-restraint) = -0.2951 ------------------------------------------------------------------------------ NSTEP = 8967 TIME(PS) = 8.967 TEMP(K) = 723.85 PRESS = 0.0 Etot = 7.9626 EKtot = 4.3153 EPtot = 3.6473 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2947 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9421 EAMBER (non-restraint) = -0.2947 ------------------------------------------------------------------------------ NSTEP = 8968 TIME(PS) = 8.968 TEMP(K) = 729.00 PRESS = 0.0 Etot = 8.0028 EKtot = 4.3460 EPtot = 3.6569 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2943 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9512 EAMBER (non-restraint) = -0.2943 ------------------------------------------------------------------------------ NSTEP = 8969 TIME(PS) = 8.969 TEMP(K) = 742.31 PRESS = 0.0 Etot = 8.0922 EKtot = 4.4254 EPtot = 3.6669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2939 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9608 EAMBER (non-restraint) = -0.2939 ------------------------------------------------------------------------------ NSTEP = 8970 TIME(PS) = 8.970 TEMP(K) = 758.75 PRESS = 0.0 Etot = 8.2004 EKtot = 4.5234 EPtot = 3.6770 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2935 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9705 EAMBER (non-restraint) = -0.2935 ------------------------------------------------------------------------------ NSTEP = 8971 TIME(PS) = 8.971 TEMP(K) = 771.77 PRESS = 0.0 Etot = 8.2880 EKtot = 4.6010 EPtot = 3.6871 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9802 EAMBER (non-restraint) = -0.2931 ------------------------------------------------------------------------------ NSTEP = 8972 TIME(PS) = 8.972 TEMP(K) = 778.16 PRESS = 0.0 Etot = 8.3363 EKtot = 4.6391 EPtot = 3.6973 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2927 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9899 EAMBER (non-restraint) = -0.2927 ------------------------------------------------------------------------------ NSTEP = 8973 TIME(PS) = 8.973 TEMP(K) = 775.64 PRESS = 0.0 Etot = 8.3314 EKtot = 4.6241 EPtot = 3.7074 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2923 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 3.9996 EAMBER (non-restraint) = -0.2923 ------------------------------------------------------------------------------ NSTEP = 8974 TIME(PS) = 8.974 TEMP(K) = 767.14 PRESS = 0.0 Etot = 8.2907 EKtot = 4.5733 EPtot = 3.7173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2919 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0092 EAMBER (non-restraint) = -0.2919 ------------------------------------------------------------------------------ NSTEP = 8975 TIME(PS) = 8.975 TEMP(K) = 745.29 PRESS = 0.0 Etot = 8.1700 EKtot = 4.4431 EPtot = 3.7269 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2915 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0184 EAMBER (non-restraint) = -0.2915 ------------------------------------------------------------------------------ NSTEP = 8976 TIME(PS) = 8.976 TEMP(K) = 725.08 PRESS = 0.0 Etot = 8.0590 EKtot = 4.3226 EPtot = 3.7364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2911 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0275 EAMBER (non-restraint) = -0.2911 ------------------------------------------------------------------------------ NSTEP = 8977 TIME(PS) = 8.977 TEMP(K) = 719.73 PRESS = 0.0 Etot = 8.0368 EKtot = 4.2907 EPtot = 3.7461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2907 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0368 EAMBER (non-restraint) = -0.2907 ------------------------------------------------------------------------------ NSTEP = 8978 TIME(PS) = 8.978 TEMP(K) = 710.09 PRESS = 0.0 Etot = 7.9889 EKtot = 4.2332 EPtot = 3.7556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2903 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0460 EAMBER (non-restraint) = -0.2903 ------------------------------------------------------------------------------ NSTEP = 8979 TIME(PS) = 8.979 TEMP(K) = 697.00 PRESS = 0.0 Etot = 7.9203 EKtot = 4.1552 EPtot = 3.7651 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2899 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0550 EAMBER (non-restraint) = -0.2899 ------------------------------------------------------------------------------ NSTEP = 8980 TIME(PS) = 8.980 TEMP(K) = 707.75 PRESS = 0.0 Etot = 7.9939 EKtot = 4.2193 EPtot = 3.7746 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2895 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0641 EAMBER (non-restraint) = -0.2895 ------------------------------------------------------------------------------ NSTEP = 8981 TIME(PS) = 8.981 TEMP(K) = 738.88 PRESS = 0.0 Etot = 8.1894 EKtot = 4.4049 EPtot = 3.7846 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2890 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0736 EAMBER (non-restraint) = -0.2890 ------------------------------------------------------------------------------ NSTEP = 8982 TIME(PS) = 8.982 TEMP(K) = 759.61 PRESS = 0.0 Etot = 8.3229 EKtot = 4.5285 EPtot = 3.7944 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2886 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0831 EAMBER (non-restraint) = -0.2886 ------------------------------------------------------------------------------ NSTEP = 8983 TIME(PS) = 8.983 TEMP(K) = 778.58 PRESS = 0.0 Etot = 8.4457 EKtot = 4.6416 EPtot = 3.8041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2882 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.0924 EAMBER (non-restraint) = -0.2882 ------------------------------------------------------------------------------ NSTEP = 8984 TIME(PS) = 8.984 TEMP(K) = 803.22 PRESS = 0.0 Etot = 8.6024 EKtot = 4.7885 EPtot = 3.8140 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2879 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1018 EAMBER (non-restraint) = -0.2879 ------------------------------------------------------------------------------ NSTEP = 8985 TIME(PS) = 8.985 TEMP(K) = 802.80 PRESS = 0.0 Etot = 8.6098 EKtot = 4.7859 EPtot = 3.8239 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2875 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1113 EAMBER (non-restraint) = -0.2875 ------------------------------------------------------------------------------ NSTEP = 8986 TIME(PS) = 8.986 TEMP(K) = 806.93 PRESS = 0.0 Etot = 8.6442 EKtot = 4.8106 EPtot = 3.8336 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2871 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1207 EAMBER (non-restraint) = -0.2871 ------------------------------------------------------------------------------ NSTEP = 8987 TIME(PS) = 8.987 TEMP(K) = 815.94 PRESS = 0.0 Etot = 8.7078 EKtot = 4.8643 EPtot = 3.8435 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2867 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1302 EAMBER (non-restraint) = -0.2867 ------------------------------------------------------------------------------ NSTEP = 8988 TIME(PS) = 8.988 TEMP(K) = 795.38 PRESS = 0.0 Etot = 8.5950 EKtot = 4.7417 EPtot = 3.8533 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2864 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1396 EAMBER (non-restraint) = -0.2864 ------------------------------------------------------------------------------ NSTEP = 8989 TIME(PS) = 8.989 TEMP(K) = 801.54 PRESS = 0.0 Etot = 8.6417 EKtot = 4.7784 EPtot = 3.8633 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2860 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1492 EAMBER (non-restraint) = -0.2860 ------------------------------------------------------------------------------ NSTEP = 8990 TIME(PS) = 8.990 TEMP(K) = 826.05 PRESS = 0.0 Etot = 8.7978 EKtot = 4.9245 EPtot = 3.8733 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2856 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1588 EAMBER (non-restraint) = -0.2856 ------------------------------------------------------------------------------ NSTEP = 8991 TIME(PS) = 8.991 TEMP(K) = 840.37 PRESS = 0.0 Etot = 8.8934 EKtot = 5.0099 EPtot = 3.8835 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2852 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1687 EAMBER (non-restraint) = -0.2852 ------------------------------------------------------------------------------ NSTEP = 8992 TIME(PS) = 8.992 TEMP(K) = 873.06 PRESS = 0.0 Etot = 9.0990 EKtot = 5.2048 EPtot = 3.8942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2847 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1789 EAMBER (non-restraint) = -0.2847 ------------------------------------------------------------------------------ NSTEP = 8993 TIME(PS) = 8.993 TEMP(K) = 885.75 PRESS = 0.0 Etot = 9.1858 EKtot = 5.2804 EPtot = 3.9053 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2842 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1896 EAMBER (non-restraint) = -0.2842 ------------------------------------------------------------------------------ NSTEP = 8994 TIME(PS) = 8.994 TEMP(K) = 868.90 PRESS = 0.0 Etot = 9.0961 EKtot = 5.1800 EPtot = 3.9161 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2838 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.1998 EAMBER (non-restraint) = -0.2838 ------------------------------------------------------------------------------ NSTEP = 8995 TIME(PS) = 8.995 TEMP(K) = 849.73 PRESS = 0.0 Etot = 8.9921 EKtot = 5.0657 EPtot = 3.9264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2833 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2097 EAMBER (non-restraint) = -0.2833 ------------------------------------------------------------------------------ NSTEP = 8996 TIME(PS) = 8.996 TEMP(K) = 853.32 PRESS = 0.0 Etot = 9.0235 EKtot = 5.0871 EPtot = 3.9364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2829 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2193 EAMBER (non-restraint) = -0.2829 ------------------------------------------------------------------------------ NSTEP = 8997 TIME(PS) = 8.997 TEMP(K) = 883.88 PRESS = 0.0 Etot = 9.2161 EKtot = 5.2693 EPtot = 3.9468 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2824 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2293 EAMBER (non-restraint) = -0.2824 ------------------------------------------------------------------------------ NSTEP = 8998 TIME(PS) = 8.998 TEMP(K) = 891.79 PRESS = 0.0 Etot = 9.2740 EKtot = 5.3165 EPtot = 3.9575 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2820 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2395 EAMBER (non-restraint) = -0.2820 ------------------------------------------------------------------------------ NSTEP = 8999 TIME(PS) = 8.999 TEMP(K) = 873.18 PRESS = 0.0 Etot = 9.1738 EKtot = 5.2055 EPtot = 3.9683 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2499 EAMBER (non-restraint) = -0.2816 ------------------------------------------------------------------------------ | RE_POSITION Moving by -2.682127 0.393583 -0.755639 NSTEP = 9000 TIME(PS) = 9.000 TEMP(K) = 882.72 PRESS = 0.0 Etot = 9.2415 EKtot = 5.2624 EPtot = 3.9791 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 4.2602 EAMBER (non-restraint) = -0.2812 ------------------------------------------------------------------------------ NSTEP = 9001 TIME(PS) = 9.001 TEMP(K) = 903.63 PRESS = 0.0 Etot = 5.1806 EKtot = 5.3870 EPtot = -0.2065 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2807 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0742 EAMBER (non-restraint) = -0.2807 ------------------------------------------------------------------------------ NSTEP = 9002 TIME(PS) = 9.002 TEMP(K) = 907.53 PRESS = 0.0 Etot = 5.2045 EKtot = 5.4103 EPtot = -0.2058 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2803 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0744 EAMBER (non-restraint) = -0.2803 ------------------------------------------------------------------------------ NSTEP = 9003 TIME(PS) = 9.003 TEMP(K) = 922.37 PRESS = 0.0 Etot = 5.2937 EKtot = 5.4988 EPtot = -0.2051 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2798 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0747 EAMBER (non-restraint) = -0.2798 ------------------------------------------------------------------------------ NSTEP = 9004 TIME(PS) = 9.004 TEMP(K) = 932.03 PRESS = 0.0 Etot = 5.3520 EKtot = 5.5564 EPtot = -0.2044 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0750 EAMBER (non-restraint) = -0.2794 ------------------------------------------------------------------------------ NSTEP = 9005 TIME(PS) = 9.005 TEMP(K) = 932.83 PRESS = 0.0 Etot = 5.3575 EKtot = 5.5611 EPtot = -0.2037 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0753 EAMBER (non-restraint) = -0.2790 ------------------------------------------------------------------------------ NSTEP = 9006 TIME(PS) = 9.006 TEMP(K) = 959.42 PRESS = 0.0 Etot = 5.5167 EKtot = 5.7196 EPtot = -0.2030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2786 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0756 EAMBER (non-restraint) = -0.2786 ------------------------------------------------------------------------------ NSTEP = 9007 TIME(PS) = 9.007 TEMP(K) = 988.66 PRESS = 0.0 Etot = 5.6917 EKtot = 5.8939 EPtot = -0.2022 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2782 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0759 EAMBER (non-restraint) = -0.2782 ------------------------------------------------------------------------------ NSTEP = 9008 TIME(PS) = 9.008 TEMP(K) = 996.33 PRESS = 0.0 Etot = 5.7382 EKtot = 5.9397 EPtot = -0.2015 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2778 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0763 EAMBER (non-restraint) = -0.2778 ------------------------------------------------------------------------------ NSTEP = 9009 TIME(PS) = 9.009 TEMP(K) = 1006.24 PRESS = 0.0 Etot = 5.7980 EKtot = 5.9988 EPtot = -0.2008 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2774 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0767 EAMBER (non-restraint) = -0.2774 ------------------------------------------------------------------------------ NSTEP = 9010 TIME(PS) = 9.010 TEMP(K) = 1020.85 PRESS = 0.0 Etot = 5.8859 EKtot = 6.0859 EPtot = -0.2000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2770 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0771 EAMBER (non-restraint) = -0.2770 ------------------------------------------------------------------------------ NSTEP = 9011 TIME(PS) = 9.011 TEMP(K) = 1039.29 PRESS = 0.0 Etot = 5.9967 EKtot = 6.1958 EPtot = -0.1991 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2766 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0775 EAMBER (non-restraint) = -0.2766 ------------------------------------------------------------------------------ NSTEP = 9012 TIME(PS) = 9.012 TEMP(K) = 1039.75 PRESS = 0.0 Etot = 6.0004 EKtot = 6.1986 EPtot = -0.1982 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2762 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0780 EAMBER (non-restraint) = -0.2762 ------------------------------------------------------------------------------ NSTEP = 9013 TIME(PS) = 9.013 TEMP(K) = 1034.56 PRESS = 0.0 Etot = 5.9703 EKtot = 6.1676 EPtot = -0.1973 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2758 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0785 EAMBER (non-restraint) = -0.2758 ------------------------------------------------------------------------------ NSTEP = 9014 TIME(PS) = 9.014 TEMP(K) = 1039.16 PRESS = 0.0 Etot = 5.9985 EKtot = 6.1950 EPtot = -0.1965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2755 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0790 EAMBER (non-restraint) = -0.2755 ------------------------------------------------------------------------------ NSTEP = 9015 TIME(PS) = 9.015 TEMP(K) = 1053.92 PRESS = 0.0 Etot = 6.0874 EKtot = 6.2830 EPtot = -0.1957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2751 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0795 EAMBER (non-restraint) = -0.2751 ------------------------------------------------------------------------------ NSTEP = 9016 TIME(PS) = 9.016 TEMP(K) = 1061.67 PRESS = 0.0 Etot = 6.1344 EKtot = 6.3292 EPtot = -0.1948 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2748 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0800 EAMBER (non-restraint) = -0.2748 ------------------------------------------------------------------------------ NSTEP = 9017 TIME(PS) = 9.017 TEMP(K) = 1060.27 PRESS = 0.0 Etot = 6.1269 EKtot = 6.3209 EPtot = -0.1940 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2745 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0805 EAMBER (non-restraint) = -0.2745 ------------------------------------------------------------------------------ NSTEP = 9018 TIME(PS) = 9.018 TEMP(K) = 1062.25 PRESS = 0.0 Etot = 6.1396 EKtot = 6.3327 EPtot = -0.1931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2741 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0811 EAMBER (non-restraint) = -0.2741 ------------------------------------------------------------------------------ NSTEP = 9019 TIME(PS) = 9.019 TEMP(K) = 1032.64 PRESS = 0.0 Etot = 5.9640 EKtot = 6.1562 EPtot = -0.1921 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2738 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0817 EAMBER (non-restraint) = -0.2738 ------------------------------------------------------------------------------ NSTEP = 9020 TIME(PS) = 9.020 TEMP(K) = 1023.80 PRESS = 0.0 Etot = 5.9123 EKtot = 6.1034 EPtot = -0.1912 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2735 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0823 EAMBER (non-restraint) = -0.2735 ------------------------------------------------------------------------------ NSTEP = 9021 TIME(PS) = 9.021 TEMP(K) = 1041.88 PRESS = 0.0 Etot = 6.0211 EKtot = 6.2112 EPtot = -0.1901 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2731 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0830 EAMBER (non-restraint) = -0.2731 ------------------------------------------------------------------------------ NSTEP = 9022 TIME(PS) = 9.022 TEMP(K) = 1025.37 PRESS = 0.0 Etot = 5.9237 EKtot = 6.1128 EPtot = -0.1891 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2728 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0836 EAMBER (non-restraint) = -0.2728 ------------------------------------------------------------------------------ NSTEP = 9023 TIME(PS) = 9.023 TEMP(K) = 1001.70 PRESS = 0.0 Etot = 5.7836 EKtot = 5.9717 EPtot = -0.1881 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2724 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0843 EAMBER (non-restraint) = -0.2724 ------------------------------------------------------------------------------ NSTEP = 9024 TIME(PS) = 9.024 TEMP(K) = 1003.35 PRESS = 0.0 Etot = 5.7946 EKtot = 5.9815 EPtot = -0.1870 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2720 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0850 EAMBER (non-restraint) = -0.2720 ------------------------------------------------------------------------------ NSTEP = 9025 TIME(PS) = 9.025 TEMP(K) = 1003.65 PRESS = 0.0 Etot = 5.7975 EKtot = 5.9833 EPtot = -0.1858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0858 EAMBER (non-restraint) = -0.2716 ------------------------------------------------------------------------------ NSTEP = 9026 TIME(PS) = 9.026 TEMP(K) = 994.33 PRESS = 0.0 Etot = 5.7431 EKtot = 5.9278 EPtot = -0.1847 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2712 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0865 EAMBER (non-restraint) = -0.2712 ------------------------------------------------------------------------------ NSTEP = 9027 TIME(PS) = 9.027 TEMP(K) = 1009.74 PRESS = 0.0 Etot = 5.8362 EKtot = 6.0196 EPtot = -0.1834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2708 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0874 EAMBER (non-restraint) = -0.2708 ------------------------------------------------------------------------------ NSTEP = 9028 TIME(PS) = 9.028 TEMP(K) = 1022.40 PRESS = 0.0 Etot = 5.9130 EKtot = 6.0951 EPtot = -0.1822 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0882 EAMBER (non-restraint) = -0.2704 ------------------------------------------------------------------------------ NSTEP = 9029 TIME(PS) = 9.029 TEMP(K) = 1012.17 PRESS = 0.0 Etot = 5.8533 EKtot = 6.0342 EPtot = -0.1809 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2699 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0890 EAMBER (non-restraint) = -0.2699 ------------------------------------------------------------------------------ NSTEP = 9030 TIME(PS) = 9.030 TEMP(K) = 989.42 PRESS = 0.0 Etot = 5.7189 EKtot = 5.8985 EPtot = -0.1796 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0899 EAMBER (non-restraint) = -0.2695 ------------------------------------------------------------------------------ NSTEP = 9031 TIME(PS) = 9.031 TEMP(K) = 998.82 PRESS = 0.0 Etot = 5.7762 EKtot = 5.9546 EPtot = -0.1784 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0907 EAMBER (non-restraint) = -0.2691 ------------------------------------------------------------------------------ NSTEP = 9032 TIME(PS) = 9.032 TEMP(K) = 1017.62 PRESS = 0.0 Etot = 5.8895 EKtot = 6.0666 EPtot = -0.1771 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2687 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0916 EAMBER (non-restraint) = -0.2687 ------------------------------------------------------------------------------ NSTEP = 9033 TIME(PS) = 9.033 TEMP(K) = 1027.43 PRESS = 0.0 Etot = 5.9493 EKtot = 6.1251 EPtot = -0.1758 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2683 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0925 EAMBER (non-restraint) = -0.2683 ------------------------------------------------------------------------------ NSTEP = 9034 TIME(PS) = 9.034 TEMP(K) = 1032.00 PRESS = 0.0 Etot = 5.9779 EKtot = 6.1523 EPtot = -0.1745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2679 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0935 EAMBER (non-restraint) = -0.2679 ------------------------------------------------------------------------------ NSTEP = 9035 TIME(PS) = 9.035 TEMP(K) = 1006.38 PRESS = 0.0 Etot = 5.8264 EKtot = 5.9996 EPtot = -0.1731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2676 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0944 EAMBER (non-restraint) = -0.2676 ------------------------------------------------------------------------------ NSTEP = 9036 TIME(PS) = 9.036 TEMP(K) = 978.86 PRESS = 0.0 Etot = 5.6637 EKtot = 5.8355 EPtot = -0.1718 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2672 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0954 EAMBER (non-restraint) = -0.2672 ------------------------------------------------------------------------------ NSTEP = 9037 TIME(PS) = 9.037 TEMP(K) = 958.67 PRESS = 0.0 Etot = 5.5447 EKtot = 5.7152 EPtot = -0.1705 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2668 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0963 EAMBER (non-restraint) = -0.2668 ------------------------------------------------------------------------------ NSTEP = 9038 TIME(PS) = 9.038 TEMP(K) = 947.40 PRESS = 0.0 Etot = 5.4787 EKtot = 5.6480 EPtot = -0.1693 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2665 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0972 EAMBER (non-restraint) = -0.2665 ------------------------------------------------------------------------------ NSTEP = 9039 TIME(PS) = 9.039 TEMP(K) = 929.59 PRESS = 0.0 Etot = 5.3739 EKtot = 5.5418 EPtot = -0.1680 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2662 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0982 EAMBER (non-restraint) = -0.2662 ------------------------------------------------------------------------------ NSTEP = 9040 TIME(PS) = 9.040 TEMP(K) = 935.75 PRESS = 0.0 Etot = 5.4118 EKtot = 5.5786 EPtot = -0.1667 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0991 EAMBER (non-restraint) = -0.2658 ------------------------------------------------------------------------------ NSTEP = 9041 TIME(PS) = 9.041 TEMP(K) = 949.98 PRESS = 0.0 Etot = 5.4980 EKtot = 5.6634 EPtot = -0.1654 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2655 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1001 EAMBER (non-restraint) = -0.2655 ------------------------------------------------------------------------------ NSTEP = 9042 TIME(PS) = 9.042 TEMP(K) = 951.56 PRESS = 0.0 Etot = 5.5087 EKtot = 5.6728 EPtot = -0.1641 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2652 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1011 EAMBER (non-restraint) = -0.2652 ------------------------------------------------------------------------------ NSTEP = 9043 TIME(PS) = 9.043 TEMP(K) = 966.99 PRESS = 0.0 Etot = 5.6020 EKtot = 5.7648 EPtot = -0.1627 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2649 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1021 EAMBER (non-restraint) = -0.2649 ------------------------------------------------------------------------------ NSTEP = 9044 TIME(PS) = 9.044 TEMP(K) = 984.20 PRESS = 0.0 Etot = 5.7061 EKtot = 5.8674 EPtot = -0.1613 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2645 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1032 EAMBER (non-restraint) = -0.2645 ------------------------------------------------------------------------------ NSTEP = 9045 TIME(PS) = 9.045 TEMP(K) = 1000.65 PRESS = 0.0 Etot = 5.8057 EKtot = 5.9655 EPtot = -0.1598 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2642 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1044 EAMBER (non-restraint) = -0.2642 ------------------------------------------------------------------------------ NSTEP = 9046 TIME(PS) = 9.046 TEMP(K) = 999.30 PRESS = 0.0 Etot = 5.7991 EKtot = 5.9574 EPtot = -0.1583 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2638 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1056 EAMBER (non-restraint) = -0.2638 ------------------------------------------------------------------------------ NSTEP = 9047 TIME(PS) = 9.047 TEMP(K) = 978.29 PRESS = 0.0 Etot = 5.6754 EKtot = 5.8322 EPtot = -0.1568 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2635 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1067 EAMBER (non-restraint) = -0.2635 ------------------------------------------------------------------------------ NSTEP = 9048 TIME(PS) = 9.048 TEMP(K) = 970.56 PRESS = 0.0 Etot = 5.6308 EKtot = 5.7861 EPtot = -0.1553 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2632 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1079 EAMBER (non-restraint) = -0.2632 ------------------------------------------------------------------------------ NSTEP = 9049 TIME(PS) = 9.049 TEMP(K) = 959.77 PRESS = 0.0 Etot = 5.5680 EKtot = 5.7217 EPtot = -0.1537 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2629 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1091 EAMBER (non-restraint) = -0.2629 ------------------------------------------------------------------------------ NSTEP = 9050 TIME(PS) = 9.050 TEMP(K) = 938.85 PRESS = 0.0 Etot = 5.4448 EKtot = 5.5970 EPtot = -0.1522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2626 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1103 EAMBER (non-restraint) = -0.2626 ------------------------------------------------------------------------------ NSTEP = 9051 TIME(PS) = 9.051 TEMP(K) = 937.95 PRESS = 0.0 Etot = 5.4409 EKtot = 5.5917 EPtot = -0.1507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2622 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1115 EAMBER (non-restraint) = -0.2622 ------------------------------------------------------------------------------ NSTEP = 9052 TIME(PS) = 9.052 TEMP(K) = 950.43 PRESS = 0.0 Etot = 5.5169 EKtot = 5.6661 EPtot = -0.1492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2619 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1127 EAMBER (non-restraint) = -0.2619 ------------------------------------------------------------------------------ NSTEP = 9053 TIME(PS) = 9.053 TEMP(K) = 949.03 PRESS = 0.0 Etot = 5.5101 EKtot = 5.6577 EPtot = -0.1476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2616 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1140 EAMBER (non-restraint) = -0.2616 ------------------------------------------------------------------------------ NSTEP = 9054 TIME(PS) = 9.054 TEMP(K) = 922.68 PRESS = 0.0 Etot = 5.3546 EKtot = 5.5006 EPtot = -0.1461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2613 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1152 EAMBER (non-restraint) = -0.2613 ------------------------------------------------------------------------------ NSTEP = 9055 TIME(PS) = 9.055 TEMP(K) = 922.16 PRESS = 0.0 Etot = 5.3530 EKtot = 5.4975 EPtot = -0.1445 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2610 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1165 EAMBER (non-restraint) = -0.2610 ------------------------------------------------------------------------------ NSTEP = 9056 TIME(PS) = 9.056 TEMP(K) = 938.02 PRESS = 0.0 Etot = 5.4492 EKtot = 5.5921 EPtot = -0.1429 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2607 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1177 EAMBER (non-restraint) = -0.2607 ------------------------------------------------------------------------------ NSTEP = 9057 TIME(PS) = 9.057 TEMP(K) = 921.43 PRESS = 0.0 Etot = 5.3518 EKtot = 5.4932 EPtot = -0.1413 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2603 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1190 EAMBER (non-restraint) = -0.2603 ------------------------------------------------------------------------------ NSTEP = 9058 TIME(PS) = 9.058 TEMP(K) = 907.35 PRESS = 0.0 Etot = 5.2695 EKtot = 5.4093 EPtot = -0.1398 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2600 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1202 EAMBER (non-restraint) = -0.2600 ------------------------------------------------------------------------------ NSTEP = 9059 TIME(PS) = 9.059 TEMP(K) = 910.80 PRESS = 0.0 Etot = 5.2916 EKtot = 5.4298 EPtot = -0.1382 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2597 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1215 EAMBER (non-restraint) = -0.2597 ------------------------------------------------------------------------------ NSTEP = 9060 TIME(PS) = 9.060 TEMP(K) = 906.21 PRESS = 0.0 Etot = 5.2660 EKtot = 5.4025 EPtot = -0.1365 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2594 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1229 EAMBER (non-restraint) = -0.2594 ------------------------------------------------------------------------------ NSTEP = 9061 TIME(PS) = 9.061 TEMP(K) = 875.72 PRESS = 0.0 Etot = 5.0860 EKtot = 5.2207 EPtot = -0.1347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2590 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1243 EAMBER (non-restraint) = -0.2590 ------------------------------------------------------------------------------ NSTEP = 9062 TIME(PS) = 9.062 TEMP(K) = 857.69 PRESS = 0.0 Etot = 4.9802 EKtot = 5.1132 EPtot = -0.1330 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2587 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1257 EAMBER (non-restraint) = -0.2587 ------------------------------------------------------------------------------ NSTEP = 9063 TIME(PS) = 9.063 TEMP(K) = 867.22 PRESS = 0.0 Etot = 5.0387 EKtot = 5.1700 EPtot = -0.1313 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2584 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1271 EAMBER (non-restraint) = -0.2584 ------------------------------------------------------------------------------ NSTEP = 9064 TIME(PS) = 9.064 TEMP(K) = 896.79 PRESS = 0.0 Etot = 5.2166 EKtot = 5.3463 EPtot = -0.1297 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2582 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1285 EAMBER (non-restraint) = -0.2582 ------------------------------------------------------------------------------ NSTEP = 9065 TIME(PS) = 9.065 TEMP(K) = 928.65 PRESS = 0.0 Etot = 5.4083 EKtot = 5.5362 EPtot = -0.1279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2579 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1299 EAMBER (non-restraint) = -0.2579 ------------------------------------------------------------------------------ NSTEP = 9066 TIME(PS) = 9.066 TEMP(K) = 957.65 PRESS = 0.0 Etot = 5.5829 EKtot = 5.7091 EPtot = -0.1262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2576 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1314 EAMBER (non-restraint) = -0.2576 ------------------------------------------------------------------------------ NSTEP = 9067 TIME(PS) = 9.067 TEMP(K) = 983.69 PRESS = 0.0 Etot = 5.7400 EKtot = 5.8644 EPtot = -0.1244 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1329 EAMBER (non-restraint) = -0.2573 ------------------------------------------------------------------------------ NSTEP = 9068 TIME(PS) = 9.068 TEMP(K) = 991.05 PRESS = 0.0 Etot = 5.7857 EKtot = 5.9082 EPtot = -0.1225 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2570 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1344 EAMBER (non-restraint) = -0.2570 ------------------------------------------------------------------------------ NSTEP = 9069 TIME(PS) = 9.069 TEMP(K) = 1000.93 PRESS = 0.0 Etot = 5.8465 EKtot = 5.9671 EPtot = -0.1207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2566 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1359 EAMBER (non-restraint) = -0.2566 ------------------------------------------------------------------------------ NSTEP = 9070 TIME(PS) = 9.070 TEMP(K) = 999.61 PRESS = 0.0 Etot = 5.8404 EKtot = 5.9592 EPtot = -0.1188 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2563 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1375 EAMBER (non-restraint) = -0.2563 ------------------------------------------------------------------------------ NSTEP = 9071 TIME(PS) = 9.071 TEMP(K) = 1012.67 PRESS = 0.0 Etot = 5.9202 EKtot = 6.0371 EPtot = -0.1169 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2559 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1390 EAMBER (non-restraint) = -0.2559 ------------------------------------------------------------------------------ NSTEP = 9072 TIME(PS) = 9.072 TEMP(K) = 1052.45 PRESS = 0.0 Etot = 6.1593 EKtot = 6.2742 EPtot = -0.1150 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2556 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1406 EAMBER (non-restraint) = -0.2556 ------------------------------------------------------------------------------ NSTEP = 9073 TIME(PS) = 9.073 TEMP(K) = 1062.59 PRESS = 0.0 Etot = 6.2217 EKtot = 6.3347 EPtot = -0.1130 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2553 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1422 EAMBER (non-restraint) = -0.2553 ------------------------------------------------------------------------------ NSTEP = 9074 TIME(PS) = 9.074 TEMP(K) = 1064.79 PRESS = 0.0 Etot = 6.2367 EKtot = 6.3478 EPtot = -0.1112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2550 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1438 EAMBER (non-restraint) = -0.2550 ------------------------------------------------------------------------------ NSTEP = 9075 TIME(PS) = 9.075 TEMP(K) = 1084.03 PRESS = 0.0 Etot = 6.3532 EKtot = 6.4625 EPtot = -0.1093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2547 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1454 EAMBER (non-restraint) = -0.2547 ------------------------------------------------------------------------------ NSTEP = 9076 TIME(PS) = 9.076 TEMP(K) = 1097.81 PRESS = 0.0 Etot = 6.4373 EKtot = 6.5447 EPtot = -0.1074 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2544 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1471 EAMBER (non-restraint) = -0.2544 ------------------------------------------------------------------------------ NSTEP = 9077 TIME(PS) = 9.077 TEMP(K) = 1105.54 PRESS = 0.0 Etot = 6.4853 EKtot = 6.5908 EPtot = -0.1054 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2541 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1487 EAMBER (non-restraint) = -0.2541 ------------------------------------------------------------------------------ NSTEP = 9078 TIME(PS) = 9.078 TEMP(K) = 1103.59 PRESS = 0.0 Etot = 6.4756 EKtot = 6.5791 EPtot = -0.1035 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2538 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1503 EAMBER (non-restraint) = -0.2538 ------------------------------------------------------------------------------ NSTEP = 9079 TIME(PS) = 9.079 TEMP(K) = 1102.70 PRESS = 0.0 Etot = 6.4722 EKtot = 6.5738 EPtot = -0.1016 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2535 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1519 EAMBER (non-restraint) = -0.2535 ------------------------------------------------------------------------------ NSTEP = 9080 TIME(PS) = 9.080 TEMP(K) = 1110.06 PRESS = 0.0 Etot = 6.5180 EKtot = 6.6177 EPtot = -0.0997 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2532 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1536 EAMBER (non-restraint) = -0.2532 ------------------------------------------------------------------------------ NSTEP = 9081 TIME(PS) = 9.081 TEMP(K) = 1126.74 PRESS = 0.0 Etot = 6.6193 EKtot = 6.7171 EPtot = -0.0978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2530 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1552 EAMBER (non-restraint) = -0.2530 ------------------------------------------------------------------------------ NSTEP = 9082 TIME(PS) = 9.082 TEMP(K) = 1131.80 PRESS = 0.0 Etot = 6.6514 EKtot = 6.7473 EPtot = -0.0959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2527 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1568 EAMBER (non-restraint) = -0.2527 ------------------------------------------------------------------------------ NSTEP = 9083 TIME(PS) = 9.083 TEMP(K) = 1126.93 PRESS = 0.0 Etot = 6.6241 EKtot = 6.7183 EPtot = -0.0941 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2524 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1583 EAMBER (non-restraint) = -0.2524 ------------------------------------------------------------------------------ NSTEP = 9084 TIME(PS) = 9.084 TEMP(K) = 1137.00 PRESS = 0.0 Etot = 6.6859 EKtot = 6.7783 EPtot = -0.0924 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2522 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1598 EAMBER (non-restraint) = -0.2522 ------------------------------------------------------------------------------ NSTEP = 9085 TIME(PS) = 9.085 TEMP(K) = 1174.93 PRESS = 0.0 Etot = 6.9138 EKtot = 7.0045 EPtot = -0.0906 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2519 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1613 EAMBER (non-restraint) = -0.2519 ------------------------------------------------------------------------------ NSTEP = 9086 TIME(PS) = 9.086 TEMP(K) = 1228.22 PRESS = 0.0 Etot = 7.2334 EKtot = 7.3221 EPtot = -0.0887 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2516 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1629 EAMBER (non-restraint) = -0.2516 ------------------------------------------------------------------------------ NSTEP = 9087 TIME(PS) = 9.087 TEMP(K) = 1265.44 PRESS = 0.0 Etot = 7.4573 EKtot = 7.5440 EPtot = -0.0868 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2514 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1646 EAMBER (non-restraint) = -0.2514 ------------------------------------------------------------------------------ NSTEP = 9088 TIME(PS) = 9.088 TEMP(K) = 1252.15 PRESS = 0.0 Etot = 7.3800 EKtot = 7.4648 EPtot = -0.0848 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2511 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1663 EAMBER (non-restraint) = -0.2511 ------------------------------------------------------------------------------ NSTEP = 9089 TIME(PS) = 9.089 TEMP(K) = 1238.90 PRESS = 0.0 Etot = 7.3030 EKtot = 7.3858 EPtot = -0.0828 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2508 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1680 EAMBER (non-restraint) = -0.2508 ------------------------------------------------------------------------------ NSTEP = 9090 TIME(PS) = 9.090 TEMP(K) = 1245.97 PRESS = 0.0 Etot = 7.3472 EKtot = 7.4279 EPtot = -0.0807 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2506 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1699 EAMBER (non-restraint) = -0.2506 ------------------------------------------------------------------------------ NSTEP = 9091 TIME(PS) = 9.091 TEMP(K) = 1260.48 PRESS = 0.0 Etot = 7.4359 EKtot = 7.5144 EPtot = -0.0785 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2503 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1717 EAMBER (non-restraint) = -0.2503 ------------------------------------------------------------------------------ NSTEP = 9092 TIME(PS) = 9.092 TEMP(K) = 1275.39 PRESS = 0.0 Etot = 7.5270 EKtot = 7.6033 EPtot = -0.0763 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2500 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1736 EAMBER (non-restraint) = -0.2500 ------------------------------------------------------------------------------ NSTEP = 9093 TIME(PS) = 9.093 TEMP(K) = 1265.16 PRESS = 0.0 Etot = 7.4682 EKtot = 7.5423 EPtot = -0.0741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2497 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1755 EAMBER (non-restraint) = -0.2497 ------------------------------------------------------------------------------ NSTEP = 9094 TIME(PS) = 9.094 TEMP(K) = 1261.12 PRESS = 0.0 Etot = 7.4464 EKtot = 7.5183 EPtot = -0.0719 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2493 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1775 EAMBER (non-restraint) = -0.2493 ------------------------------------------------------------------------------ NSTEP = 9095 TIME(PS) = 9.095 TEMP(K) = 1254.65 PRESS = 0.0 Etot = 7.4101 EKtot = 7.4797 EPtot = -0.0696 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1794 EAMBER (non-restraint) = -0.2491 ------------------------------------------------------------------------------ NSTEP = 9096 TIME(PS) = 9.096 TEMP(K) = 1275.67 PRESS = 0.0 Etot = 7.5377 EKtot = 7.6050 EPtot = -0.0673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1814 EAMBER (non-restraint) = -0.2488 ------------------------------------------------------------------------------ NSTEP = 9097 TIME(PS) = 9.097 TEMP(K) = 1294.07 PRESS = 0.0 Etot = 7.6497 EKtot = 7.7147 EPtot = -0.0649 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2484 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1835 EAMBER (non-restraint) = -0.2484 ------------------------------------------------------------------------------ NSTEP = 9098 TIME(PS) = 9.098 TEMP(K) = 1279.20 PRESS = 0.0 Etot = 7.5634 EKtot = 7.6260 EPtot = -0.0626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2481 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1855 EAMBER (non-restraint) = -0.2481 ------------------------------------------------------------------------------ NSTEP = 9099 TIME(PS) = 9.099 TEMP(K) = 1256.77 PRESS = 0.0 Etot = 7.4321 EKtot = 7.4924 EPtot = -0.0602 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1876 EAMBER (non-restraint) = -0.2478 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 9.100 TEMP(K) = 1264.58 PRESS = 0.0 Etot = 7.4809 EKtot = 7.5389 EPtot = -0.0580 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2476 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1896 EAMBER (non-restraint) = -0.2476 ------------------------------------------------------------------------------ NSTEP = 9101 TIME(PS) = 9.101 TEMP(K) = 1285.03 PRESS = 0.0 Etot = 7.6051 EKtot = 7.6608 EPtot = -0.0557 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2473 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1916 EAMBER (non-restraint) = -0.2473 ------------------------------------------------------------------------------ NSTEP = 9102 TIME(PS) = 9.102 TEMP(K) = 1267.20 PRESS = 0.0 Etot = 7.5011 EKtot = 7.5545 EPtot = -0.0534 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2470 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1936 EAMBER (non-restraint) = -0.2470 ------------------------------------------------------------------------------ NSTEP = 9103 TIME(PS) = 9.103 TEMP(K) = 1259.14 PRESS = 0.0 Etot = 7.4553 EKtot = 7.5064 EPtot = -0.0511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2467 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1956 EAMBER (non-restraint) = -0.2467 ------------------------------------------------------------------------------ NSTEP = 9104 TIME(PS) = 9.104 TEMP(K) = 1281.18 PRESS = 0.0 Etot = 7.5891 EKtot = 7.6379 EPtot = -0.0487 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2464 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1977 EAMBER (non-restraint) = -0.2464 ------------------------------------------------------------------------------ NSTEP = 9105 TIME(PS) = 9.105 TEMP(K) = 1302.61 PRESS = 0.0 Etot = 7.7193 EKtot = 7.7656 EPtot = -0.0463 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2461 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.1999 EAMBER (non-restraint) = -0.2461 ------------------------------------------------------------------------------ NSTEP = 9106 TIME(PS) = 9.106 TEMP(K) = 1316.21 PRESS = 0.0 Etot = 7.8029 EKtot = 7.8467 EPtot = -0.0438 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2459 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2021 EAMBER (non-restraint) = -0.2459 ------------------------------------------------------------------------------ NSTEP = 9107 TIME(PS) = 9.107 TEMP(K) = 1302.94 PRESS = 0.0 Etot = 7.7263 EKtot = 7.7676 EPtot = -0.0413 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2456 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2043 EAMBER (non-restraint) = -0.2456 ------------------------------------------------------------------------------ NSTEP = 9108 TIME(PS) = 9.108 TEMP(K) = 1292.88 PRESS = 0.0 Etot = 7.6688 EKtot = 7.7076 EPtot = -0.0388 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2453 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2064 EAMBER (non-restraint) = -0.2453 ------------------------------------------------------------------------------ NSTEP = 9109 TIME(PS) = 9.109 TEMP(K) = 1328.62 PRESS = 0.0 Etot = 7.8844 EKtot = 7.9207 EPtot = -0.0363 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2450 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2086 EAMBER (non-restraint) = -0.2450 ------------------------------------------------------------------------------ NSTEP = 9110 TIME(PS) = 9.110 TEMP(K) = 1372.05 PRESS = 0.0 Etot = 8.1458 EKtot = 8.1796 EPtot = -0.0338 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2447 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2109 EAMBER (non-restraint) = -0.2447 ------------------------------------------------------------------------------ NSTEP = 9111 TIME(PS) = 9.111 TEMP(K) = 1394.69 PRESS = 0.0 Etot = 8.2833 EKtot = 8.3146 EPtot = -0.0312 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2444 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2131 EAMBER (non-restraint) = -0.2444 ------------------------------------------------------------------------------ NSTEP = 9112 TIME(PS) = 9.112 TEMP(K) = 1406.12 PRESS = 0.0 Etot = 8.3540 EKtot = 8.3827 EPtot = -0.0287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2441 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2154 EAMBER (non-restraint) = -0.2441 ------------------------------------------------------------------------------ NSTEP = 9113 TIME(PS) = 9.113 TEMP(K) = 1391.32 PRESS = 0.0 Etot = 8.2683 EKtot = 8.2945 EPtot = -0.0262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2177 EAMBER (non-restraint) = -0.2439 ------------------------------------------------------------------------------ NSTEP = 9114 TIME(PS) = 9.114 TEMP(K) = 1368.18 PRESS = 0.0 Etot = 8.1327 EKtot = 8.1565 EPtot = -0.0237 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2436 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2199 EAMBER (non-restraint) = -0.2436 ------------------------------------------------------------------------------ NSTEP = 9115 TIME(PS) = 9.115 TEMP(K) = 1355.70 PRESS = 0.0 Etot = 8.0607 EKtot = 8.0821 EPtot = -0.0214 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2434 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2221 EAMBER (non-restraint) = -0.2434 ------------------------------------------------------------------------------ NSTEP = 9116 TIME(PS) = 9.116 TEMP(K) = 1347.63 PRESS = 0.0 Etot = 8.0150 EKtot = 8.0340 EPtot = -0.0191 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2432 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2242 EAMBER (non-restraint) = -0.2432 ------------------------------------------------------------------------------ NSTEP = 9117 TIME(PS) = 9.117 TEMP(K) = 1322.85 PRESS = 0.0 Etot = 7.8695 EKtot = 7.8863 EPtot = -0.0168 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2263 EAMBER (non-restraint) = -0.2431 ------------------------------------------------------------------------------ NSTEP = 9118 TIME(PS) = 9.118 TEMP(K) = 1281.13 PRESS = 0.0 Etot = 7.6230 EKtot = 7.6376 EPtot = -0.0145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2429 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2284 EAMBER (non-restraint) = -0.2429 ------------------------------------------------------------------------------ NSTEP = 9119 TIME(PS) = 9.119 TEMP(K) = 1270.00 PRESS = 0.0 Etot = 7.5590 EKtot = 7.5712 EPtot = -0.0122 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2428 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2305 EAMBER (non-restraint) = -0.2428 ------------------------------------------------------------------------------ NSTEP = 9120 TIME(PS) = 9.120 TEMP(K) = 1304.77 PRESS = 0.0 Etot = 7.7687 EKtot = 7.7785 EPtot = -0.0098 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2426 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2328 EAMBER (non-restraint) = -0.2426 ------------------------------------------------------------------------------ NSTEP = 9121 TIME(PS) = 9.121 TEMP(K) = 1340.35 PRESS = 0.0 Etot = 7.9832 EKtot = 7.9906 EPtot = -0.0073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2351 EAMBER (non-restraint) = -0.2424 ------------------------------------------------------------------------------ NSTEP = 9122 TIME(PS) = 9.122 TEMP(K) = 1346.16 PRESS = 0.0 Etot = 8.0204 EKtot = 8.0252 EPtot = -0.0049 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2423 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2374 EAMBER (non-restraint) = -0.2423 ------------------------------------------------------------------------------ NSTEP = 9123 TIME(PS) = 9.123 TEMP(K) = 1364.02 PRESS = 0.0 Etot = 8.1293 EKtot = 8.1317 EPtot = -0.0024 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2421 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2397 EAMBER (non-restraint) = -0.2421 ------------------------------------------------------------------------------ NSTEP = 9124 TIME(PS) = 9.124 TEMP(K) = 1368.79 PRESS = 0.0 Etot = 8.1603 EKtot = 8.1602 EPtot = 0.0001 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2420 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2421 EAMBER (non-restraint) = -0.2420 ------------------------------------------------------------------------------ NSTEP = 9125 TIME(PS) = 9.125 TEMP(K) = 1372.59 PRESS = 0.0 Etot = 8.1853 EKtot = 8.1828 EPtot = 0.0025 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2444 EAMBER (non-restraint) = -0.2419 ------------------------------------------------------------------------------ NSTEP = 9126 TIME(PS) = 9.126 TEMP(K) = 1395.68 PRESS = 0.0 Etot = 8.3255 EKtot = 8.3205 EPtot = 0.0050 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2418 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2468 EAMBER (non-restraint) = -0.2418 ------------------------------------------------------------------------------ NSTEP = 9127 TIME(PS) = 9.127 TEMP(K) = 1427.64 PRESS = 0.0 Etot = 8.5185 EKtot = 8.5110 EPtot = 0.0076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2416 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2492 EAMBER (non-restraint) = -0.2416 ------------------------------------------------------------------------------ NSTEP = 9128 TIME(PS) = 9.128 TEMP(K) = 1468.64 PRESS = 0.0 Etot = 8.7656 EKtot = 8.7554 EPtot = 0.0102 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2415 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2516 EAMBER (non-restraint) = -0.2415 ------------------------------------------------------------------------------ NSTEP = 9129 TIME(PS) = 9.129 TEMP(K) = 1465.18 PRESS = 0.0 Etot = 8.7476 EKtot = 8.7348 EPtot = 0.0128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2413 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2541 EAMBER (non-restraint) = -0.2413 ------------------------------------------------------------------------------ NSTEP = 9130 TIME(PS) = 9.130 TEMP(K) = 1443.66 PRESS = 0.0 Etot = 8.6218 EKtot = 8.6065 EPtot = 0.0154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2566 EAMBER (non-restraint) = -0.2412 ------------------------------------------------------------------------------ NSTEP = 9131 TIME(PS) = 9.131 TEMP(K) = 1460.78 PRESS = 0.0 Etot = 8.7265 EKtot = 8.7086 EPtot = 0.0179 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2590 EAMBER (non-restraint) = -0.2411 ------------------------------------------------------------------------------ NSTEP = 9132 TIME(PS) = 9.132 TEMP(K) = 1483.00 PRESS = 0.0 Etot = 8.8616 EKtot = 8.8410 EPtot = 0.0206 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2410 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2616 EAMBER (non-restraint) = -0.2410 ------------------------------------------------------------------------------ NSTEP = 9133 TIME(PS) = 9.133 TEMP(K) = 1458.36 PRESS = 0.0 Etot = 8.7174 EKtot = 8.6941 EPtot = 0.0232 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2408 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2641 EAMBER (non-restraint) = -0.2408 ------------------------------------------------------------------------------ NSTEP = 9134 TIME(PS) = 9.134 TEMP(K) = 1411.04 PRESS = 0.0 Etot = 8.4380 EKtot = 8.4120 EPtot = 0.0260 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2407 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2667 EAMBER (non-restraint) = -0.2407 ------------------------------------------------------------------------------ NSTEP = 9135 TIME(PS) = 9.135 TEMP(K) = 1414.73 PRESS = 0.0 Etot = 8.4627 EKtot = 8.4340 EPtot = 0.0287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2692 EAMBER (non-restraint) = -0.2406 ------------------------------------------------------------------------------ NSTEP = 9136 TIME(PS) = 9.136 TEMP(K) = 1409.19 PRESS = 0.0 Etot = 8.4324 EKtot = 8.4010 EPtot = 0.0314 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2404 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2718 EAMBER (non-restraint) = -0.2404 ------------------------------------------------------------------------------ NSTEP = 9137 TIME(PS) = 9.137 TEMP(K) = 1400.05 PRESS = 0.0 Etot = 8.3806 EKtot = 8.3465 EPtot = 0.0341 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2745 EAMBER (non-restraint) = -0.2403 ------------------------------------------------------------------------------ NSTEP = 9138 TIME(PS) = 9.138 TEMP(K) = 1417.23 PRESS = 0.0 Etot = 8.4858 EKtot = 8.4489 EPtot = 0.0369 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2402 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2771 EAMBER (non-restraint) = -0.2402 ------------------------------------------------------------------------------ NSTEP = 9139 TIME(PS) = 9.139 TEMP(K) = 1403.71 PRESS = 0.0 Etot = 8.4079 EKtot = 8.3683 EPtot = 0.0396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2797 EAMBER (non-restraint) = -0.2401 ------------------------------------------------------------------------------ NSTEP = 9140 TIME(PS) = 9.140 TEMP(K) = 1405.24 PRESS = 0.0 Etot = 8.4196 EKtot = 8.3775 EPtot = 0.0422 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2822 EAMBER (non-restraint) = -0.2400 ------------------------------------------------------------------------------ NSTEP = 9141 TIME(PS) = 9.141 TEMP(K) = 1422.06 PRESS = 0.0 Etot = 8.5225 EKtot = 8.4777 EPtot = 0.0448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2847 EAMBER (non-restraint) = -0.2399 ------------------------------------------------------------------------------ NSTEP = 9142 TIME(PS) = 9.142 TEMP(K) = 1410.79 PRESS = 0.0 Etot = 8.4581 EKtot = 8.4105 EPtot = 0.0475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2874 EAMBER (non-restraint) = -0.2398 ------------------------------------------------------------------------------ NSTEP = 9143 TIME(PS) = 9.143 TEMP(K) = 1384.65 PRESS = 0.0 Etot = 8.3049 EKtot = 8.2547 EPtot = 0.0502 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2900 EAMBER (non-restraint) = -0.2398 ------------------------------------------------------------------------------ NSTEP = 9144 TIME(PS) = 9.144 TEMP(K) = 1374.01 PRESS = 0.0 Etot = 8.2441 EKtot = 8.1913 EPtot = 0.0529 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2926 EAMBER (non-restraint) = -0.2397 ------------------------------------------------------------------------------ NSTEP = 9145 TIME(PS) = 9.145 TEMP(K) = 1380.58 PRESS = 0.0 Etot = 8.2861 EKtot = 8.2304 EPtot = 0.0557 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2953 EAMBER (non-restraint) = -0.2396 ------------------------------------------------------------------------------ NSTEP = 9146 TIME(PS) = 9.146 TEMP(K) = 1384.56 PRESS = 0.0 Etot = 8.3127 EKtot = 8.2542 EPtot = 0.0586 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2395 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.2980 EAMBER (non-restraint) = -0.2395 ------------------------------------------------------------------------------ NSTEP = 9147 TIME(PS) = 9.147 TEMP(K) = 1391.83 PRESS = 0.0 Etot = 8.3589 EKtot = 8.2975 EPtot = 0.0614 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3008 EAMBER (non-restraint) = -0.2394 ------------------------------------------------------------------------------ NSTEP = 9148 TIME(PS) = 9.148 TEMP(K) = 1384.13 PRESS = 0.0 Etot = 8.3160 EKtot = 8.2516 EPtot = 0.0643 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2393 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3036 EAMBER (non-restraint) = -0.2393 ------------------------------------------------------------------------------ NSTEP = 9149 TIME(PS) = 9.149 TEMP(K) = 1370.13 PRESS = 0.0 Etot = 8.2353 EKtot = 8.1681 EPtot = 0.0672 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2392 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3065 EAMBER (non-restraint) = -0.2392 ------------------------------------------------------------------------------ NSTEP = 9150 TIME(PS) = 9.150 TEMP(K) = 1366.01 PRESS = 0.0 Etot = 8.2137 EKtot = 8.1436 EPtot = 0.0701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2392 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3093 EAMBER (non-restraint) = -0.2392 ------------------------------------------------------------------------------ NSTEP = 9151 TIME(PS) = 9.151 TEMP(K) = 1341.08 PRESS = 0.0 Etot = 8.0680 EKtot = 7.9949 EPtot = 0.0731 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3122 EAMBER (non-restraint) = -0.2391 ------------------------------------------------------------------------------ NSTEP = 9152 TIME(PS) = 9.152 TEMP(K) = 1329.32 PRESS = 0.0 Etot = 8.0007 EKtot = 7.9248 EPtot = 0.0758 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3149 EAMBER (non-restraint) = -0.2390 ------------------------------------------------------------------------------ NSTEP = 9153 TIME(PS) = 9.153 TEMP(K) = 1348.86 PRESS = 0.0 Etot = 8.1199 EKtot = 8.0413 EPtot = 0.0786 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3176 EAMBER (non-restraint) = -0.2390 ------------------------------------------------------------------------------ NSTEP = 9154 TIME(PS) = 9.154 TEMP(K) = 1361.57 PRESS = 0.0 Etot = 8.1985 EKtot = 8.1171 EPtot = 0.0814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3204 EAMBER (non-restraint) = -0.2390 ------------------------------------------------------------------------------ NSTEP = 9155 TIME(PS) = 9.155 TEMP(K) = 1352.34 PRESS = 0.0 Etot = 8.1464 EKtot = 8.0621 EPtot = 0.0843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3233 EAMBER (non-restraint) = -0.2390 ------------------------------------------------------------------------------ NSTEP = 9156 TIME(PS) = 9.156 TEMP(K) = 1333.61 PRESS = 0.0 Etot = 8.0375 EKtot = 7.9504 EPtot = 0.0871 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3261 EAMBER (non-restraint) = -0.2390 ------------------------------------------------------------------------------ NSTEP = 9157 TIME(PS) = 9.157 TEMP(K) = 1300.78 PRESS = 0.0 Etot = 7.8446 EKtot = 7.7547 EPtot = 0.0899 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3288 EAMBER (non-restraint) = -0.2390 ------------------------------------------------------------------------------ NSTEP = 9158 TIME(PS) = 9.158 TEMP(K) = 1260.87 PRESS = 0.0 Etot = 7.6094 EKtot = 7.5168 EPtot = 0.0926 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3316 EAMBER (non-restraint) = -0.2390 ------------------------------------------------------------------------------ NSTEP = 9159 TIME(PS) = 9.159 TEMP(K) = 1242.48 PRESS = 0.0 Etot = 7.5024 EKtot = 7.4072 EPtot = 0.0952 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3342 EAMBER (non-restraint) = -0.2390 ------------------------------------------------------------------------------ NSTEP = 9160 TIME(PS) = 9.160 TEMP(K) = 1245.28 PRESS = 0.0 Etot = 7.5216 EKtot = 7.4238 EPtot = 0.0978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3368 EAMBER (non-restraint) = -0.2391 ------------------------------------------------------------------------------ NSTEP = 9161 TIME(PS) = 9.161 TEMP(K) = 1248.41 PRESS = 0.0 Etot = 7.5428 EKtot = 7.4425 EPtot = 0.1003 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3395 EAMBER (non-restraint) = -0.2391 ------------------------------------------------------------------------------ NSTEP = 9162 TIME(PS) = 9.162 TEMP(K) = 1244.58 PRESS = 0.0 Etot = 7.5227 EKtot = 7.4197 EPtot = 0.1030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2392 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3422 EAMBER (non-restraint) = -0.2392 ------------------------------------------------------------------------------ NSTEP = 9163 TIME(PS) = 9.163 TEMP(K) = 1234.67 PRESS = 0.0 Etot = 7.4663 EKtot = 7.3606 EPtot = 0.1057 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2393 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3450 EAMBER (non-restraint) = -0.2393 ------------------------------------------------------------------------------ NSTEP = 9164 TIME(PS) = 9.164 TEMP(K) = 1208.16 PRESS = 0.0 Etot = 7.3108 EKtot = 7.2025 EPtot = 0.1083 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2393 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3476 EAMBER (non-restraint) = -0.2393 ------------------------------------------------------------------------------ NSTEP = 9165 TIME(PS) = 9.165 TEMP(K) = 1207.78 PRESS = 0.0 Etot = 7.3110 EKtot = 7.2002 EPtot = 0.1108 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3501 EAMBER (non-restraint) = -0.2394 ------------------------------------------------------------------------------ NSTEP = 9166 TIME(PS) = 9.166 TEMP(K) = 1244.53 PRESS = 0.0 Etot = 7.5326 EKtot = 7.4193 EPtot = 0.1132 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2395 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3527 EAMBER (non-restraint) = -0.2395 ------------------------------------------------------------------------------ NSTEP = 9167 TIME(PS) = 9.167 TEMP(K) = 1235.80 PRESS = 0.0 Etot = 7.4830 EKtot = 7.3673 EPtot = 0.1157 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3553 EAMBER (non-restraint) = -0.2396 ------------------------------------------------------------------------------ NSTEP = 9168 TIME(PS) = 9.168 TEMP(K) = 1201.34 PRESS = 0.0 Etot = 7.2800 EKtot = 7.1619 EPtot = 0.1181 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3578 EAMBER (non-restraint) = -0.2396 ------------------------------------------------------------------------------ NSTEP = 9169 TIME(PS) = 9.169 TEMP(K) = 1177.21 PRESS = 0.0 Etot = 7.1385 EKtot = 7.0180 EPtot = 0.1205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3602 EAMBER (non-restraint) = -0.2397 ------------------------------------------------------------------------------ NSTEP = 9170 TIME(PS) = 9.170 TEMP(K) = 1150.29 PRESS = 0.0 Etot = 6.9804 EKtot = 6.8575 EPtot = 0.1228 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3626 EAMBER (non-restraint) = -0.2398 ------------------------------------------------------------------------------ NSTEP = 9171 TIME(PS) = 9.171 TEMP(K) = 1109.19 PRESS = 0.0 Etot = 6.7377 EKtot = 6.6125 EPtot = 0.1252 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3651 EAMBER (non-restraint) = -0.2399 ------------------------------------------------------------------------------ NSTEP = 9172 TIME(PS) = 9.172 TEMP(K) = 1090.47 PRESS = 0.0 Etot = 6.6286 EKtot = 6.5009 EPtot = 0.1276 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3675 EAMBER (non-restraint) = -0.2399 ------------------------------------------------------------------------------ NSTEP = 9173 TIME(PS) = 9.173 TEMP(K) = 1098.49 PRESS = 0.0 Etot = 6.6787 EKtot = 6.5487 EPtot = 0.1300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3700 EAMBER (non-restraint) = -0.2400 ------------------------------------------------------------------------------ NSTEP = 9174 TIME(PS) = 9.174 TEMP(K) = 1087.33 PRESS = 0.0 Etot = 6.6146 EKtot = 6.4822 EPtot = 0.1324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3724 EAMBER (non-restraint) = -0.2400 ------------------------------------------------------------------------------ NSTEP = 9175 TIME(PS) = 9.175 TEMP(K) = 1078.92 PRESS = 0.0 Etot = 6.5669 EKtot = 6.4321 EPtot = 0.1348 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3748 EAMBER (non-restraint) = -0.2400 ------------------------------------------------------------------------------ NSTEP = 9176 TIME(PS) = 9.176 TEMP(K) = 1088.22 PRESS = 0.0 Etot = 6.6248 EKtot = 6.4875 EPtot = 0.1373 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3773 EAMBER (non-restraint) = -0.2400 ------------------------------------------------------------------------------ NSTEP = 9177 TIME(PS) = 9.177 TEMP(K) = 1090.93 PRESS = 0.0 Etot = 6.6434 EKtot = 6.5036 EPtot = 0.1398 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3798 EAMBER (non-restraint) = -0.2400 ------------------------------------------------------------------------------ NSTEP = 9178 TIME(PS) = 9.178 TEMP(K) = 1090.64 PRESS = 0.0 Etot = 6.6442 EKtot = 6.5019 EPtot = 0.1423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3824 EAMBER (non-restraint) = -0.2400 ------------------------------------------------------------------------------ NSTEP = 9179 TIME(PS) = 9.179 TEMP(K) = 1105.49 PRESS = 0.0 Etot = 6.7353 EKtot = 6.5904 EPtot = 0.1448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3849 EAMBER (non-restraint) = -0.2400 ------------------------------------------------------------------------------ NSTEP = 9180 TIME(PS) = 9.180 TEMP(K) = 1131.34 PRESS = 0.0 Etot = 6.8920 EKtot = 6.7446 EPtot = 0.1474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3874 EAMBER (non-restraint) = -0.2400 ------------------------------------------------------------------------------ NSTEP = 9181 TIME(PS) = 9.181 TEMP(K) = 1145.95 PRESS = 0.0 Etot = 6.9817 EKtot = 6.8317 EPtot = 0.1500 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3900 EAMBER (non-restraint) = -0.2400 ------------------------------------------------------------------------------ NSTEP = 9182 TIME(PS) = 9.182 TEMP(K) = 1154.64 PRESS = 0.0 Etot = 7.0363 EKtot = 6.8835 EPtot = 0.1528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3928 EAMBER (non-restraint) = -0.2399 ------------------------------------------------------------------------------ NSTEP = 9183 TIME(PS) = 9.183 TEMP(K) = 1156.83 PRESS = 0.0 Etot = 7.0521 EKtot = 6.8965 EPtot = 0.1556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3955 EAMBER (non-restraint) = -0.2399 ------------------------------------------------------------------------------ NSTEP = 9184 TIME(PS) = 9.184 TEMP(K) = 1159.37 PRESS = 0.0 Etot = 7.0701 EKtot = 6.9117 EPtot = 0.1584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.3983 EAMBER (non-restraint) = -0.2399 ------------------------------------------------------------------------------ NSTEP = 9185 TIME(PS) = 9.185 TEMP(K) = 1159.46 PRESS = 0.0 Etot = 7.0734 EKtot = 6.9122 EPtot = 0.1612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4010 EAMBER (non-restraint) = -0.2398 ------------------------------------------------------------------------------ NSTEP = 9186 TIME(PS) = 9.186 TEMP(K) = 1132.29 PRESS = 0.0 Etot = 6.9143 EKtot = 6.7502 EPtot = 0.1641 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4039 EAMBER (non-restraint) = -0.2398 ------------------------------------------------------------------------------ NSTEP = 9187 TIME(PS) = 9.187 TEMP(K) = 1103.45 PRESS = 0.0 Etot = 6.7451 EKtot = 6.5783 EPtot = 0.1669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4066 EAMBER (non-restraint) = -0.2398 ------------------------------------------------------------------------------ NSTEP = 9188 TIME(PS) = 9.188 TEMP(K) = 1099.87 PRESS = 0.0 Etot = 6.7266 EKtot = 6.5570 EPtot = 0.1696 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4094 EAMBER (non-restraint) = -0.2397 ------------------------------------------------------------------------------ NSTEP = 9189 TIME(PS) = 9.189 TEMP(K) = 1088.75 PRESS = 0.0 Etot = 6.6630 EKtot = 6.4906 EPtot = 0.1724 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4121 EAMBER (non-restraint) = -0.2397 ------------------------------------------------------------------------------ NSTEP = 9190 TIME(PS) = 9.190 TEMP(K) = 1070.37 PRESS = 0.0 Etot = 6.5562 EKtot = 6.3811 EPtot = 0.1751 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4148 EAMBER (non-restraint) = -0.2397 ------------------------------------------------------------------------------ NSTEP = 9191 TIME(PS) = 9.191 TEMP(K) = 1070.20 PRESS = 0.0 Etot = 6.5578 EKtot = 6.3801 EPtot = 0.1777 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4175 EAMBER (non-restraint) = -0.2397 ------------------------------------------------------------------------------ NSTEP = 9192 TIME(PS) = 9.192 TEMP(K) = 1079.03 PRESS = 0.0 Etot = 6.6131 EKtot = 6.4327 EPtot = 0.1804 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4201 EAMBER (non-restraint) = -0.2398 ------------------------------------------------------------------------------ NSTEP = 9193 TIME(PS) = 9.193 TEMP(K) = 1093.51 PRESS = 0.0 Etot = 6.7019 EKtot = 6.5190 EPtot = 0.1829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4227 EAMBER (non-restraint) = -0.2398 ------------------------------------------------------------------------------ NSTEP = 9194 TIME(PS) = 9.194 TEMP(K) = 1088.22 PRESS = 0.0 Etot = 6.6730 EKtot = 6.4875 EPtot = 0.1855 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2399 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4253 EAMBER (non-restraint) = -0.2399 ------------------------------------------------------------------------------ NSTEP = 9195 TIME(PS) = 9.195 TEMP(K) = 1049.07 PRESS = 0.0 Etot = 6.4422 EKtot = 6.2541 EPtot = 0.1881 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4280 EAMBER (non-restraint) = -0.2400 ------------------------------------------------------------------------------ NSTEP = 9196 TIME(PS) = 9.196 TEMP(K) = 1015.21 PRESS = 0.0 Etot = 6.2427 EKtot = 6.0522 EPtot = 0.1905 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4306 EAMBER (non-restraint) = -0.2401 ------------------------------------------------------------------------------ NSTEP = 9197 TIME(PS) = 9.197 TEMP(K) = 1010.28 PRESS = 0.0 Etot = 6.2158 EKtot = 6.0228 EPtot = 0.1930 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2402 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4332 EAMBER (non-restraint) = -0.2402 ------------------------------------------------------------------------------ NSTEP = 9198 TIME(PS) = 9.198 TEMP(K) = 1004.90 PRESS = 0.0 Etot = 6.1864 EKtot = 5.9908 EPtot = 0.1956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2402 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4359 EAMBER (non-restraint) = -0.2402 ------------------------------------------------------------------------------ NSTEP = 9199 TIME(PS) = 9.199 TEMP(K) = 969.74 PRESS = 0.0 Etot = 5.9794 EKtot = 5.7812 EPtot = 0.1982 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4386 EAMBER (non-restraint) = -0.2403 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 9.200 TEMP(K) = 930.69 PRESS = 0.0 Etot = 5.7492 EKtot = 5.5484 EPtot = 0.2009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2404 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4413 EAMBER (non-restraint) = -0.2404 ------------------------------------------------------------------------------ NSTEP = 9201 TIME(PS) = 9.201 TEMP(K) = 909.55 PRESS = 0.0 Etot = 5.6257 EKtot = 5.4224 EPtot = 0.2033 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2405 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4438 EAMBER (non-restraint) = -0.2405 ------------------------------------------------------------------------------ NSTEP = 9202 TIME(PS) = 9.202 TEMP(K) = 914.25 PRESS = 0.0 Etot = 5.6561 EKtot = 5.4504 EPtot = 0.2057 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4463 EAMBER (non-restraint) = -0.2406 ------------------------------------------------------------------------------ NSTEP = 9203 TIME(PS) = 9.203 TEMP(K) = 933.64 PRESS = 0.0 Etot = 5.7740 EKtot = 5.5660 EPtot = 0.2080 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2408 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4488 EAMBER (non-restraint) = -0.2408 ------------------------------------------------------------------------------ NSTEP = 9204 TIME(PS) = 9.204 TEMP(K) = 976.44 PRESS = 0.0 Etot = 6.0314 EKtot = 5.8211 EPtot = 0.2103 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2409 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4512 EAMBER (non-restraint) = -0.2409 ------------------------------------------------------------------------------ NSTEP = 9205 TIME(PS) = 9.205 TEMP(K) = 1012.58 PRESS = 0.0 Etot = 6.2492 EKtot = 6.0366 EPtot = 0.2127 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4537 EAMBER (non-restraint) = -0.2411 ------------------------------------------------------------------------------ NSTEP = 9206 TIME(PS) = 9.206 TEMP(K) = 989.69 PRESS = 0.0 Etot = 6.1151 EKtot = 5.9001 EPtot = 0.2150 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4562 EAMBER (non-restraint) = -0.2412 ------------------------------------------------------------------------------ NSTEP = 9207 TIME(PS) = 9.207 TEMP(K) = 976.20 PRESS = 0.0 Etot = 6.0371 EKtot = 5.8197 EPtot = 0.2174 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2414 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4588 EAMBER (non-restraint) = -0.2414 ------------------------------------------------------------------------------ NSTEP = 9208 TIME(PS) = 9.208 TEMP(K) = 974.90 PRESS = 0.0 Etot = 6.0317 EKtot = 5.8120 EPtot = 0.2197 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2415 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4613 EAMBER (non-restraint) = -0.2415 ------------------------------------------------------------------------------ NSTEP = 9209 TIME(PS) = 9.209 TEMP(K) = 977.40 PRESS = 0.0 Etot = 6.0488 EKtot = 5.8268 EPtot = 0.2220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2417 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4637 EAMBER (non-restraint) = -0.2417 ------------------------------------------------------------------------------ NSTEP = 9210 TIME(PS) = 9.210 TEMP(K) = 1008.82 PRESS = 0.0 Etot = 6.2385 EKtot = 6.0142 EPtot = 0.2243 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4663 EAMBER (non-restraint) = -0.2419 ------------------------------------------------------------------------------ NSTEP = 9211 TIME(PS) = 9.211 TEMP(K) = 1017.40 PRESS = 0.0 Etot = 6.2920 EKtot = 6.0653 EPtot = 0.2267 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2421 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4689 EAMBER (non-restraint) = -0.2421 ------------------------------------------------------------------------------ NSTEP = 9212 TIME(PS) = 9.212 TEMP(K) = 1003.55 PRESS = 0.0 Etot = 6.2118 EKtot = 5.9827 EPtot = 0.2291 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4714 EAMBER (non-restraint) = -0.2424 ------------------------------------------------------------------------------ NSTEP = 9213 TIME(PS) = 9.213 TEMP(K) = 1002.67 PRESS = 0.0 Etot = 6.2091 EKtot = 5.9775 EPtot = 0.2316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2426 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4741 EAMBER (non-restraint) = -0.2426 ------------------------------------------------------------------------------ NSTEP = 9214 TIME(PS) = 9.214 TEMP(K) = 998.97 PRESS = 0.0 Etot = 6.1895 EKtot = 5.9554 EPtot = 0.2340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2428 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4768 EAMBER (non-restraint) = -0.2428 ------------------------------------------------------------------------------ NSTEP = 9215 TIME(PS) = 9.215 TEMP(K) = 982.32 PRESS = 0.0 Etot = 6.0928 EKtot = 5.8562 EPtot = 0.2366 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2430 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4796 EAMBER (non-restraint) = -0.2430 ------------------------------------------------------------------------------ NSTEP = 9216 TIME(PS) = 9.216 TEMP(K) = 977.51 PRESS = 0.0 Etot = 6.0667 EKtot = 5.8275 EPtot = 0.2392 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4823 EAMBER (non-restraint) = -0.2431 ------------------------------------------------------------------------------ NSTEP = 9217 TIME(PS) = 9.217 TEMP(K) = 989.86 PRESS = 0.0 Etot = 6.1427 EKtot = 5.9011 EPtot = 0.2416 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2433 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4850 EAMBER (non-restraint) = -0.2433 ------------------------------------------------------------------------------ NSTEP = 9218 TIME(PS) = 9.218 TEMP(K) = 999.99 PRESS = 0.0 Etot = 6.2057 EKtot = 5.9615 EPtot = 0.2442 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2435 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4877 EAMBER (non-restraint) = -0.2435 ------------------------------------------------------------------------------ NSTEP = 9219 TIME(PS) = 9.219 TEMP(K) = 1031.83 PRESS = 0.0 Etot = 6.3981 EKtot = 6.1514 EPtot = 0.2468 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2437 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4905 EAMBER (non-restraint) = -0.2437 ------------------------------------------------------------------------------ NSTEP = 9220 TIME(PS) = 9.220 TEMP(K) = 1074.43 PRESS = 0.0 Etot = 6.6549 EKtot = 6.4053 EPtot = 0.2496 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4935 EAMBER (non-restraint) = -0.2439 ------------------------------------------------------------------------------ NSTEP = 9221 TIME(PS) = 9.221 TEMP(K) = 1096.73 PRESS = 0.0 Etot = 6.7908 EKtot = 6.5382 EPtot = 0.2526 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2440 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4966 EAMBER (non-restraint) = -0.2440 ------------------------------------------------------------------------------ NSTEP = 9222 TIME(PS) = 9.222 TEMP(K) = 1093.06 PRESS = 0.0 Etot = 6.7719 EKtot = 6.5163 EPtot = 0.2556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2441 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.4997 EAMBER (non-restraint) = -0.2441 ------------------------------------------------------------------------------ NSTEP = 9223 TIME(PS) = 9.223 TEMP(K) = 1078.89 PRESS = 0.0 Etot = 6.6904 EKtot = 6.4319 EPtot = 0.2586 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5028 EAMBER (non-restraint) = -0.2443 ------------------------------------------------------------------------------ NSTEP = 9224 TIME(PS) = 9.224 TEMP(K) = 1074.44 PRESS = 0.0 Etot = 6.6669 EKtot = 6.4053 EPtot = 0.2616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2444 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5060 EAMBER (non-restraint) = -0.2444 ------------------------------------------------------------------------------ NSTEP = 9225 TIME(PS) = 9.225 TEMP(K) = 1063.76 PRESS = 0.0 Etot = 6.6064 EKtot = 6.3417 EPtot = 0.2647 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2445 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5092 EAMBER (non-restraint) = -0.2445 ------------------------------------------------------------------------------ NSTEP = 9226 TIME(PS) = 9.226 TEMP(K) = 1051.18 PRESS = 0.0 Etot = 6.5345 EKtot = 6.2667 EPtot = 0.2678 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2446 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5124 EAMBER (non-restraint) = -0.2446 ------------------------------------------------------------------------------ NSTEP = 9227 TIME(PS) = 9.227 TEMP(K) = 1049.44 PRESS = 0.0 Etot = 6.5272 EKtot = 6.2563 EPtot = 0.2708 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5156 EAMBER (non-restraint) = -0.2448 ------------------------------------------------------------------------------ NSTEP = 9228 TIME(PS) = 9.228 TEMP(K) = 1033.25 PRESS = 0.0 Etot = 6.4338 EKtot = 6.1598 EPtot = 0.2740 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2449 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5189 EAMBER (non-restraint) = -0.2449 ------------------------------------------------------------------------------ NSTEP = 9229 TIME(PS) = 9.229 TEMP(K) = 1005.37 PRESS = 0.0 Etot = 6.2706 EKtot = 5.9936 EPtot = 0.2770 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2450 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5221 EAMBER (non-restraint) = -0.2450 ------------------------------------------------------------------------------ NSTEP = 9230 TIME(PS) = 9.230 TEMP(K) = 983.31 PRESS = 0.0 Etot = 6.1421 EKtot = 5.8621 EPtot = 0.2800 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5252 EAMBER (non-restraint) = -0.2452 ------------------------------------------------------------------------------ NSTEP = 9231 TIME(PS) = 9.231 TEMP(K) = 979.25 PRESS = 0.0 Etot = 6.1209 EKtot = 5.8379 EPtot = 0.2830 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2453 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5284 EAMBER (non-restraint) = -0.2453 ------------------------------------------------------------------------------ NSTEP = 9232 TIME(PS) = 9.232 TEMP(K) = 1006.93 PRESS = 0.0 Etot = 6.2889 EKtot = 6.0029 EPtot = 0.2860 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2455 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5315 EAMBER (non-restraint) = -0.2455 ------------------------------------------------------------------------------ NSTEP = 9233 TIME(PS) = 9.233 TEMP(K) = 1021.54 PRESS = 0.0 Etot = 6.3792 EKtot = 6.0900 EPtot = 0.2892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2456 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5348 EAMBER (non-restraint) = -0.2456 ------------------------------------------------------------------------------ NSTEP = 9234 TIME(PS) = 9.234 TEMP(K) = 1021.20 PRESS = 0.0 Etot = 6.3803 EKtot = 6.0879 EPtot = 0.2924 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2458 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5382 EAMBER (non-restraint) = -0.2458 ------------------------------------------------------------------------------ NSTEP = 9235 TIME(PS) = 9.235 TEMP(K) = 1010.07 PRESS = 0.0 Etot = 6.3171 EKtot = 6.0216 EPtot = 0.2955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2460 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5414 EAMBER (non-restraint) = -0.2460 ------------------------------------------------------------------------------ NSTEP = 9236 TIME(PS) = 9.236 TEMP(K) = 994.83 PRESS = 0.0 Etot = 6.2293 EKtot = 5.9308 EPtot = 0.2985 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2461 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5447 EAMBER (non-restraint) = -0.2461 ------------------------------------------------------------------------------ NSTEP = 9237 TIME(PS) = 9.237 TEMP(K) = 1006.39 PRESS = 0.0 Etot = 6.3013 EKtot = 5.9997 EPtot = 0.3016 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2463 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5480 EAMBER (non-restraint) = -0.2463 ------------------------------------------------------------------------------ NSTEP = 9238 TIME(PS) = 9.238 TEMP(K) = 1036.44 PRESS = 0.0 Etot = 6.4837 EKtot = 6.1788 EPtot = 0.3048 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2465 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5513 EAMBER (non-restraint) = -0.2465 ------------------------------------------------------------------------------ NSTEP = 9239 TIME(PS) = 9.239 TEMP(K) = 1042.16 PRESS = 0.0 Etot = 6.5211 EKtot = 6.2129 EPtot = 0.3081 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2467 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5548 EAMBER (non-restraint) = -0.2467 ------------------------------------------------------------------------------ NSTEP = 9240 TIME(PS) = 9.240 TEMP(K) = 1040.97 PRESS = 0.0 Etot = 6.5172 EKtot = 6.2058 EPtot = 0.3114 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5583 EAMBER (non-restraint) = -0.2469 ------------------------------------------------------------------------------ NSTEP = 9241 TIME(PS) = 9.241 TEMP(K) = 1059.27 PRESS = 0.0 Etot = 6.6296 EKtot = 6.3149 EPtot = 0.3146 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2471 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5617 EAMBER (non-restraint) = -0.2471 ------------------------------------------------------------------------------ NSTEP = 9242 TIME(PS) = 9.242 TEMP(K) = 1047.17 PRESS = 0.0 Etot = 6.5606 EKtot = 6.2428 EPtot = 0.3178 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2473 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5651 EAMBER (non-restraint) = -0.2473 ------------------------------------------------------------------------------ NSTEP = 9243 TIME(PS) = 9.243 TEMP(K) = 1028.76 PRESS = 0.0 Etot = 6.4541 EKtot = 6.1330 EPtot = 0.3211 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5686 EAMBER (non-restraint) = -0.2475 ------------------------------------------------------------------------------ NSTEP = 9244 TIME(PS) = 9.244 TEMP(K) = 1045.28 PRESS = 0.0 Etot = 6.5559 EKtot = 6.2315 EPtot = 0.3244 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2477 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5721 EAMBER (non-restraint) = -0.2477 ------------------------------------------------------------------------------ NSTEP = 9245 TIME(PS) = 9.245 TEMP(K) = 1063.29 PRESS = 0.0 Etot = 6.6666 EKtot = 6.3389 EPtot = 0.3276 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5756 EAMBER (non-restraint) = -0.2479 ------------------------------------------------------------------------------ NSTEP = 9246 TIME(PS) = 9.246 TEMP(K) = 1051.53 PRESS = 0.0 Etot = 6.5996 EKtot = 6.2688 EPtot = 0.3309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2481 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5790 EAMBER (non-restraint) = -0.2481 ------------------------------------------------------------------------------ NSTEP = 9247 TIME(PS) = 9.247 TEMP(K) = 1036.96 PRESS = 0.0 Etot = 6.5161 EKtot = 6.1819 EPtot = 0.3342 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2483 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5825 EAMBER (non-restraint) = -0.2483 ------------------------------------------------------------------------------ NSTEP = 9248 TIME(PS) = 9.248 TEMP(K) = 1028.84 PRESS = 0.0 Etot = 6.4710 EKtot = 6.1335 EPtot = 0.3375 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5861 EAMBER (non-restraint) = -0.2486 ------------------------------------------------------------------------------ NSTEP = 9249 TIME(PS) = 9.249 TEMP(K) = 1003.25 PRESS = 0.0 Etot = 6.3219 EKtot = 5.9810 EPtot = 0.3409 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5897 EAMBER (non-restraint) = -0.2488 ------------------------------------------------------------------------------ NSTEP = 9250 TIME(PS) = 9.250 TEMP(K) = 1009.59 PRESS = 0.0 Etot = 6.3630 EKtot = 6.0187 EPtot = 0.3443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2490 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5933 EAMBER (non-restraint) = -0.2490 ------------------------------------------------------------------------------ NSTEP = 9251 TIME(PS) = 9.251 TEMP(K) = 1039.93 PRESS = 0.0 Etot = 6.5473 EKtot = 6.1996 EPtot = 0.3477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.5969 EAMBER (non-restraint) = -0.2492 ------------------------------------------------------------------------------ NSTEP = 9252 TIME(PS) = 9.252 TEMP(K) = 1054.49 PRESS = 0.0 Etot = 6.6376 EKtot = 6.2864 EPtot = 0.3512 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2495 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6006 EAMBER (non-restraint) = -0.2495 ------------------------------------------------------------------------------ NSTEP = 9253 TIME(PS) = 9.253 TEMP(K) = 1068.80 PRESS = 0.0 Etot = 6.7263 EKtot = 6.3717 EPtot = 0.3546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2497 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6043 EAMBER (non-restraint) = -0.2497 ------------------------------------------------------------------------------ NSTEP = 9254 TIME(PS) = 9.254 TEMP(K) = 1064.44 PRESS = 0.0 Etot = 6.7039 EKtot = 6.3458 EPtot = 0.3582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2499 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6081 EAMBER (non-restraint) = -0.2499 ------------------------------------------------------------------------------ NSTEP = 9255 TIME(PS) = 9.255 TEMP(K) = 1078.99 PRESS = 0.0 Etot = 6.7942 EKtot = 6.4325 EPtot = 0.3617 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2502 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6118 EAMBER (non-restraint) = -0.2502 ------------------------------------------------------------------------------ NSTEP = 9256 TIME(PS) = 9.256 TEMP(K) = 1093.66 PRESS = 0.0 Etot = 6.8851 EKtot = 6.5199 EPtot = 0.3651 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2504 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6156 EAMBER (non-restraint) = -0.2504 ------------------------------------------------------------------------------ NSTEP = 9257 TIME(PS) = 9.257 TEMP(K) = 1093.77 PRESS = 0.0 Etot = 6.8890 EKtot = 6.5206 EPtot = 0.3684 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2507 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6192 EAMBER (non-restraint) = -0.2507 ------------------------------------------------------------------------------ NSTEP = 9258 TIME(PS) = 9.258 TEMP(K) = 1104.16 PRESS = 0.0 Etot = 6.9543 EKtot = 6.5825 EPtot = 0.3718 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2511 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6228 EAMBER (non-restraint) = -0.2511 ------------------------------------------------------------------------------ NSTEP = 9259 TIME(PS) = 9.259 TEMP(K) = 1114.67 PRESS = 0.0 Etot = 7.0203 EKtot = 6.6452 EPtot = 0.3751 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2514 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6265 EAMBER (non-restraint) = -0.2514 ------------------------------------------------------------------------------ NSTEP = 9260 TIME(PS) = 9.260 TEMP(K) = 1118.80 PRESS = 0.0 Etot = 7.0484 EKtot = 6.6698 EPtot = 0.3786 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2517 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6303 EAMBER (non-restraint) = -0.2517 ------------------------------------------------------------------------------ NSTEP = 9261 TIME(PS) = 9.261 TEMP(K) = 1130.16 PRESS = 0.0 Etot = 7.1194 EKtot = 6.7375 EPtot = 0.3819 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2520 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6339 EAMBER (non-restraint) = -0.2520 ------------------------------------------------------------------------------ NSTEP = 9262 TIME(PS) = 9.262 TEMP(K) = 1132.63 PRESS = 0.0 Etot = 7.1375 EKtot = 6.7523 EPtot = 0.3852 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2524 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6376 EAMBER (non-restraint) = -0.2524 ------------------------------------------------------------------------------ NSTEP = 9263 TIME(PS) = 9.263 TEMP(K) = 1119.52 PRESS = 0.0 Etot = 7.0626 EKtot = 6.6741 EPtot = 0.3885 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2527 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6412 EAMBER (non-restraint) = -0.2527 ------------------------------------------------------------------------------ NSTEP = 9264 TIME(PS) = 9.264 TEMP(K) = 1112.33 PRESS = 0.0 Etot = 7.0230 EKtot = 6.6312 EPtot = 0.3918 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2531 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6449 EAMBER (non-restraint) = -0.2531 ------------------------------------------------------------------------------ NSTEP = 9265 TIME(PS) = 9.265 TEMP(K) = 1090.34 PRESS = 0.0 Etot = 6.8955 EKtot = 6.5002 EPtot = 0.3953 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2534 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6487 EAMBER (non-restraint) = -0.2534 ------------------------------------------------------------------------------ NSTEP = 9266 TIME(PS) = 9.266 TEMP(K) = 1061.16 PRESS = 0.0 Etot = 6.7251 EKtot = 6.3262 EPtot = 0.3989 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2536 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6526 EAMBER (non-restraint) = -0.2536 ------------------------------------------------------------------------------ NSTEP = 9267 TIME(PS) = 9.267 TEMP(K) = 1074.91 PRESS = 0.0 Etot = 6.8106 EKtot = 6.4081 EPtot = 0.4024 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2539 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6564 EAMBER (non-restraint) = -0.2539 ------------------------------------------------------------------------------ NSTEP = 9268 TIME(PS) = 9.268 TEMP(K) = 1106.88 PRESS = 0.0 Etot = 7.0048 EKtot = 6.5987 EPtot = 0.4060 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2542 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6603 EAMBER (non-restraint) = -0.2542 ------------------------------------------------------------------------------ NSTEP = 9269 TIME(PS) = 9.269 TEMP(K) = 1112.58 PRESS = 0.0 Etot = 7.0425 EKtot = 6.6327 EPtot = 0.4098 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2545 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6643 EAMBER (non-restraint) = -0.2545 ------------------------------------------------------------------------------ NSTEP = 9270 TIME(PS) = 9.270 TEMP(K) = 1125.31 PRESS = 0.0 Etot = 7.1220 EKtot = 6.7086 EPtot = 0.4134 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2548 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6682 EAMBER (non-restraint) = -0.2548 ------------------------------------------------------------------------------ NSTEP = 9271 TIME(PS) = 9.271 TEMP(K) = 1129.09 PRESS = 0.0 Etot = 7.1482 EKtot = 6.7311 EPtot = 0.4171 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2551 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6722 EAMBER (non-restraint) = -0.2551 ------------------------------------------------------------------------------ NSTEP = 9272 TIME(PS) = 9.272 TEMP(K) = 1116.93 PRESS = 0.0 Etot = 7.0795 EKtot = 6.6586 EPtot = 0.4208 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2554 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6762 EAMBER (non-restraint) = -0.2554 ------------------------------------------------------------------------------ NSTEP = 9273 TIME(PS) = 9.273 TEMP(K) = 1132.10 PRESS = 0.0 Etot = 7.1736 EKtot = 6.7491 EPtot = 0.4245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2557 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6801 EAMBER (non-restraint) = -0.2557 ------------------------------------------------------------------------------ NSTEP = 9274 TIME(PS) = 9.274 TEMP(K) = 1128.23 PRESS = 0.0 Etot = 7.1542 EKtot = 6.7260 EPtot = 0.4282 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2560 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6842 EAMBER (non-restraint) = -0.2560 ------------------------------------------------------------------------------ NSTEP = 9275 TIME(PS) = 9.275 TEMP(K) = 1138.87 PRESS = 0.0 Etot = 7.2211 EKtot = 6.7895 EPtot = 0.4317 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2563 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6880 EAMBER (non-restraint) = -0.2563 ------------------------------------------------------------------------------ NSTEP = 9276 TIME(PS) = 9.276 TEMP(K) = 1173.85 PRESS = 0.0 Etot = 7.4332 EKtot = 6.9980 EPtot = 0.4352 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2566 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6918 EAMBER (non-restraint) = -0.2566 ------------------------------------------------------------------------------ NSTEP = 9277 TIME(PS) = 9.277 TEMP(K) = 1186.24 PRESS = 0.0 Etot = 7.5104 EKtot = 7.0719 EPtot = 0.4386 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2570 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6956 EAMBER (non-restraint) = -0.2570 ------------------------------------------------------------------------------ NSTEP = 9278 TIME(PS) = 9.278 TEMP(K) = 1191.80 PRESS = 0.0 Etot = 7.5468 EKtot = 7.1050 EPtot = 0.4418 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2574 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.6991 EAMBER (non-restraint) = -0.2574 ------------------------------------------------------------------------------ NSTEP = 9279 TIME(PS) = 9.279 TEMP(K) = 1189.98 PRESS = 0.0 Etot = 7.5390 EKtot = 7.0942 EPtot = 0.4449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2578 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7026 EAMBER (non-restraint) = -0.2578 ------------------------------------------------------------------------------ NSTEP = 9280 TIME(PS) = 9.280 TEMP(K) = 1195.73 PRESS = 0.0 Etot = 7.5764 EKtot = 7.1284 EPtot = 0.4480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2582 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7062 EAMBER (non-restraint) = -0.2582 ------------------------------------------------------------------------------ NSTEP = 9281 TIME(PS) = 9.281 TEMP(K) = 1196.17 PRESS = 0.0 Etot = 7.5820 EKtot = 7.1311 EPtot = 0.4510 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2586 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7096 EAMBER (non-restraint) = -0.2586 ------------------------------------------------------------------------------ NSTEP = 9282 TIME(PS) = 9.282 TEMP(K) = 1211.65 PRESS = 0.0 Etot = 7.6773 EKtot = 7.2233 EPtot = 0.4539 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2590 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7130 EAMBER (non-restraint) = -0.2590 ------------------------------------------------------------------------------ NSTEP = 9283 TIME(PS) = 9.283 TEMP(K) = 1205.95 PRESS = 0.0 Etot = 7.6462 EKtot = 7.1893 EPtot = 0.4568 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2595 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7163 EAMBER (non-restraint) = -0.2595 ------------------------------------------------------------------------------ NSTEP = 9284 TIME(PS) = 9.284 TEMP(K) = 1162.73 PRESS = 0.0 Etot = 7.3915 EKtot = 6.9317 EPtot = 0.4598 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2599 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7197 EAMBER (non-restraint) = -0.2599 ------------------------------------------------------------------------------ NSTEP = 9285 TIME(PS) = 9.285 TEMP(K) = 1133.95 PRESS = 0.0 Etot = 7.2229 EKtot = 6.7601 EPtot = 0.4628 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2603 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7231 EAMBER (non-restraint) = -0.2603 ------------------------------------------------------------------------------ NSTEP = 9286 TIME(PS) = 9.286 TEMP(K) = 1120.53 PRESS = 0.0 Etot = 7.1462 EKtot = 6.6801 EPtot = 0.4661 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2607 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7268 EAMBER (non-restraint) = -0.2607 ------------------------------------------------------------------------------ NSTEP = 9287 TIME(PS) = 9.287 TEMP(K) = 1117.02 PRESS = 0.0 Etot = 7.1285 EKtot = 6.6592 EPtot = 0.4693 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2611 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7304 EAMBER (non-restraint) = -0.2611 ------------------------------------------------------------------------------ NSTEP = 9288 TIME(PS) = 9.288 TEMP(K) = 1114.03 PRESS = 0.0 Etot = 7.1139 EKtot = 6.6414 EPtot = 0.4726 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2614 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7340 EAMBER (non-restraint) = -0.2614 ------------------------------------------------------------------------------ NSTEP = 9289 TIME(PS) = 9.289 TEMP(K) = 1114.12 PRESS = 0.0 Etot = 7.1176 EKtot = 6.6419 EPtot = 0.4757 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7375 EAMBER (non-restraint) = -0.2618 ------------------------------------------------------------------------------ NSTEP = 9290 TIME(PS) = 9.290 TEMP(K) = 1125.81 PRESS = 0.0 Etot = 7.1905 EKtot = 6.7116 EPtot = 0.4789 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2622 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7410 EAMBER (non-restraint) = -0.2622 ------------------------------------------------------------------------------ NSTEP = 9291 TIME(PS) = 9.291 TEMP(K) = 1132.17 PRESS = 0.0 Etot = 7.2317 EKtot = 6.7495 EPtot = 0.4822 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2625 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7447 EAMBER (non-restraint) = -0.2625 ------------------------------------------------------------------------------ NSTEP = 9292 TIME(PS) = 9.292 TEMP(K) = 1125.54 PRESS = 0.0 Etot = 7.1955 EKtot = 6.7100 EPtot = 0.4856 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2629 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7484 EAMBER (non-restraint) = -0.2629 ------------------------------------------------------------------------------ NSTEP = 9293 TIME(PS) = 9.293 TEMP(K) = 1097.60 PRESS = 0.0 Etot = 7.0323 EKtot = 6.5434 EPtot = 0.4889 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2632 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7522 EAMBER (non-restraint) = -0.2632 ------------------------------------------------------------------------------ NSTEP = 9294 TIME(PS) = 9.294 TEMP(K) = 1063.61 PRESS = 0.0 Etot = 6.8332 EKtot = 6.3408 EPtot = 0.4924 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2635 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7560 EAMBER (non-restraint) = -0.2635 ------------------------------------------------------------------------------ NSTEP = 9295 TIME(PS) = 9.295 TEMP(K) = 1076.02 PRESS = 0.0 Etot = 6.9109 EKtot = 6.4148 EPtot = 0.4961 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2638 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7598 EAMBER (non-restraint) = -0.2638 ------------------------------------------------------------------------------ NSTEP = 9296 TIME(PS) = 9.296 TEMP(K) = 1085.76 PRESS = 0.0 Etot = 6.9726 EKtot = 6.4728 EPtot = 0.4998 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2640 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7638 EAMBER (non-restraint) = -0.2640 ------------------------------------------------------------------------------ NSTEP = 9297 TIME(PS) = 9.297 TEMP(K) = 1072.50 PRESS = 0.0 Etot = 6.8972 EKtot = 6.3938 EPtot = 0.5034 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2643 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7677 EAMBER (non-restraint) = -0.2643 ------------------------------------------------------------------------------ NSTEP = 9298 TIME(PS) = 9.298 TEMP(K) = 1056.79 PRESS = 0.0 Etot = 6.8072 EKtot = 6.3002 EPtot = 0.5070 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2645 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7715 EAMBER (non-restraint) = -0.2645 ------------------------------------------------------------------------------ NSTEP = 9299 TIME(PS) = 9.299 TEMP(K) = 1054.49 PRESS = 0.0 Etot = 6.7969 EKtot = 6.2864 EPtot = 0.5104 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2647 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7752 EAMBER (non-restraint) = -0.2647 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 9.300 TEMP(K) = 1085.02 PRESS = 0.0 Etot = 6.9822 EKtot = 6.4684 EPtot = 0.5138 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2650 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7788 EAMBER (non-restraint) = -0.2650 ------------------------------------------------------------------------------ NSTEP = 9301 TIME(PS) = 9.301 TEMP(K) = 1101.58 PRESS = 0.0 Etot = 7.0843 EKtot = 6.5672 EPtot = 0.5171 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2652 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7824 EAMBER (non-restraint) = -0.2652 ------------------------------------------------------------------------------ NSTEP = 9302 TIME(PS) = 9.302 TEMP(K) = 1096.23 PRESS = 0.0 Etot = 7.0556 EKtot = 6.5353 EPtot = 0.5203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2655 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7858 EAMBER (non-restraint) = -0.2655 ------------------------------------------------------------------------------ NSTEP = 9303 TIME(PS) = 9.303 TEMP(K) = 1087.36 PRESS = 0.0 Etot = 7.0059 EKtot = 6.4824 EPtot = 0.5235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7893 EAMBER (non-restraint) = -0.2658 ------------------------------------------------------------------------------ NSTEP = 9304 TIME(PS) = 9.304 TEMP(K) = 1108.29 PRESS = 0.0 Etot = 7.1337 EKtot = 6.6072 EPtot = 0.5266 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2661 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7927 EAMBER (non-restraint) = -0.2661 ------------------------------------------------------------------------------ NSTEP = 9305 TIME(PS) = 9.305 TEMP(K) = 1148.20 PRESS = 0.0 Etot = 7.3747 EKtot = 6.8451 EPtot = 0.5296 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2664 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7960 EAMBER (non-restraint) = -0.2664 ------------------------------------------------------------------------------ NSTEP = 9306 TIME(PS) = 9.306 TEMP(K) = 1169.03 PRESS = 0.0 Etot = 7.5020 EKtot = 6.9693 EPtot = 0.5327 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2667 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7994 EAMBER (non-restraint) = -0.2667 ------------------------------------------------------------------------------ NSTEP = 9307 TIME(PS) = 9.307 TEMP(K) = 1160.30 PRESS = 0.0 Etot = 7.4530 EKtot = 6.9172 EPtot = 0.5358 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2670 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8028 EAMBER (non-restraint) = -0.2670 ------------------------------------------------------------------------------ NSTEP = 9308 TIME(PS) = 9.308 TEMP(K) = 1130.94 PRESS = 0.0 Etot = 7.2811 EKtot = 6.7422 EPtot = 0.5389 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2673 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8062 EAMBER (non-restraint) = -0.2673 ------------------------------------------------------------------------------ NSTEP = 9309 TIME(PS) = 9.309 TEMP(K) = 1114.66 PRESS = 0.0 Etot = 7.1871 EKtot = 6.6451 EPtot = 0.5420 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2676 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8096 EAMBER (non-restraint) = -0.2676 ------------------------------------------------------------------------------ NSTEP = 9310 TIME(PS) = 9.310 TEMP(K) = 1100.21 PRESS = 0.0 Etot = 7.1039 EKtot = 6.5590 EPtot = 0.5450 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2679 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8129 EAMBER (non-restraint) = -0.2679 ------------------------------------------------------------------------------ NSTEP = 9311 TIME(PS) = 9.311 TEMP(K) = 1083.56 PRESS = 0.0 Etot = 7.0077 EKtot = 6.4597 EPtot = 0.5480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2683 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8163 EAMBER (non-restraint) = -0.2683 ------------------------------------------------------------------------------ NSTEP = 9312 TIME(PS) = 9.312 TEMP(K) = 1078.36 PRESS = 0.0 Etot = 6.9798 EKtot = 6.4287 EPtot = 0.5511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2686 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8197 EAMBER (non-restraint) = -0.2686 ------------------------------------------------------------------------------ NSTEP = 9313 TIME(PS) = 9.313 TEMP(K) = 1086.18 PRESS = 0.0 Etot = 7.0294 EKtot = 6.4753 EPtot = 0.5541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2689 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8230 EAMBER (non-restraint) = -0.2689 ------------------------------------------------------------------------------ NSTEP = 9314 TIME(PS) = 9.314 TEMP(K) = 1098.86 PRESS = 0.0 Etot = 7.1079 EKtot = 6.5509 EPtot = 0.5570 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2693 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8263 EAMBER (non-restraint) = -0.2693 ------------------------------------------------------------------------------ NSTEP = 9315 TIME(PS) = 9.315 TEMP(K) = 1106.48 PRESS = 0.0 Etot = 7.1562 EKtot = 6.5964 EPtot = 0.5598 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2697 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8295 EAMBER (non-restraint) = -0.2697 ------------------------------------------------------------------------------ NSTEP = 9316 TIME(PS) = 9.316 TEMP(K) = 1087.07 PRESS = 0.0 Etot = 7.0434 EKtot = 6.4807 EPtot = 0.5627 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2701 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8328 EAMBER (non-restraint) = -0.2701 ------------------------------------------------------------------------------ NSTEP = 9317 TIME(PS) = 9.317 TEMP(K) = 1059.38 PRESS = 0.0 Etot = 6.8813 EKtot = 6.3155 EPtot = 0.5657 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8361 EAMBER (non-restraint) = -0.2704 ------------------------------------------------------------------------------ NSTEP = 9318 TIME(PS) = 9.318 TEMP(K) = 1058.30 PRESS = 0.0 Etot = 6.8780 EKtot = 6.3091 EPtot = 0.5689 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8396 EAMBER (non-restraint) = -0.2707 ------------------------------------------------------------------------------ NSTEP = 9319 TIME(PS) = 9.319 TEMP(K) = 1074.22 PRESS = 0.0 Etot = 6.9759 EKtot = 6.4040 EPtot = 0.5719 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2710 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8429 EAMBER (non-restraint) = -0.2710 ------------------------------------------------------------------------------ NSTEP = 9320 TIME(PS) = 9.320 TEMP(K) = 1069.08 PRESS = 0.0 Etot = 6.9484 EKtot = 6.3734 EPtot = 0.5749 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8462 EAMBER (non-restraint) = -0.2713 ------------------------------------------------------------------------------ NSTEP = 9321 TIME(PS) = 9.321 TEMP(K) = 1080.55 PRESS = 0.0 Etot = 7.0198 EKtot = 6.4418 EPtot = 0.5780 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8496 EAMBER (non-restraint) = -0.2716 ------------------------------------------------------------------------------ NSTEP = 9322 TIME(PS) = 9.322 TEMP(K) = 1100.99 PRESS = 0.0 Etot = 7.1447 EKtot = 6.5636 EPtot = 0.5811 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8530 EAMBER (non-restraint) = -0.2719 ------------------------------------------------------------------------------ NSTEP = 9323 TIME(PS) = 9.323 TEMP(K) = 1084.67 PRESS = 0.0 Etot = 7.0504 EKtot = 6.4664 EPtot = 0.5840 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2722 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8562 EAMBER (non-restraint) = -0.2722 ------------------------------------------------------------------------------ NSTEP = 9324 TIME(PS) = 9.324 TEMP(K) = 1046.57 PRESS = 0.0 Etot = 6.8263 EKtot = 6.2392 EPtot = 0.5871 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2724 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8596 EAMBER (non-restraint) = -0.2724 ------------------------------------------------------------------------------ NSTEP = 9325 TIME(PS) = 9.325 TEMP(K) = 1000.91 PRESS = 0.0 Etot = 6.5571 EKtot = 5.9670 EPtot = 0.5901 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8628 EAMBER (non-restraint) = -0.2727 ------------------------------------------------------------------------------ NSTEP = 9326 TIME(PS) = 9.326 TEMP(K) = 989.33 PRESS = 0.0 Etot = 6.4908 EKtot = 5.8980 EPtot = 0.5928 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2730 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8659 EAMBER (non-restraint) = -0.2730 ------------------------------------------------------------------------------ NSTEP = 9327 TIME(PS) = 9.327 TEMP(K) = 1013.46 PRESS = 0.0 Etot = 6.6374 EKtot = 6.0418 EPtot = 0.5956 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2734 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8690 EAMBER (non-restraint) = -0.2734 ------------------------------------------------------------------------------ NSTEP = 9328 TIME(PS) = 9.328 TEMP(K) = 1025.20 PRESS = 0.0 Etot = 6.7104 EKtot = 6.1118 EPtot = 0.5986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2736 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8723 EAMBER (non-restraint) = -0.2736 ------------------------------------------------------------------------------ NSTEP = 9329 TIME(PS) = 9.329 TEMP(K) = 1003.84 PRESS = 0.0 Etot = 6.5862 EKtot = 5.9845 EPtot = 0.6018 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2739 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8757 EAMBER (non-restraint) = -0.2739 ------------------------------------------------------------------------------ NSTEP = 9330 TIME(PS) = 9.330 TEMP(K) = 986.27 PRESS = 0.0 Etot = 6.4845 EKtot = 5.8797 EPtot = 0.6048 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2742 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8790 EAMBER (non-restraint) = -0.2742 ------------------------------------------------------------------------------ NSTEP = 9331 TIME(PS) = 9.331 TEMP(K) = 982.61 PRESS = 0.0 Etot = 6.4658 EKtot = 5.8579 EPtot = 0.6078 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2744 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8822 EAMBER (non-restraint) = -0.2744 ------------------------------------------------------------------------------ NSTEP = 9332 TIME(PS) = 9.332 TEMP(K) = 990.38 PRESS = 0.0 Etot = 6.5149 EKtot = 5.9042 EPtot = 0.6107 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2747 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8854 EAMBER (non-restraint) = -0.2747 ------------------------------------------------------------------------------ NSTEP = 9333 TIME(PS) = 9.333 TEMP(K) = 989.30 PRESS = 0.0 Etot = 6.5113 EKtot = 5.8978 EPtot = 0.6136 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2750 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8885 EAMBER (non-restraint) = -0.2750 ------------------------------------------------------------------------------ NSTEP = 9334 TIME(PS) = 9.334 TEMP(K) = 973.44 PRESS = 0.0 Etot = 6.4197 EKtot = 5.8032 EPtot = 0.6164 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2752 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8917 EAMBER (non-restraint) = -0.2752 ------------------------------------------------------------------------------ NSTEP = 9335 TIME(PS) = 9.335 TEMP(K) = 985.88 PRESS = 0.0 Etot = 6.4966 EKtot = 5.8774 EPtot = 0.6192 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2755 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8947 EAMBER (non-restraint) = -0.2755 ------------------------------------------------------------------------------ NSTEP = 9336 TIME(PS) = 9.336 TEMP(K) = 998.41 PRESS = 0.0 Etot = 6.5741 EKtot = 5.9521 EPtot = 0.6220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2758 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8978 EAMBER (non-restraint) = -0.2758 ------------------------------------------------------------------------------ NSTEP = 9337 TIME(PS) = 9.337 TEMP(K) = 983.07 PRESS = 0.0 Etot = 6.4852 EKtot = 5.8607 EPtot = 0.6245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2761 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9006 EAMBER (non-restraint) = -0.2761 ------------------------------------------------------------------------------ NSTEP = 9338 TIME(PS) = 9.338 TEMP(K) = 964.31 PRESS = 0.0 Etot = 6.3758 EKtot = 5.7488 EPtot = 0.6270 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2764 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9034 EAMBER (non-restraint) = -0.2764 ------------------------------------------------------------------------------ NSTEP = 9339 TIME(PS) = 9.339 TEMP(K) = 956.44 PRESS = 0.0 Etot = 6.3314 EKtot = 5.7019 EPtot = 0.6295 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2767 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9063 EAMBER (non-restraint) = -0.2767 ------------------------------------------------------------------------------ NSTEP = 9340 TIME(PS) = 9.340 TEMP(K) = 947.26 PRESS = 0.0 Etot = 6.2790 EKtot = 5.6471 EPtot = 0.6318 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2771 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9089 EAMBER (non-restraint) = -0.2771 ------------------------------------------------------------------------------ NSTEP = 9341 TIME(PS) = 9.341 TEMP(K) = 929.41 PRESS = 0.0 Etot = 6.1747 EKtot = 5.5407 EPtot = 0.6340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2775 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9115 EAMBER (non-restraint) = -0.2775 ------------------------------------------------------------------------------ NSTEP = 9342 TIME(PS) = 9.342 TEMP(K) = 926.68 PRESS = 0.0 Etot = 6.1605 EKtot = 5.5245 EPtot = 0.6361 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2779 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9139 EAMBER (non-restraint) = -0.2779 ------------------------------------------------------------------------------ NSTEP = 9343 TIME(PS) = 9.343 TEMP(K) = 942.27 PRESS = 0.0 Etot = 6.2557 EKtot = 5.6174 EPtot = 0.6382 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2782 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9164 EAMBER (non-restraint) = -0.2782 ------------------------------------------------------------------------------ NSTEP = 9344 TIME(PS) = 9.344 TEMP(K) = 975.52 PRESS = 0.0 Etot = 6.4562 EKtot = 5.8156 EPtot = 0.6406 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2786 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9192 EAMBER (non-restraint) = -0.2786 ------------------------------------------------------------------------------ NSTEP = 9345 TIME(PS) = 9.345 TEMP(K) = 1010.17 PRESS = 0.0 Etot = 6.6652 EKtot = 6.0222 EPtot = 0.6430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9219 EAMBER (non-restraint) = -0.2790 ------------------------------------------------------------------------------ NSTEP = 9346 TIME(PS) = 9.346 TEMP(K) = 1040.58 PRESS = 0.0 Etot = 6.8487 EKtot = 6.2035 EPtot = 0.6452 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9246 EAMBER (non-restraint) = -0.2794 ------------------------------------------------------------------------------ NSTEP = 9347 TIME(PS) = 9.347 TEMP(K) = 1042.28 PRESS = 0.0 Etot = 6.8613 EKtot = 6.2137 EPtot = 0.6477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2798 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9274 EAMBER (non-restraint) = -0.2798 ------------------------------------------------------------------------------ NSTEP = 9348 TIME(PS) = 9.348 TEMP(K) = 1026.22 PRESS = 0.0 Etot = 6.7678 EKtot = 6.1179 EPtot = 0.6499 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2802 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9301 EAMBER (non-restraint) = -0.2802 ------------------------------------------------------------------------------ NSTEP = 9349 TIME(PS) = 9.349 TEMP(K) = 1033.36 PRESS = 0.0 Etot = 6.8126 EKtot = 6.1604 EPtot = 0.6522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2806 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9328 EAMBER (non-restraint) = -0.2806 ------------------------------------------------------------------------------ NSTEP = 9350 TIME(PS) = 9.350 TEMP(K) = 1040.18 PRESS = 0.0 Etot = 6.8553 EKtot = 6.2011 EPtot = 0.6542 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9353 EAMBER (non-restraint) = -0.2811 ------------------------------------------------------------------------------ NSTEP = 9351 TIME(PS) = 9.351 TEMP(K) = 1046.11 PRESS = 0.0 Etot = 6.8924 EKtot = 6.2365 EPtot = 0.6560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9375 EAMBER (non-restraint) = -0.2816 ------------------------------------------------------------------------------ NSTEP = 9352 TIME(PS) = 9.352 TEMP(K) = 1061.95 PRESS = 0.0 Etot = 6.9886 EKtot = 6.3309 EPtot = 0.6577 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2821 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9397 EAMBER (non-restraint) = -0.2821 ------------------------------------------------------------------------------ NSTEP = 9353 TIME(PS) = 9.353 TEMP(K) = 1068.51 PRESS = 0.0 Etot = 7.0293 EKtot = 6.3700 EPtot = 0.6593 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2826 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9419 EAMBER (non-restraint) = -0.2826 ------------------------------------------------------------------------------ NSTEP = 9354 TIME(PS) = 9.354 TEMP(K) = 1051.51 PRESS = 0.0 Etot = 6.9295 EKtot = 6.2686 EPtot = 0.6608 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2831 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9440 EAMBER (non-restraint) = -0.2831 ------------------------------------------------------------------------------ NSTEP = 9355 TIME(PS) = 9.355 TEMP(K) = 1057.43 PRESS = 0.0 Etot = 6.9662 EKtot = 6.3040 EPtot = 0.6622 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2837 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9459 EAMBER (non-restraint) = -0.2837 ------------------------------------------------------------------------------ NSTEP = 9356 TIME(PS) = 9.356 TEMP(K) = 1066.80 PRESS = 0.0 Etot = 7.0233 EKtot = 6.3598 EPtot = 0.6635 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2843 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9478 EAMBER (non-restraint) = -0.2843 ------------------------------------------------------------------------------ NSTEP = 9357 TIME(PS) = 9.357 TEMP(K) = 1057.99 PRESS = 0.0 Etot = 6.9722 EKtot = 6.3073 EPtot = 0.6649 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2848 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9497 EAMBER (non-restraint) = -0.2848 ------------------------------------------------------------------------------ NSTEP = 9358 TIME(PS) = 9.358 TEMP(K) = 1054.86 PRESS = 0.0 Etot = 6.9549 EKtot = 6.2886 EPtot = 0.6662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2854 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9516 EAMBER (non-restraint) = -0.2854 ------------------------------------------------------------------------------ NSTEP = 9359 TIME(PS) = 9.359 TEMP(K) = 1059.55 PRESS = 0.0 Etot = 6.9842 EKtot = 6.3166 EPtot = 0.6676 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2859 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9535 EAMBER (non-restraint) = -0.2859 ------------------------------------------------------------------------------ NSTEP = 9360 TIME(PS) = 9.360 TEMP(K) = 1076.51 PRESS = 0.0 Etot = 7.0865 EKtot = 6.4177 EPtot = 0.6688 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2865 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9553 EAMBER (non-restraint) = -0.2865 ------------------------------------------------------------------------------ NSTEP = 9361 TIME(PS) = 9.361 TEMP(K) = 1054.44 PRESS = 0.0 Etot = 6.9563 EKtot = 6.2861 EPtot = 0.6702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2871 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9573 EAMBER (non-restraint) = -0.2871 ------------------------------------------------------------------------------ NSTEP = 9362 TIME(PS) = 9.362 TEMP(K) = 1022.02 PRESS = 0.0 Etot = 6.7644 EKtot = 6.0929 EPtot = 0.6716 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2876 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9592 EAMBER (non-restraint) = -0.2876 ------------------------------------------------------------------------------ NSTEP = 9363 TIME(PS) = 9.363 TEMP(K) = 1012.23 PRESS = 0.0 Etot = 6.7076 EKtot = 6.0345 EPtot = 0.6730 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2882 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9612 EAMBER (non-restraint) = -0.2882 ------------------------------------------------------------------------------ NSTEP = 9364 TIME(PS) = 9.364 TEMP(K) = 1009.14 PRESS = 0.0 Etot = 6.6904 EKtot = 6.0160 EPtot = 0.6743 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2887 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9631 EAMBER (non-restraint) = -0.2887 ------------------------------------------------------------------------------ NSTEP = 9365 TIME(PS) = 9.365 TEMP(K) = 1028.62 PRESS = 0.0 Etot = 6.8077 EKtot = 6.1322 EPtot = 0.6755 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2894 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9648 EAMBER (non-restraint) = -0.2894 ------------------------------------------------------------------------------ NSTEP = 9366 TIME(PS) = 9.366 TEMP(K) = 1033.43 PRESS = 0.0 Etot = 6.8376 EKtot = 6.1609 EPtot = 0.6767 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2900 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9667 EAMBER (non-restraint) = -0.2900 ------------------------------------------------------------------------------ NSTEP = 9367 TIME(PS) = 9.367 TEMP(K) = 1023.37 PRESS = 0.0 Etot = 6.7789 EKtot = 6.1009 EPtot = 0.6780 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2906 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9686 EAMBER (non-restraint) = -0.2906 ------------------------------------------------------------------------------ NSTEP = 9368 TIME(PS) = 9.368 TEMP(K) = 1036.38 PRESS = 0.0 Etot = 6.8578 EKtot = 6.1785 EPtot = 0.6794 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2912 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9705 EAMBER (non-restraint) = -0.2912 ------------------------------------------------------------------------------ NSTEP = 9369 TIME(PS) = 9.369 TEMP(K) = 1054.99 PRESS = 0.0 Etot = 6.9703 EKtot = 6.2894 EPtot = 0.6809 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2917 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9726 EAMBER (non-restraint) = -0.2917 ------------------------------------------------------------------------------ NSTEP = 9370 TIME(PS) = 9.370 TEMP(K) = 1060.24 PRESS = 0.0 Etot = 7.0035 EKtot = 6.3207 EPtot = 0.6828 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2922 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9750 EAMBER (non-restraint) = -0.2922 ------------------------------------------------------------------------------ NSTEP = 9371 TIME(PS) = 9.371 TEMP(K) = 1059.61 PRESS = 0.0 Etot = 7.0017 EKtot = 6.3169 EPtot = 0.6847 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2927 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9775 EAMBER (non-restraint) = -0.2927 ------------------------------------------------------------------------------ NSTEP = 9372 TIME(PS) = 9.372 TEMP(K) = 1042.74 PRESS = 0.0 Etot = 6.9029 EKtot = 6.2164 EPtot = 0.6865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2932 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9798 EAMBER (non-restraint) = -0.2932 ------------------------------------------------------------------------------ NSTEP = 9373 TIME(PS) = 9.373 TEMP(K) = 1048.55 PRESS = 0.0 Etot = 6.9393 EKtot = 6.2510 EPtot = 0.6883 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2938 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9821 EAMBER (non-restraint) = -0.2938 ------------------------------------------------------------------------------ NSTEP = 9374 TIME(PS) = 9.374 TEMP(K) = 1091.71 PRESS = 0.0 Etot = 7.1986 EKtot = 6.5083 EPtot = 0.6903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2942 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9845 EAMBER (non-restraint) = -0.2942 ------------------------------------------------------------------------------ NSTEP = 9375 TIME(PS) = 9.375 TEMP(K) = 1124.53 PRESS = 0.0 Etot = 7.3961 EKtot = 6.7039 EPtot = 0.6922 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2948 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9869 EAMBER (non-restraint) = -0.2948 ------------------------------------------------------------------------------ NSTEP = 9376 TIME(PS) = 9.376 TEMP(K) = 1134.81 PRESS = 0.0 Etot = 7.4593 EKtot = 6.7652 EPtot = 0.6941 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2953 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9894 EAMBER (non-restraint) = -0.2953 ------------------------------------------------------------------------------ NSTEP = 9377 TIME(PS) = 9.377 TEMP(K) = 1146.87 PRESS = 0.0 Etot = 7.5332 EKtot = 6.8371 EPtot = 0.6961 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2959 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9920 EAMBER (non-restraint) = -0.2959 ------------------------------------------------------------------------------ NSTEP = 9378 TIME(PS) = 9.378 TEMP(K) = 1169.84 PRESS = 0.0 Etot = 7.6721 EKtot = 6.9741 EPtot = 0.6980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2965 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9944 EAMBER (non-restraint) = -0.2965 ------------------------------------------------------------------------------ NSTEP = 9379 TIME(PS) = 9.379 TEMP(K) = 1179.12 PRESS = 0.0 Etot = 7.7293 EKtot = 7.0294 EPtot = 0.6999 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9969 EAMBER (non-restraint) = -0.2971 ------------------------------------------------------------------------------ NSTEP = 9380 TIME(PS) = 9.380 TEMP(K) = 1196.29 PRESS = 0.0 Etot = 7.8334 EKtot = 7.1318 EPtot = 0.7016 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2977 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9993 EAMBER (non-restraint) = -0.2977 ------------------------------------------------------------------------------ NSTEP = 9381 TIME(PS) = 9.381 TEMP(K) = 1214.22 PRESS = 0.0 Etot = 7.9419 EKtot = 7.2387 EPtot = 0.7032 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2983 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0016 EAMBER (non-restraint) = -0.2983 ------------------------------------------------------------------------------ NSTEP = 9382 TIME(PS) = 9.382 TEMP(K) = 1207.81 PRESS = 0.0 Etot = 7.9052 EKtot = 7.2005 EPtot = 0.7047 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2990 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0037 EAMBER (non-restraint) = -0.2990 ------------------------------------------------------------------------------ NSTEP = 9383 TIME(PS) = 9.383 TEMP(K) = 1194.79 PRESS = 0.0 Etot = 7.8292 EKtot = 7.1229 EPtot = 0.7064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0060 EAMBER (non-restraint) = -0.2996 ------------------------------------------------------------------------------ NSTEP = 9384 TIME(PS) = 9.384 TEMP(K) = 1177.78 PRESS = 0.0 Etot = 7.7293 EKtot = 7.0214 EPtot = 0.7079 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3002 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0081 EAMBER (non-restraint) = -0.3002 ------------------------------------------------------------------------------ NSTEP = 9385 TIME(PS) = 9.385 TEMP(K) = 1168.14 PRESS = 0.0 Etot = 7.6732 EKtot = 6.9639 EPtot = 0.7093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3008 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0101 EAMBER (non-restraint) = -0.3008 ------------------------------------------------------------------------------ NSTEP = 9386 TIME(PS) = 9.386 TEMP(K) = 1176.54 PRESS = 0.0 Etot = 7.7247 EKtot = 7.0140 EPtot = 0.7107 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3014 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0121 EAMBER (non-restraint) = -0.3014 ------------------------------------------------------------------------------ NSTEP = 9387 TIME(PS) = 9.387 TEMP(K) = 1160.06 PRESS = 0.0 Etot = 7.6280 EKtot = 6.9158 EPtot = 0.7122 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3020 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0142 EAMBER (non-restraint) = -0.3020 ------------------------------------------------------------------------------ NSTEP = 9388 TIME(PS) = 9.388 TEMP(K) = 1142.77 PRESS = 0.0 Etot = 7.5264 EKtot = 6.8127 EPtot = 0.7137 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3026 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0163 EAMBER (non-restraint) = -0.3026 ------------------------------------------------------------------------------ NSTEP = 9389 TIME(PS) = 9.389 TEMP(K) = 1169.49 PRESS = 0.0 Etot = 7.6871 EKtot = 6.9720 EPtot = 0.7151 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3032 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0183 EAMBER (non-restraint) = -0.3032 ------------------------------------------------------------------------------ NSTEP = 9390 TIME(PS) = 9.390 TEMP(K) = 1178.74 PRESS = 0.0 Etot = 7.7435 EKtot = 7.0271 EPtot = 0.7164 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3038 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0201 EAMBER (non-restraint) = -0.3038 ------------------------------------------------------------------------------ NSTEP = 9391 TIME(PS) = 9.391 TEMP(K) = 1174.64 PRESS = 0.0 Etot = 7.7202 EKtot = 7.0027 EPtot = 0.7175 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3044 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0219 EAMBER (non-restraint) = -0.3044 ------------------------------------------------------------------------------ NSTEP = 9392 TIME(PS) = 9.392 TEMP(K) = 1186.41 PRESS = 0.0 Etot = 7.7918 EKtot = 7.0729 EPtot = 0.7189 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3050 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0239 EAMBER (non-restraint) = -0.3050 ------------------------------------------------------------------------------ NSTEP = 9393 TIME(PS) = 9.393 TEMP(K) = 1183.14 PRESS = 0.0 Etot = 7.7734 EKtot = 7.0534 EPtot = 0.7201 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3056 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0256 EAMBER (non-restraint) = -0.3056 ------------------------------------------------------------------------------ NSTEP = 9394 TIME(PS) = 9.394 TEMP(K) = 1176.39 PRESS = 0.0 Etot = 7.7345 EKtot = 7.0132 EPtot = 0.7213 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0275 EAMBER (non-restraint) = -0.3062 ------------------------------------------------------------------------------ NSTEP = 9395 TIME(PS) = 9.395 TEMP(K) = 1166.92 PRESS = 0.0 Etot = 7.6796 EKtot = 6.9567 EPtot = 0.7229 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0296 EAMBER (non-restraint) = -0.3067 ------------------------------------------------------------------------------ NSTEP = 9396 TIME(PS) = 9.396 TEMP(K) = 1175.87 PRESS = 0.0 Etot = 7.7344 EKtot = 7.0100 EPtot = 0.7243 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0316 EAMBER (non-restraint) = -0.3073 ------------------------------------------------------------------------------ NSTEP = 9397 TIME(PS) = 9.397 TEMP(K) = 1200.00 PRESS = 0.0 Etot = 7.8798 EKtot = 7.1539 EPtot = 0.7259 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0337 EAMBER (non-restraint) = -0.3078 ------------------------------------------------------------------------------ NSTEP = 9398 TIME(PS) = 9.398 TEMP(K) = 1214.46 PRESS = 0.0 Etot = 7.9678 EKtot = 7.2401 EPtot = 0.7277 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0360 EAMBER (non-restraint) = -0.3083 ------------------------------------------------------------------------------ NSTEP = 9399 TIME(PS) = 9.399 TEMP(K) = 1229.21 PRESS = 0.0 Etot = 8.0573 EKtot = 7.3280 EPtot = 0.7293 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3089 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0382 EAMBER (non-restraint) = -0.3089 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 9.400 TEMP(K) = 1241.11 PRESS = 0.0 Etot = 8.1296 EKtot = 7.3990 EPtot = 0.7306 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3095 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0401 EAMBER (non-restraint) = -0.3095 ------------------------------------------------------------------------------ NSTEP = 9401 TIME(PS) = 9.401 TEMP(K) = 1238.21 PRESS = 0.0 Etot = 8.1136 EKtot = 7.3817 EPtot = 0.7319 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3101 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0420 EAMBER (non-restraint) = -0.3101 ------------------------------------------------------------------------------ NSTEP = 9402 TIME(PS) = 9.402 TEMP(K) = 1209.19 PRESS = 0.0 Etot = 7.9418 EKtot = 7.2087 EPtot = 0.7331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3108 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0439 EAMBER (non-restraint) = -0.3108 ------------------------------------------------------------------------------ NSTEP = 9403 TIME(PS) = 9.403 TEMP(K) = 1197.00 PRESS = 0.0 Etot = 7.8705 EKtot = 7.1360 EPtot = 0.7345 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3114 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0458 EAMBER (non-restraint) = -0.3114 ------------------------------------------------------------------------------ NSTEP = 9404 TIME(PS) = 9.404 TEMP(K) = 1197.72 PRESS = 0.0 Etot = 7.8760 EKtot = 7.1403 EPtot = 0.7357 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3120 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0477 EAMBER (non-restraint) = -0.3120 ------------------------------------------------------------------------------ NSTEP = 9405 TIME(PS) = 9.405 TEMP(K) = 1182.68 PRESS = 0.0 Etot = 7.7876 EKtot = 7.0507 EPtot = 0.7369 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3126 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0496 EAMBER (non-restraint) = -0.3126 ------------------------------------------------------------------------------ NSTEP = 9406 TIME(PS) = 9.406 TEMP(K) = 1178.85 PRESS = 0.0 Etot = 7.7660 EKtot = 7.0278 EPtot = 0.7381 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3132 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0514 EAMBER (non-restraint) = -0.3132 ------------------------------------------------------------------------------ NSTEP = 9407 TIME(PS) = 9.407 TEMP(K) = 1189.40 PRESS = 0.0 Etot = 7.8300 EKtot = 7.0907 EPtot = 0.7393 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3139 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0532 EAMBER (non-restraint) = -0.3139 ------------------------------------------------------------------------------ NSTEP = 9408 TIME(PS) = 9.408 TEMP(K) = 1180.82 PRESS = 0.0 Etot = 7.7800 EKtot = 7.0395 EPtot = 0.7404 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3145 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0550 EAMBER (non-restraint) = -0.3145 ------------------------------------------------------------------------------ NSTEP = 9409 TIME(PS) = 9.409 TEMP(K) = 1147.35 PRESS = 0.0 Etot = 7.5817 EKtot = 6.8400 EPtot = 0.7416 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3151 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0568 EAMBER (non-restraint) = -0.3151 ------------------------------------------------------------------------------ NSTEP = 9410 TIME(PS) = 9.410 TEMP(K) = 1117.16 PRESS = 0.0 Etot = 7.4027 EKtot = 6.6600 EPtot = 0.7427 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3158 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0584 EAMBER (non-restraint) = -0.3158 ------------------------------------------------------------------------------ NSTEP = 9411 TIME(PS) = 9.411 TEMP(K) = 1109.02 PRESS = 0.0 Etot = 7.3551 EKtot = 6.6115 EPtot = 0.7435 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3164 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0600 EAMBER (non-restraint) = -0.3164 ------------------------------------------------------------------------------ NSTEP = 9412 TIME(PS) = 9.412 TEMP(K) = 1130.43 PRESS = 0.0 Etot = 7.4837 EKtot = 6.7391 EPtot = 0.7445 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3171 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0616 EAMBER (non-restraint) = -0.3171 ------------------------------------------------------------------------------ NSTEP = 9413 TIME(PS) = 9.413 TEMP(K) = 1140.44 PRESS = 0.0 Etot = 7.5444 EKtot = 6.7988 EPtot = 0.7456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3177 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0633 EAMBER (non-restraint) = -0.3177 ------------------------------------------------------------------------------ NSTEP = 9414 TIME(PS) = 9.414 TEMP(K) = 1103.11 PRESS = 0.0 Etot = 7.3228 EKtot = 6.5763 EPtot = 0.7465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3184 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0649 EAMBER (non-restraint) = -0.3184 ------------------------------------------------------------------------------ NSTEP = 9415 TIME(PS) = 9.415 TEMP(K) = 1083.25 PRESS = 0.0 Etot = 7.2053 EKtot = 6.4579 EPtot = 0.7474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3191 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0665 EAMBER (non-restraint) = -0.3191 ------------------------------------------------------------------------------ NSTEP = 9416 TIME(PS) = 9.416 TEMP(K) = 1101.65 PRESS = 0.0 Etot = 7.3162 EKtot = 6.5676 EPtot = 0.7486 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3197 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0683 EAMBER (non-restraint) = -0.3197 ------------------------------------------------------------------------------ NSTEP = 9417 TIME(PS) = 9.417 TEMP(K) = 1116.77 PRESS = 0.0 Etot = 7.4074 EKtot = 6.6577 EPtot = 0.7497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3204 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0701 EAMBER (non-restraint) = -0.3204 ------------------------------------------------------------------------------ NSTEP = 9418 TIME(PS) = 9.418 TEMP(K) = 1097.18 PRESS = 0.0 Etot = 7.2916 EKtot = 6.5409 EPtot = 0.7507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3211 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0718 EAMBER (non-restraint) = -0.3211 ------------------------------------------------------------------------------ NSTEP = 9419 TIME(PS) = 9.419 TEMP(K) = 1063.52 PRESS = 0.0 Etot = 7.0918 EKtot = 6.3402 EPtot = 0.7516 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3217 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0733 EAMBER (non-restraint) = -0.3217 ------------------------------------------------------------------------------ NSTEP = 9420 TIME(PS) = 9.420 TEMP(K) = 1045.29 PRESS = 0.0 Etot = 6.9840 EKtot = 6.2316 EPtot = 0.7524 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3224 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0748 EAMBER (non-restraint) = -0.3224 ------------------------------------------------------------------------------ NSTEP = 9421 TIME(PS) = 9.421 TEMP(K) = 1025.78 PRESS = 0.0 Etot = 6.8685 EKtot = 6.1153 EPtot = 0.7532 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0763 EAMBER (non-restraint) = -0.3231 ------------------------------------------------------------------------------ NSTEP = 9422 TIME(PS) = 9.422 TEMP(K) = 1014.96 PRESS = 0.0 Etot = 6.8046 EKtot = 6.0508 EPtot = 0.7539 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0776 EAMBER (non-restraint) = -0.3237 ------------------------------------------------------------------------------ NSTEP = 9423 TIME(PS) = 9.423 TEMP(K) = 1022.90 PRESS = 0.0 Etot = 6.8526 EKtot = 6.0981 EPtot = 0.7545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3244 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0789 EAMBER (non-restraint) = -0.3244 ------------------------------------------------------------------------------ NSTEP = 9424 TIME(PS) = 9.424 TEMP(K) = 1029.90 PRESS = 0.0 Etot = 6.8951 EKtot = 6.1398 EPtot = 0.7552 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0802 EAMBER (non-restraint) = -0.3250 ------------------------------------------------------------------------------ NSTEP = 9425 TIME(PS) = 9.425 TEMP(K) = 1031.26 PRESS = 0.0 Etot = 6.9037 EKtot = 6.1479 EPtot = 0.7558 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3256 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0814 EAMBER (non-restraint) = -0.3256 ------------------------------------------------------------------------------ NSTEP = 9426 TIME(PS) = 9.426 TEMP(K) = 1037.95 PRESS = 0.0 Etot = 6.9441 EKtot = 6.1878 EPtot = 0.7563 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3262 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0825 EAMBER (non-restraint) = -0.3262 ------------------------------------------------------------------------------ NSTEP = 9427 TIME(PS) = 9.427 TEMP(K) = 1039.65 PRESS = 0.0 Etot = 6.9547 EKtot = 6.1979 EPtot = 0.7568 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0836 EAMBER (non-restraint) = -0.3269 ------------------------------------------------------------------------------ NSTEP = 9428 TIME(PS) = 9.428 TEMP(K) = 1039.12 PRESS = 0.0 Etot = 6.9520 EKtot = 6.1948 EPtot = 0.7573 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0848 EAMBER (non-restraint) = -0.3275 ------------------------------------------------------------------------------ NSTEP = 9429 TIME(PS) = 9.429 TEMP(K) = 1058.24 PRESS = 0.0 Etot = 7.0663 EKtot = 6.3088 EPtot = 0.7576 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0857 EAMBER (non-restraint) = -0.3282 ------------------------------------------------------------------------------ NSTEP = 9430 TIME(PS) = 9.430 TEMP(K) = 1075.68 PRESS = 0.0 Etot = 7.1706 EKtot = 6.4128 EPtot = 0.7579 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3288 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0867 EAMBER (non-restraint) = -0.3288 ------------------------------------------------------------------------------ NSTEP = 9431 TIME(PS) = 9.431 TEMP(K) = 1076.14 PRESS = 0.0 Etot = 7.1736 EKtot = 6.4155 EPtot = 0.7581 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3294 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0876 EAMBER (non-restraint) = -0.3294 ------------------------------------------------------------------------------ NSTEP = 9432 TIME(PS) = 9.432 TEMP(K) = 1077.62 PRESS = 0.0 Etot = 7.1829 EKtot = 6.4243 EPtot = 0.7586 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3301 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0886 EAMBER (non-restraint) = -0.3301 ------------------------------------------------------------------------------ NSTEP = 9433 TIME(PS) = 9.433 TEMP(K) = 1078.97 PRESS = 0.0 Etot = 7.1915 EKtot = 6.4323 EPtot = 0.7591 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0898 EAMBER (non-restraint) = -0.3307 ------------------------------------------------------------------------------ NSTEP = 9434 TIME(PS) = 9.434 TEMP(K) = 1062.53 PRESS = 0.0 Etot = 7.0940 EKtot = 6.3344 EPtot = 0.7596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3313 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0909 EAMBER (non-restraint) = -0.3313 ------------------------------------------------------------------------------ NSTEP = 9435 TIME(PS) = 9.435 TEMP(K) = 1053.98 PRESS = 0.0 Etot = 7.0435 EKtot = 6.2834 EPtot = 0.7601 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0919 EAMBER (non-restraint) = -0.3318 ------------------------------------------------------------------------------ NSTEP = 9436 TIME(PS) = 9.436 TEMP(K) = 1061.73 PRESS = 0.0 Etot = 7.0900 EKtot = 6.3296 EPtot = 0.7604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3324 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0928 EAMBER (non-restraint) = -0.3324 ------------------------------------------------------------------------------ NSTEP = 9437 TIME(PS) = 9.437 TEMP(K) = 1049.13 PRESS = 0.0 Etot = 7.0152 EKtot = 6.2545 EPtot = 0.7608 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3330 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0938 EAMBER (non-restraint) = -0.3330 ------------------------------------------------------------------------------ NSTEP = 9438 TIME(PS) = 9.438 TEMP(K) = 1014.54 PRESS = 0.0 Etot = 6.8093 EKtot = 6.0483 EPtot = 0.7611 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3336 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0946 EAMBER (non-restraint) = -0.3336 ------------------------------------------------------------------------------ NSTEP = 9439 TIME(PS) = 9.439 TEMP(K) = 997.36 PRESS = 0.0 Etot = 6.7070 EKtot = 5.9458 EPtot = 0.7611 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0953 EAMBER (non-restraint) = -0.3342 ------------------------------------------------------------------------------ NSTEP = 9440 TIME(PS) = 9.440 TEMP(K) = 1000.55 PRESS = 0.0 Etot = 6.7260 EKtot = 5.9649 EPtot = 0.7611 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0959 EAMBER (non-restraint) = -0.3348 ------------------------------------------------------------------------------ NSTEP = 9441 TIME(PS) = 9.441 TEMP(K) = 1006.60 PRESS = 0.0 Etot = 6.7620 EKtot = 6.0009 EPtot = 0.7611 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0965 EAMBER (non-restraint) = -0.3354 ------------------------------------------------------------------------------ NSTEP = 9442 TIME(PS) = 9.442 TEMP(K) = 991.03 PRESS = 0.0 Etot = 6.6691 EKtot = 5.9081 EPtot = 0.7610 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0971 EAMBER (non-restraint) = -0.3361 ------------------------------------------------------------------------------ NSTEP = 9443 TIME(PS) = 9.443 TEMP(K) = 955.24 PRESS = 0.0 Etot = 6.4555 EKtot = 5.6947 EPtot = 0.7608 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0976 EAMBER (non-restraint) = -0.3368 ------------------------------------------------------------------------------ NSTEP = 9444 TIME(PS) = 9.444 TEMP(K) = 930.84 PRESS = 0.0 Etot = 6.3099 EKtot = 5.5492 EPtot = 0.7607 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0982 EAMBER (non-restraint) = -0.3375 ------------------------------------------------------------------------------ NSTEP = 9445 TIME(PS) = 9.445 TEMP(K) = 924.35 PRESS = 0.0 Etot = 6.2711 EKtot = 5.5106 EPtot = 0.7605 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3382 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0987 EAMBER (non-restraint) = -0.3382 ------------------------------------------------------------------------------ NSTEP = 9446 TIME(PS) = 9.446 TEMP(K) = 918.79 PRESS = 0.0 Etot = 6.2378 EKtot = 5.4775 EPtot = 0.7604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3389 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0993 EAMBER (non-restraint) = -0.3389 ------------------------------------------------------------------------------ NSTEP = 9447 TIME(PS) = 9.447 TEMP(K) = 907.01 PRESS = 0.0 Etot = 6.1674 EKtot = 5.4072 EPtot = 0.7602 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0999 EAMBER (non-restraint) = -0.3396 ------------------------------------------------------------------------------ NSTEP = 9448 TIME(PS) = 9.448 TEMP(K) = 913.46 PRESS = 0.0 Etot = 6.2056 EKtot = 5.4457 EPtot = 0.7599 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3404 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1003 EAMBER (non-restraint) = -0.3404 ------------------------------------------------------------------------------ NSTEP = 9449 TIME(PS) = 9.449 TEMP(K) = 930.41 PRESS = 0.0 Etot = 6.3065 EKtot = 5.5467 EPtot = 0.7597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1009 EAMBER (non-restraint) = -0.3411 ------------------------------------------------------------------------------ NSTEP = 9450 TIME(PS) = 9.450 TEMP(K) = 954.89 PRESS = 0.0 Etot = 6.4523 EKtot = 5.6926 EPtot = 0.7597 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1016 EAMBER (non-restraint) = -0.3419 ------------------------------------------------------------------------------ NSTEP = 9451 TIME(PS) = 9.451 TEMP(K) = 977.69 PRESS = 0.0 Etot = 6.5880 EKtot = 5.8286 EPtot = 0.7595 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3427 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1021 EAMBER (non-restraint) = -0.3427 ------------------------------------------------------------------------------ NSTEP = 9452 TIME(PS) = 9.452 TEMP(K) = 979.48 PRESS = 0.0 Etot = 6.5983 EKtot = 5.8392 EPtot = 0.7591 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3435 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1026 EAMBER (non-restraint) = -0.3435 ------------------------------------------------------------------------------ NSTEP = 9453 TIME(PS) = 9.453 TEMP(K) = 979.74 PRESS = 0.0 Etot = 6.5993 EKtot = 5.8408 EPtot = 0.7585 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1029 EAMBER (non-restraint) = -0.3443 ------------------------------------------------------------------------------ NSTEP = 9454 TIME(PS) = 9.454 TEMP(K) = 951.33 PRESS = 0.0 Etot = 6.4292 EKtot = 5.6714 EPtot = 0.7578 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1030 EAMBER (non-restraint) = -0.3452 ------------------------------------------------------------------------------ NSTEP = 9455 TIME(PS) = 9.455 TEMP(K) = 902.00 PRESS = 0.0 Etot = 6.1344 EKtot = 5.3774 EPtot = 0.7570 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3461 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1031 EAMBER (non-restraint) = -0.3461 ------------------------------------------------------------------------------ NSTEP = 9456 TIME(PS) = 9.456 TEMP(K) = 881.77 PRESS = 0.0 Etot = 6.0130 EKtot = 5.2567 EPtot = 0.7562 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1032 EAMBER (non-restraint) = -0.3469 ------------------------------------------------------------------------------ NSTEP = 9457 TIME(PS) = 9.457 TEMP(K) = 892.28 PRESS = 0.0 Etot = 6.0750 EKtot = 5.3194 EPtot = 0.7556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1034 EAMBER (non-restraint) = -0.3478 ------------------------------------------------------------------------------ NSTEP = 9458 TIME(PS) = 9.458 TEMP(K) = 890.69 PRESS = 0.0 Etot = 6.0646 EKtot = 5.3099 EPtot = 0.7547 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3487 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1035 EAMBER (non-restraint) = -0.3487 ------------------------------------------------------------------------------ NSTEP = 9459 TIME(PS) = 9.459 TEMP(K) = 878.14 PRESS = 0.0 Etot = 5.9888 EKtot = 5.2351 EPtot = 0.7537 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3496 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1033 EAMBER (non-restraint) = -0.3496 ------------------------------------------------------------------------------ NSTEP = 9460 TIME(PS) = 9.460 TEMP(K) = 881.34 PRESS = 0.0 Etot = 6.0070 EKtot = 5.2542 EPtot = 0.7528 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3505 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1033 EAMBER (non-restraint) = -0.3505 ------------------------------------------------------------------------------ NSTEP = 9461 TIME(PS) = 9.461 TEMP(K) = 870.85 PRESS = 0.0 Etot = 5.9436 EKtot = 5.1916 EPtot = 0.7520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3514 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1034 EAMBER (non-restraint) = -0.3514 ------------------------------------------------------------------------------ NSTEP = 9462 TIME(PS) = 9.462 TEMP(K) = 854.18 PRESS = 0.0 Etot = 5.8436 EKtot = 5.0922 EPtot = 0.7513 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3522 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1035 EAMBER (non-restraint) = -0.3522 ------------------------------------------------------------------------------ NSTEP = 9463 TIME(PS) = 9.463 TEMP(K) = 842.72 PRESS = 0.0 Etot = 5.7746 EKtot = 5.0240 EPtot = 0.7507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3531 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1037 EAMBER (non-restraint) = -0.3531 ------------------------------------------------------------------------------ NSTEP = 9464 TIME(PS) = 9.464 TEMP(K) = 841.62 PRESS = 0.0 Etot = 5.7674 EKtot = 5.0174 EPtot = 0.7500 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3539 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1039 EAMBER (non-restraint) = -0.3539 ------------------------------------------------------------------------------ NSTEP = 9465 TIME(PS) = 9.465 TEMP(K) = 859.65 PRESS = 0.0 Etot = 5.8743 EKtot = 5.1249 EPtot = 0.7495 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3548 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1042 EAMBER (non-restraint) = -0.3548 ------------------------------------------------------------------------------ NSTEP = 9466 TIME(PS) = 9.466 TEMP(K) = 862.93 PRESS = 0.0 Etot = 5.8934 EKtot = 5.1444 EPtot = 0.7490 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3556 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1046 EAMBER (non-restraint) = -0.3556 ------------------------------------------------------------------------------ NSTEP = 9467 TIME(PS) = 9.467 TEMP(K) = 840.89 PRESS = 0.0 Etot = 5.7616 EKtot = 5.0130 EPtot = 0.7485 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3565 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1050 EAMBER (non-restraint) = -0.3565 ------------------------------------------------------------------------------ NSTEP = 9468 TIME(PS) = 9.468 TEMP(K) = 832.39 PRESS = 0.0 Etot = 5.7105 EKtot = 4.9624 EPtot = 0.7482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1055 EAMBER (non-restraint) = -0.3573 ------------------------------------------------------------------------------ NSTEP = 9469 TIME(PS) = 9.469 TEMP(K) = 838.16 PRESS = 0.0 Etot = 5.7446 EKtot = 4.9968 EPtot = 0.7478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3582 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1060 EAMBER (non-restraint) = -0.3582 ------------------------------------------------------------------------------ NSTEP = 9470 TIME(PS) = 9.470 TEMP(K) = 854.20 PRESS = 0.0 Etot = 5.8400 EKtot = 5.0924 EPtot = 0.7476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3590 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1066 EAMBER (non-restraint) = -0.3590 ------------------------------------------------------------------------------ NSTEP = 9471 TIME(PS) = 9.471 TEMP(K) = 888.99 PRESS = 0.0 Etot = 6.0471 EKtot = 5.2998 EPtot = 0.7474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3599 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1073 EAMBER (non-restraint) = -0.3599 ------------------------------------------------------------------------------ NSTEP = 9472 TIME(PS) = 9.472 TEMP(K) = 895.10 PRESS = 0.0 Etot = 6.0832 EKtot = 5.3362 EPtot = 0.7470 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3608 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1078 EAMBER (non-restraint) = -0.3608 ------------------------------------------------------------------------------ NSTEP = 9473 TIME(PS) = 9.473 TEMP(K) = 887.98 PRESS = 0.0 Etot = 6.0403 EKtot = 5.2938 EPtot = 0.7465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3617 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1083 EAMBER (non-restraint) = -0.3617 ------------------------------------------------------------------------------ NSTEP = 9474 TIME(PS) = 9.474 TEMP(K) = 892.47 PRESS = 0.0 Etot = 6.0663 EKtot = 5.3205 EPtot = 0.7457 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3627 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1084 EAMBER (non-restraint) = -0.3627 ------------------------------------------------------------------------------ NSTEP = 9475 TIME(PS) = 9.475 TEMP(K) = 900.46 PRESS = 0.0 Etot = 6.1130 EKtot = 5.3682 EPtot = 0.7448 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3637 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1085 EAMBER (non-restraint) = -0.3637 ------------------------------------------------------------------------------ NSTEP = 9476 TIME(PS) = 9.476 TEMP(K) = 912.09 PRESS = 0.0 Etot = 6.1816 EKtot = 5.4375 EPtot = 0.7441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3646 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1088 EAMBER (non-restraint) = -0.3646 ------------------------------------------------------------------------------ NSTEP = 9477 TIME(PS) = 9.477 TEMP(K) = 914.54 PRESS = 0.0 Etot = 6.1952 EKtot = 5.4521 EPtot = 0.7431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3657 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1088 EAMBER (non-restraint) = -0.3657 ------------------------------------------------------------------------------ NSTEP = 9478 TIME(PS) = 9.478 TEMP(K) = 915.04 PRESS = 0.0 Etot = 6.1971 EKtot = 5.4551 EPtot = 0.7420 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3667 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1087 EAMBER (non-restraint) = -0.3667 ------------------------------------------------------------------------------ NSTEP = 9479 TIME(PS) = 9.479 TEMP(K) = 918.04 PRESS = 0.0 Etot = 6.2136 EKtot = 5.4729 EPtot = 0.7407 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3678 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1085 EAMBER (non-restraint) = -0.3678 ------------------------------------------------------------------------------ NSTEP = 9480 TIME(PS) = 9.480 TEMP(K) = 944.04 PRESS = 0.0 Etot = 6.3674 EKtot = 5.6280 EPtot = 0.7395 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3689 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1084 EAMBER (non-restraint) = -0.3689 ------------------------------------------------------------------------------ NSTEP = 9481 TIME(PS) = 9.481 TEMP(K) = 970.26 PRESS = 0.0 Etot = 6.5225 EKtot = 5.7843 EPtot = 0.7382 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3700 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1082 EAMBER (non-restraint) = -0.3700 ------------------------------------------------------------------------------ NSTEP = 9482 TIME(PS) = 9.482 TEMP(K) = 970.24 PRESS = 0.0 Etot = 6.5211 EKtot = 5.7842 EPtot = 0.7369 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3711 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1080 EAMBER (non-restraint) = -0.3711 ------------------------------------------------------------------------------ NSTEP = 9483 TIME(PS) = 9.483 TEMP(K) = 960.10 PRESS = 0.0 Etot = 6.4595 EKtot = 5.7237 EPtot = 0.7358 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3722 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1080 EAMBER (non-restraint) = -0.3722 ------------------------------------------------------------------------------ NSTEP = 9484 TIME(PS) = 9.484 TEMP(K) = 940.39 PRESS = 0.0 Etot = 6.3409 EKtot = 5.6062 EPtot = 0.7347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3732 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1080 EAMBER (non-restraint) = -0.3732 ------------------------------------------------------------------------------ NSTEP = 9485 TIME(PS) = 9.485 TEMP(K) = 920.01 PRESS = 0.0 Etot = 6.2183 EKtot = 5.4847 EPtot = 0.7336 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1079 EAMBER (non-restraint) = -0.3743 ------------------------------------------------------------------------------ NSTEP = 9486 TIME(PS) = 9.486 TEMP(K) = 922.96 PRESS = 0.0 Etot = 6.2347 EKtot = 5.5023 EPtot = 0.7324 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3753 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1078 EAMBER (non-restraint) = -0.3753 ------------------------------------------------------------------------------ NSTEP = 9487 TIME(PS) = 9.487 TEMP(K) = 930.64 PRESS = 0.0 Etot = 6.2793 EKtot = 5.5481 EPtot = 0.7312 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3764 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1076 EAMBER (non-restraint) = -0.3764 ------------------------------------------------------------------------------ NSTEP = 9488 TIME(PS) = 9.488 TEMP(K) = 936.78 PRESS = 0.0 Etot = 6.3147 EKtot = 5.5847 EPtot = 0.7300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3775 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1075 EAMBER (non-restraint) = -0.3775 ------------------------------------------------------------------------------ NSTEP = 9489 TIME(PS) = 9.489 TEMP(K) = 937.04 PRESS = 0.0 Etot = 6.3149 EKtot = 5.5863 EPtot = 0.7287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3786 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1073 EAMBER (non-restraint) = -0.3786 ------------------------------------------------------------------------------ NSTEP = 9490 TIME(PS) = 9.490 TEMP(K) = 928.19 PRESS = 0.0 Etot = 6.2607 EKtot = 5.5335 EPtot = 0.7272 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3797 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1069 EAMBER (non-restraint) = -0.3797 ------------------------------------------------------------------------------ NSTEP = 9491 TIME(PS) = 9.491 TEMP(K) = 919.82 PRESS = 0.0 Etot = 6.2093 EKtot = 5.4836 EPtot = 0.7257 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3808 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1065 EAMBER (non-restraint) = -0.3808 ------------------------------------------------------------------------------ NSTEP = 9492 TIME(PS) = 9.492 TEMP(K) = 900.85 PRESS = 0.0 Etot = 6.0946 EKtot = 5.3705 EPtot = 0.7242 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3819 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1061 EAMBER (non-restraint) = -0.3819 ------------------------------------------------------------------------------ NSTEP = 9493 TIME(PS) = 9.493 TEMP(K) = 884.76 PRESS = 0.0 Etot = 5.9971 EKtot = 5.2746 EPtot = 0.7226 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3831 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1057 EAMBER (non-restraint) = -0.3831 ------------------------------------------------------------------------------ NSTEP = 9494 TIME(PS) = 9.494 TEMP(K) = 875.77 PRESS = 0.0 Etot = 5.9420 EKtot = 5.2210 EPtot = 0.7210 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3842 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1052 EAMBER (non-restraint) = -0.3842 ------------------------------------------------------------------------------ NSTEP = 9495 TIME(PS) = 9.495 TEMP(K) = 888.27 PRESS = 0.0 Etot = 6.0148 EKtot = 5.2955 EPtot = 0.7193 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3853 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1046 EAMBER (non-restraint) = -0.3853 ------------------------------------------------------------------------------ NSTEP = 9496 TIME(PS) = 9.496 TEMP(K) = 909.40 PRESS = 0.0 Etot = 6.1390 EKtot = 5.4214 EPtot = 0.7175 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3865 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1041 EAMBER (non-restraint) = -0.3865 ------------------------------------------------------------------------------ NSTEP = 9497 TIME(PS) = 9.497 TEMP(K) = 919.39 PRESS = 0.0 Etot = 6.1967 EKtot = 5.4810 EPtot = 0.7157 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3877 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1034 EAMBER (non-restraint) = -0.3877 ------------------------------------------------------------------------------ NSTEP = 9498 TIME(PS) = 9.498 TEMP(K) = 936.03 PRESS = 0.0 Etot = 6.2941 EKtot = 5.5802 EPtot = 0.7139 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3889 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1028 EAMBER (non-restraint) = -0.3889 ------------------------------------------------------------------------------ NSTEP = 9499 TIME(PS) = 9.499 TEMP(K) = 954.38 PRESS = 0.0 Etot = 6.4019 EKtot = 5.6896 EPtot = 0.7123 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3901 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1024 EAMBER (non-restraint) = -0.3901 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 9.500 TEMP(K) = 940.98 PRESS = 0.0 Etot = 6.3204 EKtot = 5.6097 EPtot = 0.7107 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3913 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1019 EAMBER (non-restraint) = -0.3913 ------------------------------------------------------------------------------ NSTEP = 9501 TIME(PS) = 9.501 TEMP(K) = 932.90 PRESS = 0.0 Etot = 6.2707 EKtot = 5.5616 EPtot = 0.7091 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3924 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1015 EAMBER (non-restraint) = -0.3924 ------------------------------------------------------------------------------ NSTEP = 9502 TIME(PS) = 9.502 TEMP(K) = 950.55 PRESS = 0.0 Etot = 6.3743 EKtot = 5.6667 EPtot = 0.7076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3936 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1011 EAMBER (non-restraint) = -0.3936 ------------------------------------------------------------------------------ NSTEP = 9503 TIME(PS) = 9.503 TEMP(K) = 969.83 PRESS = 0.0 Etot = 6.4878 EKtot = 5.7817 EPtot = 0.7061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3947 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1008 EAMBER (non-restraint) = -0.3947 ------------------------------------------------------------------------------ NSTEP = 9504 TIME(PS) = 9.504 TEMP(K) = 964.19 PRESS = 0.0 Etot = 6.4525 EKtot = 5.7481 EPtot = 0.7044 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3959 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1003 EAMBER (non-restraint) = -0.3959 ------------------------------------------------------------------------------ NSTEP = 9505 TIME(PS) = 9.505 TEMP(K) = 938.45 PRESS = 0.0 Etot = 6.2974 EKtot = 5.5946 EPtot = 0.7028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3970 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0998 EAMBER (non-restraint) = -0.3970 ------------------------------------------------------------------------------ NSTEP = 9506 TIME(PS) = 9.506 TEMP(K) = 929.18 PRESS = 0.0 Etot = 6.2403 EKtot = 5.5394 EPtot = 0.7009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3982 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0991 EAMBER (non-restraint) = -0.3982 ------------------------------------------------------------------------------ NSTEP = 9507 TIME(PS) = 9.507 TEMP(K) = 921.99 PRESS = 0.0 Etot = 6.1955 EKtot = 5.4965 EPtot = 0.6990 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0984 EAMBER (non-restraint) = -0.3994 ------------------------------------------------------------------------------ NSTEP = 9508 TIME(PS) = 9.508 TEMP(K) = 917.90 PRESS = 0.0 Etot = 6.1690 EKtot = 5.4721 EPtot = 0.6969 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4006 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0975 EAMBER (non-restraint) = -0.4006 ------------------------------------------------------------------------------ NSTEP = 9509 TIME(PS) = 9.509 TEMP(K) = 928.92 PRESS = 0.0 Etot = 6.2328 EKtot = 5.5378 EPtot = 0.6949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4018 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0967 EAMBER (non-restraint) = -0.4018 ------------------------------------------------------------------------------ NSTEP = 9510 TIME(PS) = 9.510 TEMP(K) = 954.61 PRESS = 0.0 Etot = 6.3840 EKtot = 5.6910 EPtot = 0.6930 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4030 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0959 EAMBER (non-restraint) = -0.4030 ------------------------------------------------------------------------------ NSTEP = 9511 TIME(PS) = 9.511 TEMP(K) = 977.18 PRESS = 0.0 Etot = 6.5166 EKtot = 5.8255 EPtot = 0.6910 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4042 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0952 EAMBER (non-restraint) = -0.4042 ------------------------------------------------------------------------------ NSTEP = 9512 TIME(PS) = 9.512 TEMP(K) = 980.83 PRESS = 0.0 Etot = 6.5363 EKtot = 5.8473 EPtot = 0.6890 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4054 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0944 EAMBER (non-restraint) = -0.4054 ------------------------------------------------------------------------------ NSTEP = 9513 TIME(PS) = 9.513 TEMP(K) = 979.54 PRESS = 0.0 Etot = 6.5265 EKtot = 5.8396 EPtot = 0.6869 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0935 EAMBER (non-restraint) = -0.4065 ------------------------------------------------------------------------------ NSTEP = 9514 TIME(PS) = 9.514 TEMP(K) = 989.29 PRESS = 0.0 Etot = 6.5825 EKtot = 5.8977 EPtot = 0.6848 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0926 EAMBER (non-restraint) = -0.4077 ------------------------------------------------------------------------------ NSTEP = 9515 TIME(PS) = 9.515 TEMP(K) = 986.86 PRESS = 0.0 Etot = 6.5662 EKtot = 5.8832 EPtot = 0.6829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4089 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0918 EAMBER (non-restraint) = -0.4089 ------------------------------------------------------------------------------ NSTEP = 9516 TIME(PS) = 9.516 TEMP(K) = 985.92 PRESS = 0.0 Etot = 6.5587 EKtot = 5.8776 EPtot = 0.6811 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4100 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0910 EAMBER (non-restraint) = -0.4100 ------------------------------------------------------------------------------ NSTEP = 9517 TIME(PS) = 9.517 TEMP(K) = 982.38 PRESS = 0.0 Etot = 6.5359 EKtot = 5.8565 EPtot = 0.6794 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4111 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0905 EAMBER (non-restraint) = -0.4111 ------------------------------------------------------------------------------ NSTEP = 9518 TIME(PS) = 9.518 TEMP(K) = 965.44 PRESS = 0.0 Etot = 6.4330 EKtot = 5.7556 EPtot = 0.6775 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4122 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0897 EAMBER (non-restraint) = -0.4122 ------------------------------------------------------------------------------ NSTEP = 9519 TIME(PS) = 9.519 TEMP(K) = 972.09 PRESS = 0.0 Etot = 6.4708 EKtot = 5.7952 EPtot = 0.6756 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4133 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0889 EAMBER (non-restraint) = -0.4133 ------------------------------------------------------------------------------ NSTEP = 9520 TIME(PS) = 9.520 TEMP(K) = 1005.36 PRESS = 0.0 Etot = 6.6672 EKtot = 5.9935 EPtot = 0.6736 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4145 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0881 EAMBER (non-restraint) = -0.4145 ------------------------------------------------------------------------------ NSTEP = 9521 TIME(PS) = 9.521 TEMP(K) = 1038.48 PRESS = 0.0 Etot = 6.8625 EKtot = 6.1910 EPtot = 0.6716 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0872 EAMBER (non-restraint) = -0.4156 ------------------------------------------------------------------------------ NSTEP = 9522 TIME(PS) = 9.522 TEMP(K) = 1049.32 PRESS = 0.0 Etot = 6.9248 EKtot = 6.2556 EPtot = 0.6692 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4169 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0860 EAMBER (non-restraint) = -0.4169 ------------------------------------------------------------------------------ NSTEP = 9523 TIME(PS) = 9.523 TEMP(K) = 1073.74 PRESS = 0.0 Etot = 7.0679 EKtot = 6.4012 EPtot = 0.6667 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4181 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0848 EAMBER (non-restraint) = -0.4181 ------------------------------------------------------------------------------ NSTEP = 9524 TIME(PS) = 9.524 TEMP(K) = 1081.88 PRESS = 0.0 Etot = 7.1138 EKtot = 6.4497 EPtot = 0.6641 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4194 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0834 EAMBER (non-restraint) = -0.4194 ------------------------------------------------------------------------------ NSTEP = 9525 TIME(PS) = 9.525 TEMP(K) = 1075.75 PRESS = 0.0 Etot = 7.0747 EKtot = 6.4132 EPtot = 0.6615 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4206 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0822 EAMBER (non-restraint) = -0.4206 ------------------------------------------------------------------------------ NSTEP = 9526 TIME(PS) = 9.526 TEMP(K) = 1085.35 PRESS = 0.0 Etot = 7.1293 EKtot = 6.4704 EPtot = 0.6589 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0808 EAMBER (non-restraint) = -0.4219 ------------------------------------------------------------------------------ NSTEP = 9527 TIME(PS) = 9.527 TEMP(K) = 1102.49 PRESS = 0.0 Etot = 7.2288 EKtot = 6.5726 EPtot = 0.6562 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0794 EAMBER (non-restraint) = -0.4232 ------------------------------------------------------------------------------ NSTEP = 9528 TIME(PS) = 9.528 TEMP(K) = 1113.21 PRESS = 0.0 Etot = 7.2899 EKtot = 6.6365 EPtot = 0.6535 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4245 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0780 EAMBER (non-restraint) = -0.4245 ------------------------------------------------------------------------------ NSTEP = 9529 TIME(PS) = 9.529 TEMP(K) = 1092.55 PRESS = 0.0 Etot = 7.1641 EKtot = 6.5133 EPtot = 0.6508 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4258 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0766 EAMBER (non-restraint) = -0.4258 ------------------------------------------------------------------------------ NSTEP = 9530 TIME(PS) = 9.530 TEMP(K) = 1088.51 PRESS = 0.0 Etot = 7.1372 EKtot = 6.4893 EPtot = 0.6479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0750 EAMBER (non-restraint) = -0.4271 ------------------------------------------------------------------------------ NSTEP = 9531 TIME(PS) = 9.531 TEMP(K) = 1111.79 PRESS = 0.0 Etot = 7.2730 EKtot = 6.6280 EPtot = 0.6450 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0734 EAMBER (non-restraint) = -0.4284 ------------------------------------------------------------------------------ NSTEP = 9532 TIME(PS) = 9.532 TEMP(K) = 1118.64 PRESS = 0.0 Etot = 7.3111 EKtot = 6.6689 EPtot = 0.6422 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0719 EAMBER (non-restraint) = -0.4297 ------------------------------------------------------------------------------ NSTEP = 9533 TIME(PS) = 9.533 TEMP(K) = 1138.67 PRESS = 0.0 Etot = 7.4276 EKtot = 6.7883 EPtot = 0.6393 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4310 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0703 EAMBER (non-restraint) = -0.4310 ------------------------------------------------------------------------------ NSTEP = 9534 TIME(PS) = 9.534 TEMP(K) = 1169.55 PRESS = 0.0 Etot = 7.6088 EKtot = 6.9724 EPtot = 0.6364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4324 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0688 EAMBER (non-restraint) = -0.4324 ------------------------------------------------------------------------------ NSTEP = 9535 TIME(PS) = 9.535 TEMP(K) = 1181.11 PRESS = 0.0 Etot = 7.6747 EKtot = 7.0413 EPtot = 0.6335 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0671 EAMBER (non-restraint) = -0.4337 ------------------------------------------------------------------------------ NSTEP = 9536 TIME(PS) = 9.536 TEMP(K) = 1189.27 PRESS = 0.0 Etot = 7.7202 EKtot = 7.0899 EPtot = 0.6303 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4350 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0653 EAMBER (non-restraint) = -0.4350 ------------------------------------------------------------------------------ NSTEP = 9537 TIME(PS) = 9.537 TEMP(K) = 1192.36 PRESS = 0.0 Etot = 7.7354 EKtot = 7.1084 EPtot = 0.6271 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4364 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0634 EAMBER (non-restraint) = -0.4364 ------------------------------------------------------------------------------ NSTEP = 9538 TIME(PS) = 9.538 TEMP(K) = 1202.29 PRESS = 0.0 Etot = 7.7914 EKtot = 7.1676 EPtot = 0.6238 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0615 EAMBER (non-restraint) = -0.4377 ------------------------------------------------------------------------------ NSTEP = 9539 TIME(PS) = 9.539 TEMP(K) = 1196.95 PRESS = 0.0 Etot = 7.7562 EKtot = 7.1357 EPtot = 0.6205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0595 EAMBER (non-restraint) = -0.4390 ------------------------------------------------------------------------------ NSTEP = 9540 TIME(PS) = 9.540 TEMP(K) = 1168.22 PRESS = 0.0 Etot = 7.5816 EKtot = 6.9645 EPtot = 0.6172 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0575 EAMBER (non-restraint) = -0.4403 ------------------------------------------------------------------------------ NSTEP = 9541 TIME(PS) = 9.541 TEMP(K) = 1153.04 PRESS = 0.0 Etot = 7.4882 EKtot = 6.8739 EPtot = 0.6143 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4416 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0559 EAMBER (non-restraint) = -0.4416 ------------------------------------------------------------------------------ NSTEP = 9542 TIME(PS) = 9.542 TEMP(K) = 1141.35 PRESS = 0.0 Etot = 7.4157 EKtot = 6.8043 EPtot = 0.6114 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4428 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0542 EAMBER (non-restraint) = -0.4428 ------------------------------------------------------------------------------ NSTEP = 9543 TIME(PS) = 9.543 TEMP(K) = 1116.68 PRESS = 0.0 Etot = 7.2657 EKtot = 6.6572 EPtot = 0.6085 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4440 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0525 EAMBER (non-restraint) = -0.4440 ------------------------------------------------------------------------------ NSTEP = 9544 TIME(PS) = 9.544 TEMP(K) = 1110.66 PRESS = 0.0 Etot = 7.2269 EKtot = 6.6213 EPtot = 0.6056 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4452 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0509 EAMBER (non-restraint) = -0.4452 ------------------------------------------------------------------------------ NSTEP = 9545 TIME(PS) = 9.545 TEMP(K) = 1110.47 PRESS = 0.0 Etot = 7.2228 EKtot = 6.6201 EPtot = 0.6026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4465 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0491 EAMBER (non-restraint) = -0.4465 ------------------------------------------------------------------------------ NSTEP = 9546 TIME(PS) = 9.546 TEMP(K) = 1099.82 PRESS = 0.0 Etot = 7.1564 EKtot = 6.5567 EPtot = 0.5997 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0475 EAMBER (non-restraint) = -0.4478 ------------------------------------------------------------------------------ NSTEP = 9547 TIME(PS) = 9.547 TEMP(K) = 1107.85 PRESS = 0.0 Etot = 7.2011 EKtot = 6.6045 EPtot = 0.5966 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4490 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0456 EAMBER (non-restraint) = -0.4490 ------------------------------------------------------------------------------ NSTEP = 9548 TIME(PS) = 9.548 TEMP(K) = 1111.68 PRESS = 0.0 Etot = 7.2208 EKtot = 6.6274 EPtot = 0.5934 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4503 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0437 EAMBER (non-restraint) = -0.4503 ------------------------------------------------------------------------------ NSTEP = 9549 TIME(PS) = 9.549 TEMP(K) = 1113.58 PRESS = 0.0 Etot = 7.2291 EKtot = 6.6387 EPtot = 0.5904 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4515 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0420 EAMBER (non-restraint) = -0.4515 ------------------------------------------------------------------------------ NSTEP = 9550 TIME(PS) = 9.550 TEMP(K) = 1117.74 PRESS = 0.0 Etot = 7.2509 EKtot = 6.6635 EPtot = 0.5875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4527 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0402 EAMBER (non-restraint) = -0.4527 ------------------------------------------------------------------------------ NSTEP = 9551 TIME(PS) = 9.551 TEMP(K) = 1129.04 PRESS = 0.0 Etot = 7.3154 EKtot = 6.7309 EPtot = 0.5845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4540 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0384 EAMBER (non-restraint) = -0.4540 ------------------------------------------------------------------------------ NSTEP = 9552 TIME(PS) = 9.552 TEMP(K) = 1138.69 PRESS = 0.0 Etot = 7.3698 EKtot = 6.7884 EPtot = 0.5814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4551 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0365 EAMBER (non-restraint) = -0.4551 ------------------------------------------------------------------------------ NSTEP = 9553 TIME(PS) = 9.553 TEMP(K) = 1129.17 PRESS = 0.0 Etot = 7.3098 EKtot = 6.7316 EPtot = 0.5781 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4563 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0345 EAMBER (non-restraint) = -0.4563 ------------------------------------------------------------------------------ NSTEP = 9554 TIME(PS) = 9.554 TEMP(K) = 1121.01 PRESS = 0.0 Etot = 7.2580 EKtot = 6.6830 EPtot = 0.5750 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4575 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0325 EAMBER (non-restraint) = -0.4575 ------------------------------------------------------------------------------ NSTEP = 9555 TIME(PS) = 9.555 TEMP(K) = 1107.10 PRESS = 0.0 Etot = 7.1718 EKtot = 6.6000 EPtot = 0.5718 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4587 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0305 EAMBER (non-restraint) = -0.4587 ------------------------------------------------------------------------------ NSTEP = 9556 TIME(PS) = 9.556 TEMP(K) = 1107.98 PRESS = 0.0 Etot = 7.1737 EKtot = 6.6053 EPtot = 0.5684 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4599 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0283 EAMBER (non-restraint) = -0.4599 ------------------------------------------------------------------------------ NSTEP = 9557 TIME(PS) = 9.557 TEMP(K) = 1123.94 PRESS = 0.0 Etot = 7.2655 EKtot = 6.7005 EPtot = 0.5650 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4610 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0261 EAMBER (non-restraint) = -0.4610 ------------------------------------------------------------------------------ NSTEP = 9558 TIME(PS) = 9.558 TEMP(K) = 1119.66 PRESS = 0.0 Etot = 7.2367 EKtot = 6.6749 EPtot = 0.5618 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4622 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0240 EAMBER (non-restraint) = -0.4622 ------------------------------------------------------------------------------ NSTEP = 9559 TIME(PS) = 9.559 TEMP(K) = 1118.45 PRESS = 0.0 Etot = 7.2261 EKtot = 6.6677 EPtot = 0.5584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4634 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0218 EAMBER (non-restraint) = -0.4634 ------------------------------------------------------------------------------ NSTEP = 9560 TIME(PS) = 9.560 TEMP(K) = 1100.86 PRESS = 0.0 Etot = 7.1180 EKtot = 6.5629 EPtot = 0.5551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4645 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0197 EAMBER (non-restraint) = -0.4645 ------------------------------------------------------------------------------ NSTEP = 9561 TIME(PS) = 9.561 TEMP(K) = 1089.85 PRESS = 0.0 Etot = 7.0490 EKtot = 6.4972 EPtot = 0.5518 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4657 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0175 EAMBER (non-restraint) = -0.4657 ------------------------------------------------------------------------------ NSTEP = 9562 TIME(PS) = 9.562 TEMP(K) = 1124.07 PRESS = 0.0 Etot = 7.2496 EKtot = 6.7012 EPtot = 0.5484 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4668 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0151 EAMBER (non-restraint) = -0.4668 ------------------------------------------------------------------------------ NSTEP = 9563 TIME(PS) = 9.563 TEMP(K) = 1147.80 PRESS = 0.0 Etot = 7.3876 EKtot = 6.8427 EPtot = 0.5449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4679 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0127 EAMBER (non-restraint) = -0.4679 ------------------------------------------------------------------------------ NSTEP = 9564 TIME(PS) = 9.564 TEMP(K) = 1145.11 PRESS = 0.0 Etot = 7.3683 EKtot = 6.8266 EPtot = 0.5417 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4690 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0106 EAMBER (non-restraint) = -0.4690 ------------------------------------------------------------------------------ NSTEP = 9565 TIME(PS) = 9.565 TEMP(K) = 1123.38 PRESS = 0.0 Etot = 7.2355 EKtot = 6.6971 EPtot = 0.5384 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4701 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0085 EAMBER (non-restraint) = -0.4701 ------------------------------------------------------------------------------ NSTEP = 9566 TIME(PS) = 9.566 TEMP(K) = 1126.64 PRESS = 0.0 Etot = 7.2519 EKtot = 6.7165 EPtot = 0.5354 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4711 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0065 EAMBER (non-restraint) = -0.4711 ------------------------------------------------------------------------------ NSTEP = 9567 TIME(PS) = 9.567 TEMP(K) = 1155.49 PRESS = 0.0 Etot = 7.4208 EKtot = 6.8885 EPtot = 0.5323 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4722 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0045 EAMBER (non-restraint) = -0.4722 ------------------------------------------------------------------------------ NSTEP = 9568 TIME(PS) = 9.568 TEMP(K) = 1186.08 PRESS = 0.0 Etot = 7.5999 EKtot = 7.0709 EPtot = 0.5290 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4733 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0023 EAMBER (non-restraint) = -0.4733 ------------------------------------------------------------------------------ NSTEP = 9569 TIME(PS) = 9.569 TEMP(K) = 1173.96 PRESS = 0.0 Etot = 7.5245 EKtot = 6.9987 EPtot = 0.5258 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4744 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0002 EAMBER (non-restraint) = -0.4744 ------------------------------------------------------------------------------ NSTEP = 9570 TIME(PS) = 9.570 TEMP(K) = 1147.25 PRESS = 0.0 Etot = 7.3621 EKtot = 6.8394 EPtot = 0.5227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4755 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9982 EAMBER (non-restraint) = -0.4755 ------------------------------------------------------------------------------ NSTEP = 9571 TIME(PS) = 9.571 TEMP(K) = 1137.73 PRESS = 0.0 Etot = 7.3025 EKtot = 6.7826 EPtot = 0.5199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4765 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9964 EAMBER (non-restraint) = -0.4765 ------------------------------------------------------------------------------ NSTEP = 9572 TIME(PS) = 9.572 TEMP(K) = 1115.66 PRESS = 0.0 Etot = 7.1682 EKtot = 6.6511 EPtot = 0.5171 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4776 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9947 EAMBER (non-restraint) = -0.4776 ------------------------------------------------------------------------------ NSTEP = 9573 TIME(PS) = 9.573 TEMP(K) = 1103.09 PRESS = 0.0 Etot = 7.0905 EKtot = 6.5762 EPtot = 0.5143 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4786 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9929 EAMBER (non-restraint) = -0.4786 ------------------------------------------------------------------------------ NSTEP = 9574 TIME(PS) = 9.574 TEMP(K) = 1097.63 PRESS = 0.0 Etot = 7.0550 EKtot = 6.5436 EPtot = 0.5114 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4796 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9909 EAMBER (non-restraint) = -0.4796 ------------------------------------------------------------------------------ NSTEP = 9575 TIME(PS) = 9.575 TEMP(K) = 1118.57 PRESS = 0.0 Etot = 7.1770 EKtot = 6.6684 EPtot = 0.5085 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4806 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9891 EAMBER (non-restraint) = -0.4806 ------------------------------------------------------------------------------ NSTEP = 9576 TIME(PS) = 9.576 TEMP(K) = 1165.63 PRESS = 0.0 Etot = 7.4546 EKtot = 6.9490 EPtot = 0.5056 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9871 EAMBER (non-restraint) = -0.4815 ------------------------------------------------------------------------------ NSTEP = 9577 TIME(PS) = 9.577 TEMP(K) = 1199.26 PRESS = 0.0 Etot = 7.6522 EKtot = 7.1495 EPtot = 0.5027 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4825 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9852 EAMBER (non-restraint) = -0.4825 ------------------------------------------------------------------------------ NSTEP = 9578 TIME(PS) = 9.578 TEMP(K) = 1199.64 PRESS = 0.0 Etot = 7.6516 EKtot = 7.1517 EPtot = 0.4999 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4835 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9833 EAMBER (non-restraint) = -0.4835 ------------------------------------------------------------------------------ NSTEP = 9579 TIME(PS) = 9.579 TEMP(K) = 1193.65 PRESS = 0.0 Etot = 7.6133 EKtot = 7.1161 EPtot = 0.4972 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4844 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9816 EAMBER (non-restraint) = -0.4844 ------------------------------------------------------------------------------ NSTEP = 9580 TIME(PS) = 9.580 TEMP(K) = 1184.00 PRESS = 0.0 Etot = 7.5530 EKtot = 7.0585 EPtot = 0.4945 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4853 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9798 EAMBER (non-restraint) = -0.4853 ------------------------------------------------------------------------------ NSTEP = 9581 TIME(PS) = 9.581 TEMP(K) = 1176.09 PRESS = 0.0 Etot = 7.5032 EKtot = 7.0114 EPtot = 0.4919 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4862 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9780 EAMBER (non-restraint) = -0.4862 ------------------------------------------------------------------------------ NSTEP = 9582 TIME(PS) = 9.582 TEMP(K) = 1150.88 PRESS = 0.0 Etot = 7.3502 EKtot = 6.8611 EPtot = 0.4891 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4871 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9762 EAMBER (non-restraint) = -0.4871 ------------------------------------------------------------------------------ NSTEP = 9583 TIME(PS) = 9.583 TEMP(K) = 1101.12 PRESS = 0.0 Etot = 7.0511 EKtot = 6.5644 EPtot = 0.4867 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4879 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9746 EAMBER (non-restraint) = -0.4879 ------------------------------------------------------------------------------ NSTEP = 9584 TIME(PS) = 9.584 TEMP(K) = 1074.67 PRESS = 0.0 Etot = 6.8909 EKtot = 6.4067 EPtot = 0.4841 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4887 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9728 EAMBER (non-restraint) = -0.4887 ------------------------------------------------------------------------------ NSTEP = 9585 TIME(PS) = 9.585 TEMP(K) = 1079.13 PRESS = 0.0 Etot = 6.9147 EKtot = 6.4333 EPtot = 0.4814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4895 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9709 EAMBER (non-restraint) = -0.4895 ------------------------------------------------------------------------------ NSTEP = 9586 TIME(PS) = 9.586 TEMP(K) = 1085.90 PRESS = 0.0 Etot = 6.9522 EKtot = 6.4736 EPtot = 0.4786 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4902 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9688 EAMBER (non-restraint) = -0.4902 ------------------------------------------------------------------------------ NSTEP = 9587 TIME(PS) = 9.587 TEMP(K) = 1058.13 PRESS = 0.0 Etot = 6.7839 EKtot = 6.3081 EPtot = 0.4757 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4910 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9667 EAMBER (non-restraint) = -0.4910 ------------------------------------------------------------------------------ NSTEP = 9588 TIME(PS) = 9.588 TEMP(K) = 1033.33 PRESS = 0.0 Etot = 6.6333 EKtot = 6.1603 EPtot = 0.4730 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4917 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9647 EAMBER (non-restraint) = -0.4917 ------------------------------------------------------------------------------ NSTEP = 9589 TIME(PS) = 9.589 TEMP(K) = 1000.93 PRESS = 0.0 Etot = 6.4375 EKtot = 5.9671 EPtot = 0.4704 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4923 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9627 EAMBER (non-restraint) = -0.4923 ------------------------------------------------------------------------------ NSTEP = 9590 TIME(PS) = 9.590 TEMP(K) = 986.97 PRESS = 0.0 Etot = 6.3519 EKtot = 5.8839 EPtot = 0.4680 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4930 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9609 EAMBER (non-restraint) = -0.4930 ------------------------------------------------------------------------------ NSTEP = 9591 TIME(PS) = 9.591 TEMP(K) = 1001.72 PRESS = 0.0 Etot = 6.4374 EKtot = 5.9718 EPtot = 0.4656 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4936 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9592 EAMBER (non-restraint) = -0.4936 ------------------------------------------------------------------------------ NSTEP = 9592 TIME(PS) = 9.592 TEMP(K) = 1008.72 PRESS = 0.0 Etot = 6.4767 EKtot = 6.0136 EPtot = 0.4632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4941 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9573 EAMBER (non-restraint) = -0.4941 ------------------------------------------------------------------------------ NSTEP = 9593 TIME(PS) = 9.593 TEMP(K) = 1024.98 PRESS = 0.0 Etot = 6.5713 EKtot = 6.1105 EPtot = 0.4608 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4947 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9555 EAMBER (non-restraint) = -0.4947 ------------------------------------------------------------------------------ NSTEP = 9594 TIME(PS) = 9.594 TEMP(K) = 1049.89 PRESS = 0.0 Etot = 6.7173 EKtot = 6.2590 EPtot = 0.4583 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4952 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9535 EAMBER (non-restraint) = -0.4952 ------------------------------------------------------------------------------ NSTEP = 9595 TIME(PS) = 9.595 TEMP(K) = 1057.80 PRESS = 0.0 Etot = 6.7620 EKtot = 6.3061 EPtot = 0.4559 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4958 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9516 EAMBER (non-restraint) = -0.4958 ------------------------------------------------------------------------------ NSTEP = 9596 TIME(PS) = 9.596 TEMP(K) = 1058.75 PRESS = 0.0 Etot = 6.7653 EKtot = 6.3118 EPtot = 0.4535 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4963 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9498 EAMBER (non-restraint) = -0.4963 ------------------------------------------------------------------------------ NSTEP = 9597 TIME(PS) = 9.597 TEMP(K) = 1066.45 PRESS = 0.0 Etot = 6.8088 EKtot = 6.3577 EPtot = 0.4511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9478 EAMBER (non-restraint) = -0.4967 ------------------------------------------------------------------------------ NSTEP = 9598 TIME(PS) = 9.598 TEMP(K) = 1072.81 PRESS = 0.0 Etot = 6.8443 EKtot = 6.3957 EPtot = 0.4486 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9458 EAMBER (non-restraint) = -0.4972 ------------------------------------------------------------------------------ NSTEP = 9599 TIME(PS) = 9.599 TEMP(K) = 1066.96 PRESS = 0.0 Etot = 6.8069 EKtot = 6.3608 EPtot = 0.4461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4976 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9438 EAMBER (non-restraint) = -0.4976 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 9.600 TEMP(K) = 1056.62 PRESS = 0.0 Etot = 6.7427 EKtot = 6.2991 EPtot = 0.4435 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4980 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9416 EAMBER (non-restraint) = -0.4980 ------------------------------------------------------------------------------ NSTEP = 9601 TIME(PS) = 9.601 TEMP(K) = 1067.39 PRESS = 0.0 Etot = 6.8042 EKtot = 6.3633 EPtot = 0.4409 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4984 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9393 EAMBER (non-restraint) = -0.4984 ------------------------------------------------------------------------------ NSTEP = 9602 TIME(PS) = 9.602 TEMP(K) = 1079.51 PRESS = 0.0 Etot = 6.8739 EKtot = 6.4356 EPtot = 0.4383 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9370 EAMBER (non-restraint) = -0.4987 ------------------------------------------------------------------------------ NSTEP = 9603 TIME(PS) = 9.603 TEMP(K) = 1095.87 PRESS = 0.0 Etot = 6.9688 EKtot = 6.5331 EPtot = 0.4357 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4990 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9347 EAMBER (non-restraint) = -0.4990 ------------------------------------------------------------------------------ NSTEP = 9604 TIME(PS) = 9.604 TEMP(K) = 1157.98 PRESS = 0.0 Etot = 7.3365 EKtot = 6.9034 EPtot = 0.4331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4993 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9324 EAMBER (non-restraint) = -0.4993 ------------------------------------------------------------------------------ NSTEP = 9605 TIME(PS) = 9.605 TEMP(K) = 1187.36 PRESS = 0.0 Etot = 7.5092 EKtot = 7.0785 EPtot = 0.4307 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4995 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9302 EAMBER (non-restraint) = -0.4995 ------------------------------------------------------------------------------ NSTEP = 9606 TIME(PS) = 9.606 TEMP(K) = 1152.24 PRESS = 0.0 Etot = 7.2974 EKtot = 6.8692 EPtot = 0.4282 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4997 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9279 EAMBER (non-restraint) = -0.4997 ------------------------------------------------------------------------------ NSTEP = 9607 TIME(PS) = 9.607 TEMP(K) = 1145.23 PRESS = 0.0 Etot = 7.2533 EKtot = 6.8274 EPtot = 0.4259 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9257 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 9608 TIME(PS) = 9.608 TEMP(K) = 1138.41 PRESS = 0.0 Etot = 7.2102 EKtot = 6.7867 EPtot = 0.4235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9234 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 9609 TIME(PS) = 9.609 TEMP(K) = 1119.67 PRESS = 0.0 Etot = 7.0963 EKtot = 6.6750 EPtot = 0.4213 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9213 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 9610 TIME(PS) = 9.610 TEMP(K) = 1121.78 PRESS = 0.0 Etot = 7.1067 EKtot = 6.6876 EPtot = 0.4191 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9191 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 9611 TIME(PS) = 9.611 TEMP(K) = 1124.58 PRESS = 0.0 Etot = 7.1212 EKtot = 6.7043 EPtot = 0.4169 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.5000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9169 EAMBER (non-restraint) = -0.5000 ------------------------------------------------------------------------------ NSTEP = 9612 TIME(PS) = 9.612 TEMP(K) = 1126.06 PRESS = 0.0 Etot = 7.1280 EKtot = 6.7131 EPtot = 0.4149 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9148 EAMBER (non-restraint) = -0.4999 ------------------------------------------------------------------------------ NSTEP = 9613 TIME(PS) = 9.613 TEMP(K) = 1103.40 PRESS = 0.0 Etot = 6.9909 EKtot = 6.5780 EPtot = 0.4129 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9127 EAMBER (non-restraint) = -0.4998 ------------------------------------------------------------------------------ NSTEP = 9614 TIME(PS) = 9.614 TEMP(K) = 1072.73 PRESS = 0.0 Etot = 6.8062 EKtot = 6.3952 EPtot = 0.4111 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9107 EAMBER (non-restraint) = -0.4996 ------------------------------------------------------------------------------ NSTEP = 9615 TIME(PS) = 9.615 TEMP(K) = 1077.25 PRESS = 0.0 Etot = 6.8313 EKtot = 6.4221 EPtot = 0.4092 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9086 EAMBER (non-restraint) = -0.4994 ------------------------------------------------------------------------------ NSTEP = 9616 TIME(PS) = 9.616 TEMP(K) = 1063.03 PRESS = 0.0 Etot = 6.7448 EKtot = 6.3373 EPtot = 0.4075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4991 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9066 EAMBER (non-restraint) = -0.4991 ------------------------------------------------------------------------------ NSTEP = 9617 TIME(PS) = 9.617 TEMP(K) = 1046.45 PRESS = 0.0 Etot = 6.6445 EKtot = 6.2385 EPtot = 0.4060 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9048 EAMBER (non-restraint) = -0.4989 ------------------------------------------------------------------------------ NSTEP = 9618 TIME(PS) = 9.618 TEMP(K) = 1048.62 PRESS = 0.0 Etot = 6.6559 EKtot = 6.2514 EPtot = 0.4045 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4985 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9030 EAMBER (non-restraint) = -0.4985 ------------------------------------------------------------------------------ NSTEP = 9619 TIME(PS) = 9.619 TEMP(K) = 1048.41 PRESS = 0.0 Etot = 6.6534 EKtot = 6.2502 EPtot = 0.4032 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4981 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9013 EAMBER (non-restraint) = -0.4981 ------------------------------------------------------------------------------ NSTEP = 9620 TIME(PS) = 9.620 TEMP(K) = 1068.34 PRESS = 0.0 Etot = 6.7710 EKtot = 6.3690 EPtot = 0.4020 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4977 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8997 EAMBER (non-restraint) = -0.4977 ------------------------------------------------------------------------------ NSTEP = 9621 TIME(PS) = 9.621 TEMP(K) = 1092.25 PRESS = 0.0 Etot = 6.9122 EKtot = 6.5116 EPtot = 0.4006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8979 EAMBER (non-restraint) = -0.4972 ------------------------------------------------------------------------------ NSTEP = 9622 TIME(PS) = 9.622 TEMP(K) = 1092.04 PRESS = 0.0 Etot = 6.9096 EKtot = 6.5103 EPtot = 0.3994 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8961 EAMBER (non-restraint) = -0.4967 ------------------------------------------------------------------------------ NSTEP = 9623 TIME(PS) = 9.623 TEMP(K) = 1075.34 PRESS = 0.0 Etot = 6.8087 EKtot = 6.4107 EPtot = 0.3980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4961 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8941 EAMBER (non-restraint) = -0.4961 ------------------------------------------------------------------------------ NSTEP = 9624 TIME(PS) = 9.624 TEMP(K) = 1066.02 PRESS = 0.0 Etot = 6.7520 EKtot = 6.3552 EPtot = 0.3969 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4955 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8924 EAMBER (non-restraint) = -0.4955 ------------------------------------------------------------------------------ NSTEP = 9625 TIME(PS) = 9.625 TEMP(K) = 1055.48 PRESS = 0.0 Etot = 6.6883 EKtot = 6.2923 EPtot = 0.3959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4948 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8908 EAMBER (non-restraint) = -0.4948 ------------------------------------------------------------------------------ NSTEP = 9626 TIME(PS) = 9.626 TEMP(K) = 1033.91 PRESS = 0.0 Etot = 6.5587 EKtot = 6.1637 EPtot = 0.3950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4941 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8891 EAMBER (non-restraint) = -0.4941 ------------------------------------------------------------------------------ NSTEP = 9627 TIME(PS) = 9.627 TEMP(K) = 1014.24 PRESS = 0.0 Etot = 6.4407 EKtot = 6.0465 EPtot = 0.3942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4933 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8875 EAMBER (non-restraint) = -0.4933 ------------------------------------------------------------------------------ NSTEP = 9628 TIME(PS) = 9.628 TEMP(K) = 1004.61 PRESS = 0.0 Etot = 6.3825 EKtot = 5.9891 EPtot = 0.3934 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4925 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8859 EAMBER (non-restraint) = -0.4925 ------------------------------------------------------------------------------ NSTEP = 9629 TIME(PS) = 9.629 TEMP(K) = 1009.69 PRESS = 0.0 Etot = 6.4120 EKtot = 6.0193 EPtot = 0.3927 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4915 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8842 EAMBER (non-restraint) = -0.4915 ------------------------------------------------------------------------------ NSTEP = 9630 TIME(PS) = 9.630 TEMP(K) = 1005.01 PRESS = 0.0 Etot = 6.3835 EKtot = 5.9915 EPtot = 0.3920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4906 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8826 EAMBER (non-restraint) = -0.4906 ------------------------------------------------------------------------------ NSTEP = 9631 TIME(PS) = 9.631 TEMP(K) = 1014.15 PRESS = 0.0 Etot = 6.4374 EKtot = 6.0459 EPtot = 0.3915 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4895 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8810 EAMBER (non-restraint) = -0.4895 ------------------------------------------------------------------------------ NSTEP = 9632 TIME(PS) = 9.632 TEMP(K) = 1007.65 PRESS = 0.0 Etot = 6.3984 EKtot = 6.0072 EPtot = 0.3911 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4884 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8796 EAMBER (non-restraint) = -0.4884 ------------------------------------------------------------------------------ NSTEP = 9633 TIME(PS) = 9.633 TEMP(K) = 985.88 PRESS = 0.0 Etot = 6.2682 EKtot = 5.8774 EPtot = 0.3908 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4873 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8781 EAMBER (non-restraint) = -0.4873 ------------------------------------------------------------------------------ NSTEP = 9634 TIME(PS) = 9.634 TEMP(K) = 984.08 PRESS = 0.0 Etot = 6.2572 EKtot = 5.8667 EPtot = 0.3905 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4860 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8766 EAMBER (non-restraint) = -0.4860 ------------------------------------------------------------------------------ NSTEP = 9635 TIME(PS) = 9.635 TEMP(K) = 987.64 PRESS = 0.0 Etot = 6.2782 EKtot = 5.8879 EPtot = 0.3903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4847 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8750 EAMBER (non-restraint) = -0.4847 ------------------------------------------------------------------------------ NSTEP = 9636 TIME(PS) = 9.636 TEMP(K) = 1010.37 PRESS = 0.0 Etot = 6.4136 EKtot = 6.0234 EPtot = 0.3902 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4833 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8735 EAMBER (non-restraint) = -0.4833 ------------------------------------------------------------------------------ NSTEP = 9637 TIME(PS) = 9.637 TEMP(K) = 1027.37 PRESS = 0.0 Etot = 6.5150 EKtot = 6.1247 EPtot = 0.3903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4818 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8721 EAMBER (non-restraint) = -0.4818 ------------------------------------------------------------------------------ NSTEP = 9638 TIME(PS) = 9.638 TEMP(K) = 1008.52 PRESS = 0.0 Etot = 6.4029 EKtot = 6.0124 EPtot = 0.3905 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4803 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8708 EAMBER (non-restraint) = -0.4803 ------------------------------------------------------------------------------ NSTEP = 9639 TIME(PS) = 9.639 TEMP(K) = 978.38 PRESS = 0.0 Etot = 6.2236 EKtot = 5.8327 EPtot = 0.3909 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4787 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8696 EAMBER (non-restraint) = -0.4787 ------------------------------------------------------------------------------ NSTEP = 9640 TIME(PS) = 9.640 TEMP(K) = 994.23 PRESS = 0.0 Etot = 6.3184 EKtot = 5.9272 EPtot = 0.3912 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4770 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8683 EAMBER (non-restraint) = -0.4770 ------------------------------------------------------------------------------ NSTEP = 9641 TIME(PS) = 9.641 TEMP(K) = 1028.27 PRESS = 0.0 Etot = 6.5219 EKtot = 6.1301 EPtot = 0.3918 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4753 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8671 EAMBER (non-restraint) = -0.4753 ------------------------------------------------------------------------------ NSTEP = 9642 TIME(PS) = 9.642 TEMP(K) = 1044.15 PRESS = 0.0 Etot = 6.6173 EKtot = 6.2248 EPtot = 0.3926 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4734 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8660 EAMBER (non-restraint) = -0.4734 ------------------------------------------------------------------------------ NSTEP = 9643 TIME(PS) = 9.643 TEMP(K) = 1082.63 PRESS = 0.0 Etot = 6.8475 EKtot = 6.4542 EPtot = 0.3933 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4714 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8648 EAMBER (non-restraint) = -0.4714 ------------------------------------------------------------------------------ NSTEP = 9644 TIME(PS) = 9.644 TEMP(K) = 1109.90 PRESS = 0.0 Etot = 7.0108 EKtot = 6.6167 EPtot = 0.3941 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4693 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8634 EAMBER (non-restraint) = -0.4693 ------------------------------------------------------------------------------ NSTEP = 9645 TIME(PS) = 9.645 TEMP(K) = 1097.62 PRESS = 0.0 Etot = 6.9384 EKtot = 6.5435 EPtot = 0.3949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4671 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8619 EAMBER (non-restraint) = -0.4671 ------------------------------------------------------------------------------ NSTEP = 9646 TIME(PS) = 9.646 TEMP(K) = 1089.19 PRESS = 0.0 Etot = 6.8891 EKtot = 6.4933 EPtot = 0.3958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4648 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8606 EAMBER (non-restraint) = -0.4648 ------------------------------------------------------------------------------ NSTEP = 9647 TIME(PS) = 9.647 TEMP(K) = 1086.23 PRESS = 0.0 Etot = 6.8724 EKtot = 6.4756 EPtot = 0.3968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4624 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8592 EAMBER (non-restraint) = -0.4624 ------------------------------------------------------------------------------ NSTEP = 9648 TIME(PS) = 9.648 TEMP(K) = 1095.28 PRESS = 0.0 Etot = 6.9276 EKtot = 6.5296 EPtot = 0.3980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4599 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8578 EAMBER (non-restraint) = -0.4599 ------------------------------------------------------------------------------ NSTEP = 9649 TIME(PS) = 9.649 TEMP(K) = 1097.53 PRESS = 0.0 Etot = 6.9423 EKtot = 6.5430 EPtot = 0.3993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4572 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8566 EAMBER (non-restraint) = -0.4572 ------------------------------------------------------------------------------ NSTEP = 9650 TIME(PS) = 9.650 TEMP(K) = 1109.49 PRESS = 0.0 Etot = 7.0151 EKtot = 6.6143 EPtot = 0.4008 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4545 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8553 EAMBER (non-restraint) = -0.4545 ------------------------------------------------------------------------------ NSTEP = 9651 TIME(PS) = 9.651 TEMP(K) = 1108.51 PRESS = 0.0 Etot = 7.0110 EKtot = 6.6084 EPtot = 0.4026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4516 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8541 EAMBER (non-restraint) = -0.4516 ------------------------------------------------------------------------------ NSTEP = 9652 TIME(PS) = 9.652 TEMP(K) = 1087.60 PRESS = 0.0 Etot = 6.8881 EKtot = 6.4838 EPtot = 0.4043 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4486 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8529 EAMBER (non-restraint) = -0.4486 ------------------------------------------------------------------------------ NSTEP = 9653 TIME(PS) = 9.653 TEMP(K) = 1109.89 PRESS = 0.0 Etot = 7.0229 EKtot = 6.6167 EPtot = 0.4062 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4456 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8518 EAMBER (non-restraint) = -0.4456 ------------------------------------------------------------------------------ NSTEP = 9654 TIME(PS) = 9.654 TEMP(K) = 1142.78 PRESS = 0.0 Etot = 7.2211 EKtot = 6.8127 EPtot = 0.4083 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4423 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8507 EAMBER (non-restraint) = -0.4423 ------------------------------------------------------------------------------ NSTEP = 9655 TIME(PS) = 9.655 TEMP(K) = 1136.74 PRESS = 0.0 Etot = 7.1875 EKtot = 6.7768 EPtot = 0.4107 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4389 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8496 EAMBER (non-restraint) = -0.4389 ------------------------------------------------------------------------------ NSTEP = 9656 TIME(PS) = 9.656 TEMP(K) = 1130.57 PRESS = 0.0 Etot = 7.1533 EKtot = 6.7400 EPtot = 0.4133 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8488 EAMBER (non-restraint) = -0.4354 ------------------------------------------------------------------------------ NSTEP = 9657 TIME(PS) = 9.657 TEMP(K) = 1142.42 PRESS = 0.0 Etot = 7.2268 EKtot = 6.8106 EPtot = 0.4162 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4317 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8479 EAMBER (non-restraint) = -0.4317 ------------------------------------------------------------------------------ NSTEP = 9658 TIME(PS) = 9.658 TEMP(K) = 1174.59 PRESS = 0.0 Etot = 7.4216 EKtot = 7.0024 EPtot = 0.4192 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4280 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8471 EAMBER (non-restraint) = -0.4280 ------------------------------------------------------------------------------ NSTEP = 9659 TIME(PS) = 9.659 TEMP(K) = 1216.32 PRESS = 0.0 Etot = 7.6736 EKtot = 7.2512 EPtot = 0.4224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4240 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8464 EAMBER (non-restraint) = -0.4240 ------------------------------------------------------------------------------ NSTEP = 9660 TIME(PS) = 9.660 TEMP(K) = 1234.07 PRESS = 0.0 Etot = 7.7829 EKtot = 7.3570 EPtot = 0.4259 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4197 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8456 EAMBER (non-restraint) = -0.4197 ------------------------------------------------------------------------------ NSTEP = 9661 TIME(PS) = 9.661 TEMP(K) = 1234.55 PRESS = 0.0 Etot = 7.7894 EKtot = 7.3599 EPtot = 0.4295 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4153 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8448 EAMBER (non-restraint) = -0.4153 ------------------------------------------------------------------------------ NSTEP = 9662 TIME(PS) = 9.662 TEMP(K) = 1227.77 PRESS = 0.0 Etot = 7.7527 EKtot = 7.3195 EPtot = 0.4332 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4107 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8439 EAMBER (non-restraint) = -0.4107 ------------------------------------------------------------------------------ NSTEP = 9663 TIME(PS) = 9.663 TEMP(K) = 1212.04 PRESS = 0.0 Etot = 7.6627 EKtot = 7.2257 EPtot = 0.4371 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4060 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8430 EAMBER (non-restraint) = -0.4060 ------------------------------------------------------------------------------ NSTEP = 9664 TIME(PS) = 9.664 TEMP(K) = 1183.69 PRESS = 0.0 Etot = 7.4976 EKtot = 7.0567 EPtot = 0.4410 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4011 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8421 EAMBER (non-restraint) = -0.4011 ------------------------------------------------------------------------------ NSTEP = 9665 TIME(PS) = 9.665 TEMP(K) = 1161.53 PRESS = 0.0 Etot = 7.3696 EKtot = 6.9245 EPtot = 0.4451 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3961 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8411 EAMBER (non-restraint) = -0.3961 ------------------------------------------------------------------------------ NSTEP = 9666 TIME(PS) = 9.666 TEMP(K) = 1142.45 PRESS = 0.0 Etot = 7.2601 EKtot = 6.8108 EPtot = 0.4493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3908 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8401 EAMBER (non-restraint) = -0.3908 ------------------------------------------------------------------------------ NSTEP = 9667 TIME(PS) = 9.667 TEMP(K) = 1152.46 PRESS = 0.0 Etot = 7.3241 EKtot = 6.8705 EPtot = 0.4536 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3855 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8391 EAMBER (non-restraint) = -0.3855 ------------------------------------------------------------------------------ NSTEP = 9668 TIME(PS) = 9.668 TEMP(K) = 1170.63 PRESS = 0.0 Etot = 7.4370 EKtot = 6.9788 EPtot = 0.4582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3798 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8380 EAMBER (non-restraint) = -0.3798 ------------------------------------------------------------------------------ NSTEP = 9669 TIME(PS) = 9.669 TEMP(K) = 1165.10 PRESS = 0.0 Etot = 7.4089 EKtot = 6.9459 EPtot = 0.4630 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3741 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8371 EAMBER (non-restraint) = -0.3741 ------------------------------------------------------------------------------ NSTEP = 9670 TIME(PS) = 9.670 TEMP(K) = 1164.42 PRESS = 0.0 Etot = 7.4099 EKtot = 6.9418 EPtot = 0.4681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3681 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8363 EAMBER (non-restraint) = -0.3681 ------------------------------------------------------------------------------ NSTEP = 9671 TIME(PS) = 9.671 TEMP(K) = 1166.28 PRESS = 0.0 Etot = 7.4263 EKtot = 6.9529 EPtot = 0.4734 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3619 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8353 EAMBER (non-restraint) = -0.3619 ------------------------------------------------------------------------------ NSTEP = 9672 TIME(PS) = 9.672 TEMP(K) = 1169.30 PRESS = 0.0 Etot = 7.4497 EKtot = 6.9709 EPtot = 0.4789 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3555 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8343 EAMBER (non-restraint) = -0.3555 ------------------------------------------------------------------------------ NSTEP = 9673 TIME(PS) = 9.673 TEMP(K) = 1174.34 PRESS = 0.0 Etot = 7.4855 EKtot = 7.0009 EPtot = 0.4846 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8334 EAMBER (non-restraint) = -0.3488 ------------------------------------------------------------------------------ NSTEP = 9674 TIME(PS) = 9.674 TEMP(K) = 1175.31 PRESS = 0.0 Etot = 7.4972 EKtot = 7.0067 EPtot = 0.4905 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3418 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8323 EAMBER (non-restraint) = -0.3418 ------------------------------------------------------------------------------ NSTEP = 9675 TIME(PS) = 9.675 TEMP(K) = 1164.49 PRESS = 0.0 Etot = 7.4390 EKtot = 6.9422 EPtot = 0.4968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8313 EAMBER (non-restraint) = -0.3345 ------------------------------------------------------------------------------ NSTEP = 9676 TIME(PS) = 9.676 TEMP(K) = 1170.30 PRESS = 0.0 Etot = 7.4801 EKtot = 6.9768 EPtot = 0.5032 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8303 EAMBER (non-restraint) = -0.3271 ------------------------------------------------------------------------------ NSTEP = 9677 TIME(PS) = 9.677 TEMP(K) = 1163.01 PRESS = 0.0 Etot = 7.4432 EKtot = 6.9334 EPtot = 0.5099 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3194 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8293 EAMBER (non-restraint) = -0.3194 ------------------------------------------------------------------------------ NSTEP = 9678 TIME(PS) = 9.678 TEMP(K) = 1135.76 PRESS = 0.0 Etot = 7.2875 EKtot = 6.7709 EPtot = 0.5166 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3116 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8282 EAMBER (non-restraint) = -0.3116 ------------------------------------------------------------------------------ NSTEP = 9679 TIME(PS) = 9.679 TEMP(K) = 1137.83 PRESS = 0.0 Etot = 7.3067 EKtot = 6.7833 EPtot = 0.5235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3037 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8271 EAMBER (non-restraint) = -0.3037 ------------------------------------------------------------------------------ NSTEP = 9680 TIME(PS) = 9.680 TEMP(K) = 1124.15 PRESS = 0.0 Etot = 7.2323 EKtot = 6.7017 EPtot = 0.5306 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2956 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8262 EAMBER (non-restraint) = -0.2956 ------------------------------------------------------------------------------ NSTEP = 9681 TIME(PS) = 9.681 TEMP(K) = 1082.99 PRESS = 0.0 Etot = 6.9943 EKtot = 6.4563 EPtot = 0.5380 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2872 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8252 EAMBER (non-restraint) = -0.2872 ------------------------------------------------------------------------------ NSTEP = 9682 TIME(PS) = 9.682 TEMP(K) = 1074.85 PRESS = 0.0 Etot = 6.9530 EKtot = 6.4078 EPtot = 0.5452 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8242 EAMBER (non-restraint) = -0.2790 ------------------------------------------------------------------------------ NSTEP = 9683 TIME(PS) = 9.683 TEMP(K) = 1065.32 PRESS = 0.0 Etot = 6.9037 EKtot = 6.3510 EPtot = 0.5527 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2704 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8231 EAMBER (non-restraint) = -0.2704 ------------------------------------------------------------------------------ NSTEP = 9684 TIME(PS) = 9.684 TEMP(K) = 1052.62 PRESS = 0.0 Etot = 6.8355 EKtot = 6.2753 EPtot = 0.5602 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8220 EAMBER (non-restraint) = -0.2618 ------------------------------------------------------------------------------ NSTEP = 9685 TIME(PS) = 9.685 TEMP(K) = 1057.89 PRESS = 0.0 Etot = 6.8748 EKtot = 6.3067 EPtot = 0.5681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2528 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8209 EAMBER (non-restraint) = -0.2528 ------------------------------------------------------------------------------ NSTEP = 9686 TIME(PS) = 9.686 TEMP(K) = 1044.01 PRESS = 0.0 Etot = 6.8001 EKtot = 6.2239 EPtot = 0.5761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2437 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8198 EAMBER (non-restraint) = -0.2437 ------------------------------------------------------------------------------ NSTEP = 9687 TIME(PS) = 9.687 TEMP(K) = 1049.87 PRESS = 0.0 Etot = 6.8433 EKtot = 6.2589 EPtot = 0.5845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8188 EAMBER (non-restraint) = -0.2344 ------------------------------------------------------------------------------ NSTEP = 9688 TIME(PS) = 9.688 TEMP(K) = 1055.37 PRESS = 0.0 Etot = 6.8849 EKtot = 6.2917 EPtot = 0.5932 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2246 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8178 EAMBER (non-restraint) = -0.2246 ------------------------------------------------------------------------------ NSTEP = 9689 TIME(PS) = 9.689 TEMP(K) = 1056.76 PRESS = 0.0 Etot = 6.9021 EKtot = 6.3000 EPtot = 0.6021 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2147 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8168 EAMBER (non-restraint) = -0.2147 ------------------------------------------------------------------------------ NSTEP = 9690 TIME(PS) = 9.690 TEMP(K) = 1076.77 PRESS = 0.0 Etot = 7.0303 EKtot = 6.4192 EPtot = 0.6111 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2045 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8156 EAMBER (non-restraint) = -0.2045 ------------------------------------------------------------------------------ NSTEP = 9691 TIME(PS) = 9.691 TEMP(K) = 1089.83 PRESS = 0.0 Etot = 7.1175 EKtot = 6.4971 EPtot = 0.6205 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1941 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8145 EAMBER (non-restraint) = -0.1941 ------------------------------------------------------------------------------ NSTEP = 9692 TIME(PS) = 9.692 TEMP(K) = 1107.25 PRESS = 0.0 Etot = 7.2310 EKtot = 6.6009 EPtot = 0.6301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1832 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8133 EAMBER (non-restraint) = -0.1832 ------------------------------------------------------------------------------ NSTEP = 9693 TIME(PS) = 9.693 TEMP(K) = 1127.26 PRESS = 0.0 Etot = 7.3605 EKtot = 6.7202 EPtot = 0.6402 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1718 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8121 EAMBER (non-restraint) = -0.1718 ------------------------------------------------------------------------------ NSTEP = 9694 TIME(PS) = 9.694 TEMP(K) = 1140.52 PRESS = 0.0 Etot = 7.4500 EKtot = 6.7993 EPtot = 0.6507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1602 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8108 EAMBER (non-restraint) = -0.1602 ------------------------------------------------------------------------------ NSTEP = 9695 TIME(PS) = 9.695 TEMP(K) = 1133.52 PRESS = 0.0 Etot = 7.4191 EKtot = 6.7576 EPtot = 0.6615 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8095 EAMBER (non-restraint) = -0.1480 ------------------------------------------------------------------------------ NSTEP = 9696 TIME(PS) = 9.696 TEMP(K) = 1111.39 PRESS = 0.0 Etot = 7.2981 EKtot = 6.6257 EPtot = 0.6725 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8082 EAMBER (non-restraint) = -0.1357 ------------------------------------------------------------------------------ NSTEP = 9697 TIME(PS) = 9.697 TEMP(K) = 1093.23 PRESS = 0.0 Etot = 7.2010 EKtot = 6.5174 EPtot = 0.6837 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8068 EAMBER (non-restraint) = -0.1232 ------------------------------------------------------------------------------ NSTEP = 9698 TIME(PS) = 9.698 TEMP(K) = 1113.75 PRESS = 0.0 Etot = 7.3349 EKtot = 6.6397 EPtot = 0.6952 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1103 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8055 EAMBER (non-restraint) = -0.1103 ------------------------------------------------------------------------------ NSTEP = 9699 TIME(PS) = 9.699 TEMP(K) = 1134.18 PRESS = 0.0 Etot = 7.4688 EKtot = 6.7615 EPtot = 0.7073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8041 EAMBER (non-restraint) = -0.0967 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 9.700 TEMP(K) = 1126.53 PRESS = 0.0 Etot = 7.4356 EKtot = 6.7159 EPtot = 0.7197 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0830 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8027 EAMBER (non-restraint) = -0.0830 ------------------------------------------------------------------------------ NSTEP = 9701 TIME(PS) = 9.701 TEMP(K) = 1128.56 PRESS = 0.0 Etot = 7.4605 EKtot = 6.7280 EPtot = 0.7326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0689 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8015 EAMBER (non-restraint) = -0.0689 ------------------------------------------------------------------------------ NSTEP = 9702 TIME(PS) = 9.702 TEMP(K) = 1139.16 PRESS = 0.0 Etot = 7.5368 EKtot = 6.7912 EPtot = 0.7456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0546 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8002 EAMBER (non-restraint) = -0.0546 ------------------------------------------------------------------------------ NSTEP = 9703 TIME(PS) = 9.703 TEMP(K) = 1151.26 PRESS = 0.0 Etot = 7.6224 EKtot = 6.8633 EPtot = 0.7591 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7988 EAMBER (non-restraint) = -0.0397 ------------------------------------------------------------------------------ NSTEP = 9704 TIME(PS) = 9.704 TEMP(K) = 1143.38 PRESS = 0.0 Etot = 7.5893 EKtot = 6.8163 EPtot = 0.7729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0246 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7976 EAMBER (non-restraint) = -0.0246 ------------------------------------------------------------------------------ NSTEP = 9705 TIME(PS) = 9.705 TEMP(K) = 1137.26 PRESS = 0.0 Etot = 7.5668 EKtot = 6.7799 EPtot = 0.7870 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0093 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7962 EAMBER (non-restraint) = -0.0093 ------------------------------------------------------------------------------ NSTEP = 9706 TIME(PS) = 9.706 TEMP(K) = 1149.06 PRESS = 0.0 Etot = 7.6517 EKtot = 6.8502 EPtot = 0.8015 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7950 EAMBER (non-restraint) = 0.0065 ------------------------------------------------------------------------------ NSTEP = 9707 TIME(PS) = 9.707 TEMP(K) = 1165.28 PRESS = 0.0 Etot = 7.7639 EKtot = 6.9469 EPtot = 0.8170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7937 EAMBER (non-restraint) = 0.0233 ------------------------------------------------------------------------------ NSTEP = 9708 TIME(PS) = 9.708 TEMP(K) = 1183.58 PRESS = 0.0 Etot = 7.8891 EKtot = 7.0560 EPtot = 0.8331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0407 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7924 EAMBER (non-restraint) = 0.0407 ------------------------------------------------------------------------------ NSTEP = 9709 TIME(PS) = 9.709 TEMP(K) = 1187.08 PRESS = 0.0 Etot = 7.9266 EKtot = 7.0768 EPtot = 0.8498 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7910 EAMBER (non-restraint) = 0.0588 ------------------------------------------------------------------------------ NSTEP = 9710 TIME(PS) = 9.710 TEMP(K) = 1200.40 PRESS = 0.0 Etot = 8.0230 EKtot = 7.1563 EPtot = 0.8667 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0772 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7895 EAMBER (non-restraint) = 0.0772 ------------------------------------------------------------------------------ NSTEP = 9711 TIME(PS) = 9.711 TEMP(K) = 1253.61 PRESS = 0.0 Etot = 8.3580 EKtot = 7.4735 EPtot = 0.8845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0964 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7881 EAMBER (non-restraint) = 0.0964 ------------------------------------------------------------------------------ NSTEP = 9712 TIME(PS) = 9.712 TEMP(K) = 1251.50 PRESS = 0.0 Etot = 8.3640 EKtot = 7.4609 EPtot = 0.9031 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.1164 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7867 EAMBER (non-restraint) = 0.1164 ------------------------------------------------------------------------------ NSTEP = 9713 TIME(PS) = 9.713 TEMP(K) = 1226.79 PRESS = 0.0 Etot = 8.2355 EKtot = 7.3136 EPtot = 0.9219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.1366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7853 EAMBER (non-restraint) = 0.1366 ------------------------------------------------------------------------------ NSTEP = 9714 TIME(PS) = 9.714 TEMP(K) = 1223.86 PRESS = 0.0 Etot = 8.2379 EKtot = 7.2961 EPtot = 0.9417 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.1576 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7841 EAMBER (non-restraint) = 0.1576 ------------------------------------------------------------------------------ NSTEP = 9715 TIME(PS) = 9.715 TEMP(K) = 1220.92 PRESS = 0.0 Etot = 8.2406 EKtot = 7.2786 EPtot = 0.9620 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.1789 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7831 EAMBER (non-restraint) = 0.1789 ------------------------------------------------------------------------------ NSTEP = 9716 TIME(PS) = 9.716 TEMP(K) = 1233.61 PRESS = 0.0 Etot = 8.3372 EKtot = 7.3542 EPtot = 0.9829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.2007 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7822 EAMBER (non-restraint) = 0.2007 ------------------------------------------------------------------------------ NSTEP = 9717 TIME(PS) = 9.717 TEMP(K) = 1240.07 PRESS = 0.0 Etot = 8.3975 EKtot = 7.3928 EPtot = 1.0047 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.2233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7815 EAMBER (non-restraint) = 0.2233 ------------------------------------------------------------------------------ NSTEP = 9718 TIME(PS) = 9.718 TEMP(K) = 1246.13 PRESS = 0.0 Etot = 8.4558 EKtot = 7.4289 EPtot = 1.0269 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.2460 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7809 EAMBER (non-restraint) = 0.2460 ------------------------------------------------------------------------------ NSTEP = 9719 TIME(PS) = 9.719 TEMP(K) = 1238.47 PRESS = 0.0 Etot = 8.4330 EKtot = 7.3832 EPtot = 1.0497 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.2696 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7802 EAMBER (non-restraint) = 0.2696 ------------------------------------------------------------------------------ NSTEP = 9720 TIME(PS) = 9.720 TEMP(K) = 1242.89 PRESS = 0.0 Etot = 8.4829 EKtot = 7.4096 EPtot = 1.0733 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.2939 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7794 EAMBER (non-restraint) = 0.2939 ------------------------------------------------------------------------------ NSTEP = 9721 TIME(PS) = 9.721 TEMP(K) = 1251.78 PRESS = 0.0 Etot = 8.5602 EKtot = 7.4626 EPtot = 1.0976 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.3191 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7785 EAMBER (non-restraint) = 0.3191 ------------------------------------------------------------------------------ NSTEP = 9722 TIME(PS) = 9.722 TEMP(K) = 1237.66 PRESS = 0.0 Etot = 8.5009 EKtot = 7.3784 EPtot = 1.1225 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.3448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7777 EAMBER (non-restraint) = 0.3448 ------------------------------------------------------------------------------ NSTEP = 9723 TIME(PS) = 9.723 TEMP(K) = 1225.49 PRESS = 0.0 Etot = 8.4538 EKtot = 7.3059 EPtot = 1.1479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.3712 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7767 EAMBER (non-restraint) = 0.3712 ------------------------------------------------------------------------------ NSTEP = 9724 TIME(PS) = 9.724 TEMP(K) = 1224.56 PRESS = 0.0 Etot = 8.4744 EKtot = 7.3003 EPtot = 1.1741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.3983 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7758 EAMBER (non-restraint) = 0.3983 ------------------------------------------------------------------------------ NSTEP = 9725 TIME(PS) = 9.725 TEMP(K) = 1206.81 PRESS = 0.0 Etot = 8.3954 EKtot = 7.1945 EPtot = 1.2010 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.4261 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7749 EAMBER (non-restraint) = 0.4261 ------------------------------------------------------------------------------ NSTEP = 9726 TIME(PS) = 9.726 TEMP(K) = 1172.08 PRESS = 0.0 Etot = 8.2153 EKtot = 6.9874 EPtot = 1.2278 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.4538 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7740 EAMBER (non-restraint) = 0.4538 ------------------------------------------------------------------------------ NSTEP = 9727 TIME(PS) = 9.727 TEMP(K) = 1163.57 PRESS = 0.0 Etot = 8.1917 EKtot = 6.9367 EPtot = 1.2550 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.4819 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7731 EAMBER (non-restraint) = 0.4819 ------------------------------------------------------------------------------ NSTEP = 9728 TIME(PS) = 9.728 TEMP(K) = 1161.08 PRESS = 0.0 Etot = 8.2046 EKtot = 6.9219 EPtot = 1.2827 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.5105 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7722 EAMBER (non-restraint) = 0.5105 ------------------------------------------------------------------------------ NSTEP = 9729 TIME(PS) = 9.729 TEMP(K) = 1156.63 PRESS = 0.0 Etot = 8.2063 EKtot = 6.8954 EPtot = 1.3109 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.5396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7714 EAMBER (non-restraint) = 0.5396 ------------------------------------------------------------------------------ NSTEP = 9730 TIME(PS) = 9.730 TEMP(K) = 1168.58 PRESS = 0.0 Etot = 8.3065 EKtot = 6.9666 EPtot = 1.3399 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.5694 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7705 EAMBER (non-restraint) = 0.5694 ------------------------------------------------------------------------------ NSTEP = 9731 TIME(PS) = 9.731 TEMP(K) = 1169.58 PRESS = 0.0 Etot = 8.3422 EKtot = 6.9725 EPtot = 1.3697 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.6000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7697 EAMBER (non-restraint) = 0.6000 ------------------------------------------------------------------------------ NSTEP = 9732 TIME(PS) = 9.732 TEMP(K) = 1136.41 PRESS = 0.0 Etot = 8.1746 EKtot = 6.7748 EPtot = 1.3998 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.6310 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7688 EAMBER (non-restraint) = 0.6310 ------------------------------------------------------------------------------ NSTEP = 9733 TIME(PS) = 9.733 TEMP(K) = 1096.99 PRESS = 0.0 Etot = 7.9694 EKtot = 6.5398 EPtot = 1.4297 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.6616 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7681 EAMBER (non-restraint) = 0.6616 ------------------------------------------------------------------------------ NSTEP = 9734 TIME(PS) = 9.734 TEMP(K) = 1075.35 PRESS = 0.0 Etot = 7.8702 EKtot = 6.4108 EPtot = 1.4594 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.6921 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7673 EAMBER (non-restraint) = 0.6921 ------------------------------------------------------------------------------ NSTEP = 9735 TIME(PS) = 9.735 TEMP(K) = 1062.83 PRESS = 0.0 Etot = 7.8257 EKtot = 6.3361 EPtot = 1.4896 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.7229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7667 EAMBER (non-restraint) = 0.7229 ------------------------------------------------------------------------------ NSTEP = 9736 TIME(PS) = 9.736 TEMP(K) = 1021.52 PRESS = 0.0 Etot = 7.6104 EKtot = 6.0899 EPtot = 1.5206 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.7543 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7663 EAMBER (non-restraint) = 0.7543 ------------------------------------------------------------------------------ NSTEP = 9737 TIME(PS) = 9.737 TEMP(K) = 982.58 PRESS = 0.0 Etot = 7.4091 EKtot = 5.8577 EPtot = 1.5514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.7855 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7659 EAMBER (non-restraint) = 0.7855 ------------------------------------------------------------------------------ NSTEP = 9738 TIME(PS) = 9.738 TEMP(K) = 971.38 PRESS = 0.0 Etot = 7.3737 EKtot = 5.7909 EPtot = 1.5828 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.8171 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7656 EAMBER (non-restraint) = 0.8171 ------------------------------------------------------------------------------ NSTEP = 9739 TIME(PS) = 9.739 TEMP(K) = 959.60 PRESS = 0.0 Etot = 7.3359 EKtot = 5.7207 EPtot = 1.6152 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.8498 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7654 EAMBER (non-restraint) = 0.8498 ------------------------------------------------------------------------------ NSTEP = 9740 TIME(PS) = 9.740 TEMP(K) = 959.40 PRESS = 0.0 Etot = 7.3676 EKtot = 5.7195 EPtot = 1.6480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.8828 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7652 EAMBER (non-restraint) = 0.8828 ------------------------------------------------------------------------------ NSTEP = 9741 TIME(PS) = 9.741 TEMP(K) = 957.34 PRESS = 0.0 Etot = 7.3888 EKtot = 5.7072 EPtot = 1.6816 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.9164 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7651 EAMBER (non-restraint) = 0.9164 ------------------------------------------------------------------------------ NSTEP = 9742 TIME(PS) = 9.742 TEMP(K) = 963.87 PRESS = 0.0 Etot = 7.4611 EKtot = 5.7462 EPtot = 1.7149 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.9499 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7650 EAMBER (non-restraint) = 0.9499 ------------------------------------------------------------------------------ NSTEP = 9743 TIME(PS) = 9.743 TEMP(K) = 973.46 PRESS = 0.0 Etot = 7.5527 EKtot = 5.8034 EPtot = 1.7493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.9843 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7650 EAMBER (non-restraint) = 0.9843 ------------------------------------------------------------------------------ NSTEP = 9744 TIME(PS) = 9.744 TEMP(K) = 971.69 PRESS = 0.0 Etot = 7.5771 EKtot = 5.7928 EPtot = 1.7843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.0193 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7650 EAMBER (non-restraint) = 1.0193 ------------------------------------------------------------------------------ NSTEP = 9745 TIME(PS) = 9.745 TEMP(K) = 957.30 PRESS = 0.0 Etot = 7.5271 EKtot = 5.7070 EPtot = 1.8201 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.0550 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7651 EAMBER (non-restraint) = 1.0550 ------------------------------------------------------------------------------ NSTEP = 9746 TIME(PS) = 9.746 TEMP(K) = 937.35 PRESS = 0.0 Etot = 7.4446 EKtot = 5.5881 EPtot = 1.8565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.0913 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7651 EAMBER (non-restraint) = 1.0913 ------------------------------------------------------------------------------ NSTEP = 9747 TIME(PS) = 9.747 TEMP(K) = 930.91 PRESS = 0.0 Etot = 7.4421 EKtot = 5.5497 EPtot = 1.8924 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.1272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7652 EAMBER (non-restraint) = 1.1272 ------------------------------------------------------------------------------ NSTEP = 9748 TIME(PS) = 9.748 TEMP(K) = 942.77 PRESS = 0.0 Etot = 7.5493 EKtot = 5.6204 EPtot = 1.9289 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.1637 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7652 EAMBER (non-restraint) = 1.1637 ------------------------------------------------------------------------------ NSTEP = 9749 TIME(PS) = 9.749 TEMP(K) = 948.37 PRESS = 0.0 Etot = 7.6200 EKtot = 5.6538 EPtot = 1.9662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.2008 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7653 EAMBER (non-restraint) = 1.2008 ------------------------------------------------------------------------------ NSTEP = 9750 TIME(PS) = 9.750 TEMP(K) = 927.64 PRESS = 0.0 Etot = 7.5334 EKtot = 5.5302 EPtot = 2.0032 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.2379 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7654 EAMBER (non-restraint) = 1.2379 ------------------------------------------------------------------------------ NSTEP = 9751 TIME(PS) = 9.751 TEMP(K) = 914.24 PRESS = 0.0 Etot = 7.4906 EKtot = 5.4503 EPtot = 2.0403 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.2748 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7654 EAMBER (non-restraint) = 1.2748 ------------------------------------------------------------------------------ NSTEP = 9752 TIME(PS) = 9.752 TEMP(K) = 909.60 PRESS = 0.0 Etot = 7.4992 EKtot = 5.4226 EPtot = 2.0766 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.3110 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7656 EAMBER (non-restraint) = 1.3110 ------------------------------------------------------------------------------ NSTEP = 9753 TIME(PS) = 9.753 TEMP(K) = 895.60 PRESS = 0.0 Etot = 7.4527 EKtot = 5.3392 EPtot = 2.1135 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.3478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7657 EAMBER (non-restraint) = 1.3478 ------------------------------------------------------------------------------ NSTEP = 9754 TIME(PS) = 9.754 TEMP(K) = 905.14 PRESS = 0.0 Etot = 7.5476 EKtot = 5.3961 EPtot = 2.1515 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.3857 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7658 EAMBER (non-restraint) = 1.3857 ------------------------------------------------------------------------------ NSTEP = 9755 TIME(PS) = 9.755 TEMP(K) = 931.29 PRESS = 0.0 Etot = 7.7418 EKtot = 5.5519 EPtot = 2.1899 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.4239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7659 EAMBER (non-restraint) = 1.4239 ------------------------------------------------------------------------------ NSTEP = 9756 TIME(PS) = 9.756 TEMP(K) = 951.60 PRESS = 0.0 Etot = 7.9030 EKtot = 5.6730 EPtot = 2.2299 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.4639 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7660 EAMBER (non-restraint) = 1.4639 ------------------------------------------------------------------------------ NSTEP = 9757 TIME(PS) = 9.757 TEMP(K) = 968.17 PRESS = 0.0 Etot = 8.0431 EKtot = 5.7718 EPtot = 2.2713 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.5052 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7661 EAMBER (non-restraint) = 1.5052 ------------------------------------------------------------------------------ NSTEP = 9758 TIME(PS) = 9.758 TEMP(K) = 959.88 PRESS = 0.0 Etot = 8.0352 EKtot = 5.7224 EPtot = 2.3128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.5466 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7661 EAMBER (non-restraint) = 1.5466 ------------------------------------------------------------------------------ NSTEP = 9759 TIME(PS) = 9.759 TEMP(K) = 975.20 PRESS = 0.0 Etot = 8.1680 EKtot = 5.8137 EPtot = 2.3543 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.5880 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7663 EAMBER (non-restraint) = 1.5880 ------------------------------------------------------------------------------ NSTEP = 9760 TIME(PS) = 9.760 TEMP(K) = 989.18 PRESS = 0.0 Etot = 8.2949 EKtot = 5.8970 EPtot = 2.3978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.6315 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7663 EAMBER (non-restraint) = 1.6315 ------------------------------------------------------------------------------ NSTEP = 9761 TIME(PS) = 9.761 TEMP(K) = 958.48 PRESS = 0.0 Etot = 8.1552 EKtot = 5.7140 EPtot = 2.4411 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.6749 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7662 EAMBER (non-restraint) = 1.6749 ------------------------------------------------------------------------------ NSTEP = 9762 TIME(PS) = 9.762 TEMP(K) = 926.99 PRESS = 0.0 Etot = 8.0112 EKtot = 5.5263 EPtot = 2.4849 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.7186 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7663 EAMBER (non-restraint) = 1.7186 ------------------------------------------------------------------------------ NSTEP = 9763 TIME(PS) = 9.763 TEMP(K) = 922.59 PRESS = 0.0 Etot = 8.0283 EKtot = 5.5001 EPtot = 2.5282 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.7619 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7663 EAMBER (non-restraint) = 1.7619 ------------------------------------------------------------------------------ NSTEP = 9764 TIME(PS) = 9.764 TEMP(K) = 948.40 PRESS = 0.0 Etot = 8.2252 EKtot = 5.6540 EPtot = 2.5712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.8047 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7665 EAMBER (non-restraint) = 1.8047 ------------------------------------------------------------------------------ NSTEP = 9765 TIME(PS) = 9.765 TEMP(K) = 954.38 PRESS = 0.0 Etot = 8.3061 EKtot = 5.6896 EPtot = 2.6165 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.8498 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7667 EAMBER (non-restraint) = 1.8498 ------------------------------------------------------------------------------ NSTEP = 9766 TIME(PS) = 9.766 TEMP(K) = 952.06 PRESS = 0.0 Etot = 8.3367 EKtot = 5.6758 EPtot = 2.6609 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.8940 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7669 EAMBER (non-restraint) = 1.8940 ------------------------------------------------------------------------------ NSTEP = 9767 TIME(PS) = 9.767 TEMP(K) = 963.17 PRESS = 0.0 Etot = 8.4482 EKtot = 5.7420 EPtot = 2.7061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.9390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7671 EAMBER (non-restraint) = 1.9390 ------------------------------------------------------------------------------ NSTEP = 9768 TIME(PS) = 9.768 TEMP(K) = 962.57 PRESS = 0.0 Etot = 8.4908 EKtot = 5.7385 EPtot = 2.7523 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.9851 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7672 EAMBER (non-restraint) = 1.9851 ------------------------------------------------------------------------------ NSTEP = 9769 TIME(PS) = 9.769 TEMP(K) = 973.20 PRESS = 0.0 Etot = 8.6014 EKtot = 5.8018 EPtot = 2.7996 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.0324 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7672 EAMBER (non-restraint) = 2.0324 ------------------------------------------------------------------------------ NSTEP = 9770 TIME(PS) = 9.770 TEMP(K) = 1003.28 PRESS = 0.0 Etot = 8.8286 EKtot = 5.9811 EPtot = 2.8475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.0803 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7673 EAMBER (non-restraint) = 2.0803 ------------------------------------------------------------------------------ NSTEP = 9771 TIME(PS) = 9.771 TEMP(K) = 1011.84 PRESS = 0.0 Etot = 8.9282 EKtot = 6.0322 EPtot = 2.8960 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.1286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7674 EAMBER (non-restraint) = 2.1286 ------------------------------------------------------------------------------ NSTEP = 9772 TIME(PS) = 9.772 TEMP(K) = 1010.12 PRESS = 0.0 Etot = 8.9675 EKtot = 6.0219 EPtot = 2.9456 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.1780 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7676 EAMBER (non-restraint) = 2.1780 ------------------------------------------------------------------------------ NSTEP = 9773 TIME(PS) = 9.773 TEMP(K) = 1001.64 PRESS = 0.0 Etot = 8.9673 EKtot = 5.9714 EPtot = 2.9959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.2282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7677 EAMBER (non-restraint) = 2.2282 ------------------------------------------------------------------------------ NSTEP = 9774 TIME(PS) = 9.774 TEMP(K) = 965.20 PRESS = 0.0 Etot = 8.8003 EKtot = 5.7541 EPtot = 3.0462 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.2785 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7677 EAMBER (non-restraint) = 2.2785 ------------------------------------------------------------------------------ NSTEP = 9775 TIME(PS) = 9.775 TEMP(K) = 942.09 PRESS = 0.0 Etot = 8.7116 EKtot = 5.6164 EPtot = 3.0953 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.3277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7676 EAMBER (non-restraint) = 2.3277 ------------------------------------------------------------------------------ NSTEP = 9776 TIME(PS) = 9.776 TEMP(K) = 930.11 PRESS = 0.0 Etot = 8.6904 EKtot = 5.5449 EPtot = 3.1454 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.3779 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7675 EAMBER (non-restraint) = 2.3779 ------------------------------------------------------------------------------ NSTEP = 9777 TIME(PS) = 9.777 TEMP(K) = 938.78 PRESS = 0.0 Etot = 8.7938 EKtot = 5.5966 EPtot = 3.1973 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.4300 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7673 EAMBER (non-restraint) = 2.4300 ------------------------------------------------------------------------------ NSTEP = 9778 TIME(PS) = 9.778 TEMP(K) = 957.69 PRESS = 0.0 Etot = 8.9579 EKtot = 5.7094 EPtot = 3.2485 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.4815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7670 EAMBER (non-restraint) = 2.4815 ------------------------------------------------------------------------------ NSTEP = 9779 TIME(PS) = 9.779 TEMP(K) = 971.07 PRESS = 0.0 Etot = 9.0886 EKtot = 5.7891 EPtot = 3.2995 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.5327 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7668 EAMBER (non-restraint) = 2.5327 ------------------------------------------------------------------------------ NSTEP = 9780 TIME(PS) = 9.780 TEMP(K) = 960.76 PRESS = 0.0 Etot = 9.0786 EKtot = 5.7277 EPtot = 3.3510 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.5844 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7666 EAMBER (non-restraint) = 2.5844 ------------------------------------------------------------------------------ NSTEP = 9781 TIME(PS) = 9.781 TEMP(K) = 949.24 PRESS = 0.0 Etot = 9.0596 EKtot = 5.6590 EPtot = 3.4007 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.6342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7664 EAMBER (non-restraint) = 2.6342 ------------------------------------------------------------------------------ NSTEP = 9782 TIME(PS) = 9.782 TEMP(K) = 962.59 PRESS = 0.0 Etot = 9.1903 EKtot = 5.7385 EPtot = 3.4518 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.6854 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7664 EAMBER (non-restraint) = 2.6854 ------------------------------------------------------------------------------ NSTEP = 9783 TIME(PS) = 9.783 TEMP(K) = 962.39 PRESS = 0.0 Etot = 9.2416 EKtot = 5.7373 EPtot = 3.5042 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.7379 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7664 EAMBER (non-restraint) = 2.7379 ------------------------------------------------------------------------------ NSTEP = 9784 TIME(PS) = 9.784 TEMP(K) = 986.99 PRESS = 0.0 Etot = 9.4409 EKtot = 5.8840 EPtot = 3.5568 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.7905 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7663 EAMBER (non-restraint) = 2.7905 ------------------------------------------------------------------------------ NSTEP = 9785 TIME(PS) = 9.785 TEMP(K) = 1012.22 PRESS = 0.0 Etot = 9.6452 EKtot = 6.0344 EPtot = 3.6108 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.8447 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7662 EAMBER (non-restraint) = 2.8447 ------------------------------------------------------------------------------ NSTEP = 9786 TIME(PS) = 9.786 TEMP(K) = 989.82 PRESS = 0.0 Etot = 9.5642 EKtot = 5.9009 EPtot = 3.6633 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.8972 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7661 EAMBER (non-restraint) = 2.8972 ------------------------------------------------------------------------------ NSTEP = 9787 TIME(PS) = 9.787 TEMP(K) = 932.06 PRESS = 0.0 Etot = 9.2709 EKtot = 5.5565 EPtot = 3.7143 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.9482 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7661 EAMBER (non-restraint) = 2.9482 ------------------------------------------------------------------------------ NSTEP = 9788 TIME(PS) = 9.788 TEMP(K) = 907.87 PRESS = 0.0 Etot = 9.1748 EKtot = 5.4123 EPtot = 3.7625 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.9962 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7663 EAMBER (non-restraint) = 2.9962 ------------------------------------------------------------------------------ NSTEP = 9789 TIME(PS) = 9.789 TEMP(K) = 917.97 PRESS = 0.0 Etot = 9.2844 EKtot = 5.4726 EPtot = 3.8118 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.0455 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7664 EAMBER (non-restraint) = 3.0455 ------------------------------------------------------------------------------ NSTEP = 9790 TIME(PS) = 9.790 TEMP(K) = 915.93 PRESS = 0.0 Etot = 9.3201 EKtot = 5.4604 EPtot = 3.8598 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.0933 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7665 EAMBER (non-restraint) = 3.0933 ------------------------------------------------------------------------------ NSTEP = 9791 TIME(PS) = 9.791 TEMP(K) = 912.61 PRESS = 0.0 Etot = 9.3470 EKtot = 5.4406 EPtot = 3.9064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.1398 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7667 EAMBER (non-restraint) = 3.1398 ------------------------------------------------------------------------------ NSTEP = 9792 TIME(PS) = 9.792 TEMP(K) = 875.32 PRESS = 0.0 Etot = 9.1727 EKtot = 5.2183 EPtot = 3.9544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.1874 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7670 EAMBER (non-restraint) = 3.1874 ------------------------------------------------------------------------------ NSTEP = 9793 TIME(PS) = 9.793 TEMP(K) = 854.15 PRESS = 0.0 Etot = 9.0943 EKtot = 5.0921 EPtot = 4.0022 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.2349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7673 EAMBER (non-restraint) = 3.2349 ------------------------------------------------------------------------------ NSTEP = 9794 TIME(PS) = 9.794 TEMP(K) = 866.21 PRESS = 0.0 Etot = 9.2165 EKtot = 5.1640 EPtot = 4.0526 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.2851 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7675 EAMBER (non-restraint) = 3.2851 ------------------------------------------------------------------------------ NSTEP = 9795 TIME(PS) = 9.795 TEMP(K) = 864.15 PRESS = 0.0 Etot = 9.2543 EKtot = 5.1517 EPtot = 4.1026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.3349 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7677 EAMBER (non-restraint) = 3.3349 ------------------------------------------------------------------------------ NSTEP = 9796 TIME(PS) = 9.796 TEMP(K) = 834.53 PRESS = 0.0 Etot = 9.1280 EKtot = 4.9751 EPtot = 4.1529 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.3851 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7678 EAMBER (non-restraint) = 3.3851 ------------------------------------------------------------------------------ NSTEP = 9797 TIME(PS) = 9.797 TEMP(K) = 802.91 PRESS = 0.0 Etot = 8.9877 EKtot = 4.7866 EPtot = 4.2010 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.4331 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7680 EAMBER (non-restraint) = 3.4331 ------------------------------------------------------------------------------ NSTEP = 9798 TIME(PS) = 9.798 TEMP(K) = 793.17 PRESS = 0.0 Etot = 8.9788 EKtot = 4.7285 EPtot = 4.2502 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.4821 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7681 EAMBER (non-restraint) = 3.4821 ------------------------------------------------------------------------------ NSTEP = 9799 TIME(PS) = 9.799 TEMP(K) = 779.41 PRESS = 0.0 Etot = 8.9458 EKtot = 4.6465 EPtot = 4.2993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.5311 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7682 EAMBER (non-restraint) = 3.5311 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) = 737.71 PRESS = 0.0 Etot = 8.7456 EKtot = 4.3979 EPtot = 4.3477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.5794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7683 EAMBER (non-restraint) = 3.5794 ------------------------------------------------------------------------------ NSTEP = 9801 TIME(PS) = 9.801 TEMP(K) = 706.55 PRESS = 0.0 Etot = 8.6057 EKtot = 4.2121 EPtot = 4.3936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.6251 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7685 EAMBER (non-restraint) = 3.6251 ------------------------------------------------------------------------------ NSTEP = 9802 TIME(PS) = 9.802 TEMP(K) = 722.74 PRESS = 0.0 Etot = 8.7497 EKtot = 4.3086 EPtot = 4.4411 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.6725 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7686 EAMBER (non-restraint) = 3.6725 ------------------------------------------------------------------------------ NSTEP = 9803 TIME(PS) = 9.803 TEMP(K) = 733.92 PRESS = 0.0 Etot = 8.8658 EKtot = 4.3753 EPtot = 4.4905 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.7218 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7686 EAMBER (non-restraint) = 3.7218 ------------------------------------------------------------------------------ NSTEP = 9804 TIME(PS) = 9.804 TEMP(K) = 737.41 PRESS = 0.0 Etot = 8.9358 EKtot = 4.3961 EPtot = 4.5397 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.7709 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7688 EAMBER (non-restraint) = 3.7709 ------------------------------------------------------------------------------ NSTEP = 9805 TIME(PS) = 9.805 TEMP(K) = 744.26 PRESS = 0.0 Etot = 9.0256 EKtot = 4.4370 EPtot = 4.5886 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.8197 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7689 EAMBER (non-restraint) = 3.8197 ------------------------------------------------------------------------------ NSTEP = 9806 TIME(PS) = 9.806 TEMP(K) = 746.33 PRESS = 0.0 Etot = 9.0888 EKtot = 4.4493 EPtot = 4.6395 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.8705 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7690 EAMBER (non-restraint) = 3.8705 ------------------------------------------------------------------------------ NSTEP = 9807 TIME(PS) = 9.807 TEMP(K) = 740.58 PRESS = 0.0 Etot = 9.1071 EKtot = 4.4151 EPtot = 4.6921 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.9231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7690 EAMBER (non-restraint) = 3.9231 ------------------------------------------------------------------------------ NSTEP = 9808 TIME(PS) = 9.808 TEMP(K) = 732.59 PRESS = 0.0 Etot = 9.1105 EKtot = 4.3674 EPtot = 4.7431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.9739 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7692 EAMBER (non-restraint) = 3.9739 ------------------------------------------------------------------------------ NSTEP = 9809 TIME(PS) = 9.809 TEMP(K) = 726.98 PRESS = 0.0 Etot = 9.1271 EKtot = 4.3339 EPtot = 4.7932 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.0236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7696 EAMBER (non-restraint) = 4.0236 ------------------------------------------------------------------------------ NSTEP = 9810 TIME(PS) = 9.810 TEMP(K) = 726.55 PRESS = 0.0 Etot = 9.1707 EKtot = 4.3314 EPtot = 4.8394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.0695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7698 EAMBER (non-restraint) = 4.0695 ------------------------------------------------------------------------------ NSTEP = 9811 TIME(PS) = 9.811 TEMP(K) = 715.46 PRESS = 0.0 Etot = 9.1483 EKtot = 4.2653 EPtot = 4.8831 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.1130 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7700 EAMBER (non-restraint) = 4.1130 ------------------------------------------------------------------------------ NSTEP = 9812 TIME(PS) = 9.812 TEMP(K) = 709.79 PRESS = 0.0 Etot = 9.1538 EKtot = 4.2314 EPtot = 4.9224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.1523 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7700 EAMBER (non-restraint) = 4.1523 ------------------------------------------------------------------------------ NSTEP = 9813 TIME(PS) = 9.813 TEMP(K) = 710.24 PRESS = 0.0 Etot = 9.1937 EKtot = 4.2342 EPtot = 4.9595 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.1894 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7701 EAMBER (non-restraint) = 4.1894 ------------------------------------------------------------------------------ NSTEP = 9814 TIME(PS) = 9.814 TEMP(K) = 694.80 PRESS = 0.0 Etot = 9.1358 EKtot = 4.1421 EPtot = 4.9938 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.2235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7703 EAMBER (non-restraint) = 4.2235 ------------------------------------------------------------------------------ NSTEP = 9815 TIME(PS) = 9.815 TEMP(K) = 690.14 PRESS = 0.0 Etot = 9.1391 EKtot = 4.1143 EPtot = 5.0248 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.2543 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7704 EAMBER (non-restraint) = 4.2543 ------------------------------------------------------------------------------ NSTEP = 9816 TIME(PS) = 9.816 TEMP(K) = 694.75 PRESS = 0.0 Etot = 9.1937 EKtot = 4.1418 EPtot = 5.0519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.2813 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7706 EAMBER (non-restraint) = 4.2813 ------------------------------------------------------------------------------ NSTEP = 9817 TIME(PS) = 9.817 TEMP(K) = 692.13 PRESS = 0.0 Etot = 9.2041 EKtot = 4.1262 EPtot = 5.0779 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.3071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7708 EAMBER (non-restraint) = 4.3071 ------------------------------------------------------------------------------ NSTEP = 9818 TIME(PS) = 9.818 TEMP(K) = 674.44 PRESS = 0.0 Etot = 9.1242 EKtot = 4.0207 EPtot = 5.1035 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.3325 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7710 EAMBER (non-restraint) = 4.3325 ------------------------------------------------------------------------------ NSTEP = 9819 TIME(PS) = 9.819 TEMP(K) = 653.21 PRESS = 0.0 Etot = 9.0210 EKtot = 3.8942 EPtot = 5.1269 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.3557 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7712 EAMBER (non-restraint) = 4.3557 ------------------------------------------------------------------------------ NSTEP = 9820 TIME(PS) = 9.820 TEMP(K) = 637.45 PRESS = 0.0 Etot = 8.9483 EKtot = 3.8002 EPtot = 5.1480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.3767 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7714 EAMBER (non-restraint) = 4.3767 ------------------------------------------------------------------------------ NSTEP = 9821 TIME(PS) = 9.821 TEMP(K) = 633.48 PRESS = 0.0 Etot = 8.9451 EKtot = 3.7765 EPtot = 5.1685 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.3969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7717 EAMBER (non-restraint) = 4.3969 ------------------------------------------------------------------------------ NSTEP = 9822 TIME(PS) = 9.822 TEMP(K) = 637.12 PRESS = 0.0 Etot = 8.9875 EKtot = 3.7983 EPtot = 5.1893 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.4172 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7721 EAMBER (non-restraint) = 4.4172 ------------------------------------------------------------------------------ NSTEP = 9823 TIME(PS) = 9.823 TEMP(K) = 658.38 PRESS = 0.0 Etot = 9.1349 EKtot = 3.9250 EPtot = 5.2100 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.4375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7725 EAMBER (non-restraint) = 4.4375 ------------------------------------------------------------------------------ NSTEP = 9824 TIME(PS) = 9.824 TEMP(K) = 677.05 PRESS = 0.0 Etot = 9.2671 EKtot = 4.0363 EPtot = 5.2308 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.4579 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7729 EAMBER (non-restraint) = 4.4579 ------------------------------------------------------------------------------ NSTEP = 9825 TIME(PS) = 9.825 TEMP(K) = 682.39 PRESS = 0.0 Etot = 9.3176 EKtot = 4.0681 EPtot = 5.2495 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.4761 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7734 EAMBER (non-restraint) = 4.4761 ------------------------------------------------------------------------------ NSTEP = 9826 TIME(PS) = 9.826 TEMP(K) = 693.97 PRESS = 0.0 Etot = 9.4045 EKtot = 4.1371 EPtot = 5.2674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.4937 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7737 EAMBER (non-restraint) = 4.4937 ------------------------------------------------------------------------------ NSTEP = 9827 TIME(PS) = 9.827 TEMP(K) = 697.12 PRESS = 0.0 Etot = 9.4407 EKtot = 4.1559 EPtot = 5.2848 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.5108 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7740 EAMBER (non-restraint) = 4.5108 ------------------------------------------------------------------------------ NSTEP = 9828 TIME(PS) = 9.828 TEMP(K) = 684.54 PRESS = 0.0 Etot = 9.3800 EKtot = 4.0809 EPtot = 5.2990 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.5248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7743 EAMBER (non-restraint) = 4.5248 ------------------------------------------------------------------------------ NSTEP = 9829 TIME(PS) = 9.829 TEMP(K) = 654.25 PRESS = 0.0 Etot = 9.2116 EKtot = 3.9004 EPtot = 5.3112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.5367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7745 EAMBER (non-restraint) = 4.5367 ------------------------------------------------------------------------------ NSTEP = 9830 TIME(PS) = 9.830 TEMP(K) = 650.77 PRESS = 0.0 Etot = 9.1984 EKtot = 3.8796 EPtot = 5.3188 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.5440 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7748 EAMBER (non-restraint) = 4.5440 ------------------------------------------------------------------------------ NSTEP = 9831 TIME(PS) = 9.831 TEMP(K) = 673.05 PRESS = 0.0 Etot = 9.3363 EKtot = 4.0124 EPtot = 5.3238 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.5488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7751 EAMBER (non-restraint) = 4.5488 ------------------------------------------------------------------------------ NSTEP = 9832 TIME(PS) = 9.832 TEMP(K) = 675.28 PRESS = 0.0 Etot = 9.3535 EKtot = 4.0257 EPtot = 5.3277 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.5526 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7751 EAMBER (non-restraint) = 4.5526 ------------------------------------------------------------------------------ NSTEP = 9833 TIME(PS) = 9.833 TEMP(K) = 662.20 PRESS = 0.0 Etot = 9.2780 EKtot = 3.9478 EPtot = 5.3302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.5552 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7750 EAMBER (non-restraint) = 4.5552 ------------------------------------------------------------------------------ NSTEP = 9834 TIME(PS) = 9.834 TEMP(K) = 655.01 PRESS = 0.0 Etot = 9.2371 EKtot = 3.9049 EPtot = 5.3322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.5573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7749 EAMBER (non-restraint) = 4.5573 ------------------------------------------------------------------------------ NSTEP = 9835 TIME(PS) = 9.835 TEMP(K) = 673.94 PRESS = 0.0 Etot = 9.3463 EKtot = 4.0177 EPtot = 5.3285 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.5537 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7748 EAMBER (non-restraint) = 4.5537 ------------------------------------------------------------------------------ NSTEP = 9836 TIME(PS) = 9.836 TEMP(K) = 682.62 PRESS = 0.0 Etot = 9.3921 EKtot = 4.0695 EPtot = 5.3227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.5477 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7750 EAMBER (non-restraint) = 4.5477 ------------------------------------------------------------------------------ NSTEP = 9837 TIME(PS) = 9.837 TEMP(K) = 677.64 PRESS = 0.0 Etot = 9.3536 EKtot = 4.0398 EPtot = 5.3138 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.5389 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7750 EAMBER (non-restraint) = 4.5389 ------------------------------------------------------------------------------ NSTEP = 9838 TIME(PS) = 9.838 TEMP(K) = 684.79 PRESS = 0.0 Etot = 9.3857 EKtot = 4.0824 EPtot = 5.3033 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.5284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7749 EAMBER (non-restraint) = 4.5284 ------------------------------------------------------------------------------ NSTEP = 9839 TIME(PS) = 9.839 TEMP(K) = 707.58 PRESS = 0.0 Etot = 9.5111 EKtot = 4.2183 EPtot = 5.2929 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.5178 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7750 EAMBER (non-restraint) = 4.5178 ------------------------------------------------------------------------------ NSTEP = 9840 TIME(PS) = 9.840 TEMP(K) = 701.42 PRESS = 0.0 Etot = 9.4652 EKtot = 4.1816 EPtot = 5.2836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.5083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7753 EAMBER (non-restraint) = 4.5083 ------------------------------------------------------------------------------ NSTEP = 9841 TIME(PS) = 9.841 TEMP(K) = 657.86 PRESS = 0.0 Etot = 9.1957 EKtot = 3.9219 EPtot = 5.2738 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.4982 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7756 EAMBER (non-restraint) = 4.4982 ------------------------------------------------------------------------------ NSTEP = 9842 TIME(PS) = 9.842 TEMP(K) = 644.51 PRESS = 0.0 Etot = 9.1049 EKtot = 3.8423 EPtot = 5.2626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.4867 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7759 EAMBER (non-restraint) = 4.4867 ------------------------------------------------------------------------------ NSTEP = 9843 TIME(PS) = 9.843 TEMP(K) = 655.59 PRESS = 0.0 Etot = 9.1537 EKtot = 3.9084 EPtot = 5.2453 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.4689 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7764 EAMBER (non-restraint) = 4.4689 ------------------------------------------------------------------------------ NSTEP = 9844 TIME(PS) = 9.844 TEMP(K) = 648.59 PRESS = 0.0 Etot = 9.0948 EKtot = 3.8666 EPtot = 5.2282 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.4513 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7769 EAMBER (non-restraint) = 4.4513 ------------------------------------------------------------------------------ NSTEP = 9845 TIME(PS) = 9.845 TEMP(K) = 626.81 PRESS = 0.0 Etot = 8.9482 EKtot = 3.7368 EPtot = 5.2115 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.4342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7773 EAMBER (non-restraint) = 4.4342 ------------------------------------------------------------------------------ NSTEP = 9846 TIME(PS) = 9.846 TEMP(K) = 634.44 PRESS = 0.0 Etot = 8.9757 EKtot = 3.7823 EPtot = 5.1934 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.4157 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7777 EAMBER (non-restraint) = 4.4157 ------------------------------------------------------------------------------ NSTEP = 9847 TIME(PS) = 9.847 TEMP(K) = 660.27 PRESS = 0.0 Etot = 9.1087 EKtot = 3.9363 EPtot = 5.1725 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.3943 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7781 EAMBER (non-restraint) = 4.3943 ------------------------------------------------------------------------------ NSTEP = 9848 TIME(PS) = 9.848 TEMP(K) = 658.00 PRESS = 0.0 Etot = 9.0734 EKtot = 3.9227 EPtot = 5.1507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.3721 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7786 EAMBER (non-restraint) = 4.3721 ------------------------------------------------------------------------------ NSTEP = 9849 TIME(PS) = 9.849 TEMP(K) = 641.78 PRESS = 0.0 Etot = 8.9524 EKtot = 3.8260 EPtot = 5.1264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.3473 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7791 EAMBER (non-restraint) = 4.3473 ------------------------------------------------------------------------------ NSTEP = 9850 TIME(PS) = 9.850 TEMP(K) = 651.04 PRESS = 0.0 Etot = 8.9797 EKtot = 3.8812 EPtot = 5.0984 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.3187 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7798 EAMBER (non-restraint) = 4.3187 ------------------------------------------------------------------------------ NSTEP = 9851 TIME(PS) = 9.851 TEMP(K) = 677.21 PRESS = 0.0 Etot = 9.1066 EKtot = 4.0372 EPtot = 5.0693 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.2889 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7805 EAMBER (non-restraint) = 4.2889 ------------------------------------------------------------------------------ NSTEP = 9852 TIME(PS) = 9.852 TEMP(K) = 693.29 PRESS = 0.0 Etot = 9.1722 EKtot = 4.1331 EPtot = 5.0391 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.2578 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7813 EAMBER (non-restraint) = 4.2578 ------------------------------------------------------------------------------ NSTEP = 9853 TIME(PS) = 9.853 TEMP(K) = 720.25 PRESS = 0.0 Etot = 9.2997 EKtot = 4.2938 EPtot = 5.0058 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.2239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7820 EAMBER (non-restraint) = 4.2239 ------------------------------------------------------------------------------ NSTEP = 9854 TIME(PS) = 9.854 TEMP(K) = 728.42 PRESS = 0.0 Etot = 9.3136 EKtot = 4.3425 EPtot = 4.9710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.1883 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7827 EAMBER (non-restraint) = 4.1883 ------------------------------------------------------------------------------ NSTEP = 9855 TIME(PS) = 9.855 TEMP(K) = 719.75 PRESS = 0.0 Etot = 9.2288 EKtot = 4.2909 EPtot = 4.9379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.1544 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7835 EAMBER (non-restraint) = 4.1544 ------------------------------------------------------------------------------ NSTEP = 9856 TIME(PS) = 9.856 TEMP(K) = 726.83 PRESS = 0.0 Etot = 9.2360 EKtot = 4.3330 EPtot = 4.9030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.1187 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7842 EAMBER (non-restraint) = 4.1187 ------------------------------------------------------------------------------ NSTEP = 9857 TIME(PS) = 9.857 TEMP(K) = 727.08 PRESS = 0.0 Etot = 9.2015 EKtot = 4.3345 EPtot = 4.8669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.0820 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7850 EAMBER (non-restraint) = 4.0820 ------------------------------------------------------------------------------ NSTEP = 9858 TIME(PS) = 9.858 TEMP(K) = 738.81 PRESS = 0.0 Etot = 9.2324 EKtot = 4.4045 EPtot = 4.8279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.0419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7859 EAMBER (non-restraint) = 4.0419 ------------------------------------------------------------------------------ NSTEP = 9859 TIME(PS) = 9.859 TEMP(K) = 740.57 PRESS = 0.0 Etot = 9.2041 EKtot = 4.4150 EPtot = 4.7891 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.0023 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7868 EAMBER (non-restraint) = 4.0023 ------------------------------------------------------------------------------ NSTEP = 9860 TIME(PS) = 9.860 TEMP(K) = 738.14 PRESS = 0.0 Etot = 9.1498 EKtot = 4.4005 EPtot = 4.7493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.9615 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7878 EAMBER (non-restraint) = 3.9615 ------------------------------------------------------------------------------ NSTEP = 9861 TIME(PS) = 9.861 TEMP(K) = 759.25 PRESS = 0.0 Etot = 9.2358 EKtot = 4.5264 EPtot = 4.7094 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.9207 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7887 EAMBER (non-restraint) = 3.9207 ------------------------------------------------------------------------------ NSTEP = 9862 TIME(PS) = 9.862 TEMP(K) = 773.72 PRESS = 0.0 Etot = 9.2802 EKtot = 4.6126 EPtot = 4.6676 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.8780 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7896 EAMBER (non-restraint) = 3.8780 ------------------------------------------------------------------------------ NSTEP = 9863 TIME(PS) = 9.863 TEMP(K) = 767.35 PRESS = 0.0 Etot = 9.1964 EKtot = 4.5746 EPtot = 4.6218 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.8314 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7905 EAMBER (non-restraint) = 3.8314 ------------------------------------------------------------------------------ NSTEP = 9864 TIME(PS) = 9.864 TEMP(K) = 776.37 PRESS = 0.0 Etot = 9.2030 EKtot = 4.6284 EPtot = 4.5746 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.7831 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7915 EAMBER (non-restraint) = 3.7831 ------------------------------------------------------------------------------ NSTEP = 9865 TIME(PS) = 9.865 TEMP(K) = 800.13 PRESS = 0.0 Etot = 9.2962 EKtot = 4.7700 EPtot = 4.5262 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.7334 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7928 EAMBER (non-restraint) = 3.7334 ------------------------------------------------------------------------------ NSTEP = 9866 TIME(PS) = 9.866 TEMP(K) = 803.98 PRESS = 0.0 Etot = 9.2697 EKtot = 4.7930 EPtot = 4.4767 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.6827 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7941 EAMBER (non-restraint) = 3.6827 ------------------------------------------------------------------------------ NSTEP = 9867 TIME(PS) = 9.867 TEMP(K) = 810.10 PRESS = 0.0 Etot = 9.2592 EKtot = 4.8295 EPtot = 4.4297 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.6345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7952 EAMBER (non-restraint) = 3.6345 ------------------------------------------------------------------------------ NSTEP = 9868 TIME(PS) = 9.868 TEMP(K) = 819.80 PRESS = 0.0 Etot = 9.2692 EKtot = 4.8873 EPtot = 4.3819 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.5855 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7965 EAMBER (non-restraint) = 3.5855 ------------------------------------------------------------------------------ NSTEP = 9869 TIME(PS) = 9.869 TEMP(K) = 836.11 PRESS = 0.0 Etot = 9.3183 EKtot = 4.9845 EPtot = 4.3338 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.5361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7977 EAMBER (non-restraint) = 3.5361 ------------------------------------------------------------------------------ NSTEP = 9870 TIME(PS) = 9.870 TEMP(K) = 859.11 PRESS = 0.0 Etot = 9.4084 EKtot = 5.1216 EPtot = 4.2868 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.4876 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.7991 EAMBER (non-restraint) = 3.4876 ------------------------------------------------------------------------------ NSTEP = 9871 TIME(PS) = 9.871 TEMP(K) = 881.00 PRESS = 0.0 Etot = 9.4928 EKtot = 5.2522 EPtot = 4.2407 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.4401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8006 EAMBER (non-restraint) = 3.4401 ------------------------------------------------------------------------------ NSTEP = 9872 TIME(PS) = 9.872 TEMP(K) = 909.08 PRESS = 0.0 Etot = 9.6127 EKtot = 5.4196 EPtot = 4.1931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.3913 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8019 EAMBER (non-restraint) = 3.3913 ------------------------------------------------------------------------------ NSTEP = 9873 TIME(PS) = 9.873 TEMP(K) = 924.13 PRESS = 0.0 Etot = 9.6521 EKtot = 5.5093 EPtot = 4.1428 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.3397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8031 EAMBER (non-restraint) = 3.3397 ------------------------------------------------------------------------------ NSTEP = 9874 TIME(PS) = 9.874 TEMP(K) = 941.31 PRESS = 0.0 Etot = 9.7033 EKtot = 5.6117 EPtot = 4.0916 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.2873 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8043 EAMBER (non-restraint) = 3.2873 ------------------------------------------------------------------------------ NSTEP = 9875 TIME(PS) = 9.875 TEMP(K) = 958.19 PRESS = 0.0 Etot = 9.7527 EKtot = 5.7123 EPtot = 4.0404 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.2348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8056 EAMBER (non-restraint) = 3.2348 ------------------------------------------------------------------------------ NSTEP = 9876 TIME(PS) = 9.876 TEMP(K) = 960.79 PRESS = 0.0 Etot = 9.7183 EKtot = 5.7278 EPtot = 3.9905 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.1835 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8070 EAMBER (non-restraint) = 3.1835 ------------------------------------------------------------------------------ NSTEP = 9877 TIME(PS) = 9.877 TEMP(K) = 953.70 PRESS = 0.0 Etot = 9.6271 EKtot = 5.6855 EPtot = 3.9416 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.1333 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8083 EAMBER (non-restraint) = 3.1333 ------------------------------------------------------------------------------ NSTEP = 9878 TIME(PS) = 9.878 TEMP(K) = 963.88 PRESS = 0.0 Etot = 9.6385 EKtot = 5.7463 EPtot = 3.8922 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.0826 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8097 EAMBER (non-restraint) = 3.0826 ------------------------------------------------------------------------------ NSTEP = 9879 TIME(PS) = 9.879 TEMP(K) = 997.31 PRESS = 0.0 Etot = 9.7872 EKtot = 5.9455 EPtot = 3.8416 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3.0308 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8109 EAMBER (non-restraint) = 3.0308 ------------------------------------------------------------------------------ NSTEP = 9880 TIME(PS) = 9.880 TEMP(K) = 1022.21 PRESS = 0.0 Etot = 9.8843 EKtot = 6.0940 EPtot = 3.7903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.9781 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8122 EAMBER (non-restraint) = 2.9781 ------------------------------------------------------------------------------ NSTEP = 9881 TIME(PS) = 9.881 TEMP(K) = 1026.72 PRESS = 0.0 Etot = 9.8573 EKtot = 6.1208 EPtot = 3.7365 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.9230 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8136 EAMBER (non-restraint) = 2.9230 ------------------------------------------------------------------------------ NSTEP = 9882 TIME(PS) = 9.882 TEMP(K) = 1029.69 PRESS = 0.0 Etot = 9.8206 EKtot = 6.1386 EPtot = 3.6820 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.8672 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8148 EAMBER (non-restraint) = 2.8672 ------------------------------------------------------------------------------ NSTEP = 9883 TIME(PS) = 9.883 TEMP(K) = 1035.35 PRESS = 0.0 Etot = 9.7984 EKtot = 6.1723 EPtot = 3.6260 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.8100 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8160 EAMBER (non-restraint) = 2.8100 ------------------------------------------------------------------------------ NSTEP = 9884 TIME(PS) = 9.884 TEMP(K) = 1030.68 PRESS = 0.0 Etot = 9.7132 EKtot = 6.1445 EPtot = 3.5687 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.7515 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8172 EAMBER (non-restraint) = 2.7515 ------------------------------------------------------------------------------ NSTEP = 9885 TIME(PS) = 9.885 TEMP(K) = 1020.56 PRESS = 0.0 Etot = 9.5964 EKtot = 6.0842 EPtot = 3.5122 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.6939 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8183 EAMBER (non-restraint) = 2.6939 ------------------------------------------------------------------------------ NSTEP = 9886 TIME(PS) = 9.886 TEMP(K) = 1021.96 PRESS = 0.0 Etot = 9.5489 EKtot = 6.0925 EPtot = 3.4564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.6369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8194 EAMBER (non-restraint) = 2.6369 ------------------------------------------------------------------------------ NSTEP = 9887 TIME(PS) = 9.887 TEMP(K) = 1057.08 PRESS = 0.0 Etot = 9.7028 EKtot = 6.3018 EPtot = 3.4009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.5804 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8205 EAMBER (non-restraint) = 2.5804 ------------------------------------------------------------------------------ NSTEP = 9888 TIME(PS) = 9.888 TEMP(K) = 1082.08 PRESS = 0.0 Etot = 9.7956 EKtot = 6.4509 EPtot = 3.3446 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.5229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8217 EAMBER (non-restraint) = 2.5229 ------------------------------------------------------------------------------ NSTEP = 9889 TIME(PS) = 9.889 TEMP(K) = 1080.90 PRESS = 0.0 Etot = 9.7326 EKtot = 6.4439 EPtot = 3.2887 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.4657 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8230 EAMBER (non-restraint) = 2.4657 ------------------------------------------------------------------------------ NSTEP = 9890 TIME(PS) = 9.890 TEMP(K) = 1083.71 PRESS = 0.0 Etot = 9.6937 EKtot = 6.4606 EPtot = 3.2330 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.4085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8245 EAMBER (non-restraint) = 2.4085 ------------------------------------------------------------------------------ NSTEP = 9891 TIME(PS) = 9.891 TEMP(K) = 1093.56 PRESS = 0.0 Etot = 9.6972 EKtot = 6.5194 EPtot = 3.1778 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.3518 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8260 EAMBER (non-restraint) = 2.3518 ------------------------------------------------------------------------------ NSTEP = 9892 TIME(PS) = 9.892 TEMP(K) = 1096.54 PRESS = 0.0 Etot = 9.6610 EKtot = 6.5371 EPtot = 3.1239 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.2963 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8276 EAMBER (non-restraint) = 2.2963 ------------------------------------------------------------------------------ NSTEP = 9893 TIME(PS) = 9.893 TEMP(K) = 1089.47 PRESS = 0.0 Etot = 9.5649 EKtot = 6.4949 EPtot = 3.0699 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.2410 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8290 EAMBER (non-restraint) = 2.2410 ------------------------------------------------------------------------------ NSTEP = 9894 TIME(PS) = 9.894 TEMP(K) = 1095.83 PRESS = 0.0 Etot = 9.5504 EKtot = 6.5329 EPtot = 3.0175 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.1871 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8304 EAMBER (non-restraint) = 2.1871 ------------------------------------------------------------------------------ NSTEP = 9895 TIME(PS) = 9.895 TEMP(K) = 1128.13 PRESS = 0.0 Etot = 9.6923 EKtot = 6.7255 EPtot = 2.9668 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.1348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8320 EAMBER (non-restraint) = 2.1348 ------------------------------------------------------------------------------ NSTEP = 9896 TIME(PS) = 9.896 TEMP(K) = 1160.41 PRESS = 0.0 Etot = 9.8328 EKtot = 6.9179 EPtot = 2.9149 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.0812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8338 EAMBER (non-restraint) = 2.0812 ------------------------------------------------------------------------------ NSTEP = 9897 TIME(PS) = 9.897 TEMP(K) = 1177.22 PRESS = 0.0 Etot = 9.8806 EKtot = 7.0181 EPtot = 2.8625 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2.0269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8356 EAMBER (non-restraint) = 2.0269 ------------------------------------------------------------------------------ NSTEP = 9898 TIME(PS) = 9.898 TEMP(K) = 1176.92 PRESS = 0.0 Etot = 9.8257 EKtot = 7.0163 EPtot = 2.8094 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.9720 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8374 EAMBER (non-restraint) = 1.9720 ------------------------------------------------------------------------------ NSTEP = 9899 TIME(PS) = 9.899 TEMP(K) = 1176.65 PRESS = 0.0 Etot = 9.7718 EKtot = 7.0147 EPtot = 2.7571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.9180 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8391 EAMBER (non-restraint) = 1.9180 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 9.900 TEMP(K) = 1180.46 PRESS = 0.0 Etot = 9.7428 EKtot = 7.0374 EPtot = 2.7054 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.8644 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8409 EAMBER (non-restraint) = 1.8644 ------------------------------------------------------------------------------ NSTEP = 9901 TIME(PS) = 9.901 TEMP(K) = 1190.31 PRESS = 0.0 Etot = 9.7511 EKtot = 7.0961 EPtot = 2.6550 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.8123 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8427 EAMBER (non-restraint) = 1.8123 ------------------------------------------------------------------------------ NSTEP = 9902 TIME(PS) = 9.902 TEMP(K) = 1231.77 PRESS = 0.0 Etot = 9.9476 EKtot = 7.3433 EPtot = 2.6044 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.7598 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8446 EAMBER (non-restraint) = 1.7598 ------------------------------------------------------------------------------ NSTEP = 9903 TIME(PS) = 9.903 TEMP(K) = 1255.08 PRESS = 0.0 Etot = 10.0352 EKtot = 7.4822 EPtot = 2.5529 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.7065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8465 EAMBER (non-restraint) = 1.7065 ------------------------------------------------------------------------------ NSTEP = 9904 TIME(PS) = 9.904 TEMP(K) = 1268.03 PRESS = 0.0 Etot = 10.0619 EKtot = 7.5595 EPtot = 2.5025 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.6541 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8483 EAMBER (non-restraint) = 1.6541 ------------------------------------------------------------------------------ NSTEP = 9905 TIME(PS) = 9.905 TEMP(K) = 1273.23 PRESS = 0.0 Etot = 10.0418 EKtot = 7.5905 EPtot = 2.4513 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.6015 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8499 EAMBER (non-restraint) = 1.6015 ------------------------------------------------------------------------------ NSTEP = 9906 TIME(PS) = 9.906 TEMP(K) = 1261.78 PRESS = 0.0 Etot = 9.9247 EKtot = 7.5222 EPtot = 2.4025 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.5510 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8515 EAMBER (non-restraint) = 1.5510 ------------------------------------------------------------------------------ NSTEP = 9907 TIME(PS) = 9.907 TEMP(K) = 1273.01 PRESS = 0.0 Etot = 9.9447 EKtot = 7.5891 EPtot = 2.3555 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.5025 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8531 EAMBER (non-restraint) = 1.5025 ------------------------------------------------------------------------------ NSTEP = 9908 TIME(PS) = 9.908 TEMP(K) = 1278.19 PRESS = 0.0 Etot = 9.9290 EKtot = 7.6200 EPtot = 2.3090 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.4544 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8546 EAMBER (non-restraint) = 1.4544 ------------------------------------------------------------------------------ NSTEP = 9909 TIME(PS) = 9.909 TEMP(K) = 1276.57 PRESS = 0.0 Etot = 9.8741 EKtot = 7.6104 EPtot = 2.2638 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.4075 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8562 EAMBER (non-restraint) = 1.4075 ------------------------------------------------------------------------------ NSTEP = 9910 TIME(PS) = 9.910 TEMP(K) = 1294.30 PRESS = 0.0 Etot = 9.9358 EKtot = 7.7161 EPtot = 2.2197 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.3619 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8579 EAMBER (non-restraint) = 1.3619 ------------------------------------------------------------------------------ NSTEP = 9911 TIME(PS) = 9.911 TEMP(K) = 1328.36 PRESS = 0.0 Etot = 10.0950 EKtot = 7.9191 EPtot = 2.1759 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.3164 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8595 EAMBER (non-restraint) = 1.3164 ------------------------------------------------------------------------------ NSTEP = 9912 TIME(PS) = 9.912 TEMP(K) = 1336.24 PRESS = 0.0 Etot = 10.0988 EKtot = 7.9661 EPtot = 2.1327 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.2716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8611 EAMBER (non-restraint) = 1.2716 ------------------------------------------------------------------------------ NSTEP = 9913 TIME(PS) = 9.913 TEMP(K) = 1328.21 PRESS = 0.0 Etot = 10.0086 EKtot = 7.9183 EPtot = 2.0903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.2275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8628 EAMBER (non-restraint) = 1.2275 ------------------------------------------------------------------------------ NSTEP = 9914 TIME(PS) = 9.914 TEMP(K) = 1329.76 PRESS = 0.0 Etot = 9.9769 EKtot = 7.9275 EPtot = 2.0495 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.1850 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8644 EAMBER (non-restraint) = 1.1850 ------------------------------------------------------------------------------ NSTEP = 9915 TIME(PS) = 9.915 TEMP(K) = 1344.15 PRESS = 0.0 Etot = 10.0231 EKtot = 8.0132 EPtot = 2.0099 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.1438 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8661 EAMBER (non-restraint) = 1.1438 ------------------------------------------------------------------------------ NSTEP = 9916 TIME(PS) = 9.916 TEMP(K) = 1367.19 PRESS = 0.0 Etot = 10.1216 EKtot = 8.1506 EPtot = 1.9709 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.1032 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8677 EAMBER (non-restraint) = 1.1032 ------------------------------------------------------------------------------ NSTEP = 9917 TIME(PS) = 9.917 TEMP(K) = 1392.74 PRESS = 0.0 Etot = 10.2356 EKtot = 8.3029 EPtot = 1.9327 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.0631 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8696 EAMBER (non-restraint) = 1.0631 ------------------------------------------------------------------------------ NSTEP = 9918 TIME(PS) = 9.918 TEMP(K) = 1406.27 PRESS = 0.0 Etot = 10.2782 EKtot = 8.3836 EPtot = 1.8946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1.0232 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8714 EAMBER (non-restraint) = 1.0232 ------------------------------------------------------------------------------ NSTEP = 9919 TIME(PS) = 9.919 TEMP(K) = 1410.38 PRESS = 0.0 Etot = 10.2651 EKtot = 8.4081 EPtot = 1.8571 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.9840 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8731 EAMBER (non-restraint) = 0.9840 ------------------------------------------------------------------------------ NSTEP = 9920 TIME(PS) = 9.920 TEMP(K) = 1418.05 PRESS = 0.0 Etot = 10.2740 EKtot = 8.4538 EPtot = 1.8202 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.9455 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8747 EAMBER (non-restraint) = 0.9455 ------------------------------------------------------------------------------ NSTEP = 9921 TIME(PS) = 9.921 TEMP(K) = 1418.39 PRESS = 0.0 Etot = 10.2393 EKtot = 8.4558 EPtot = 1.7834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.9071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8763 EAMBER (non-restraint) = 0.9071 ------------------------------------------------------------------------------ NSTEP = 9922 TIME(PS) = 9.922 TEMP(K) = 1426.41 PRESS = 0.0 Etot = 10.2509 EKtot = 8.5036 EPtot = 1.7473 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.8694 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8779 EAMBER (non-restraint) = 0.8694 ------------------------------------------------------------------------------ NSTEP = 9923 TIME(PS) = 9.923 TEMP(K) = 1416.95 PRESS = 0.0 Etot = 10.1588 EKtot = 8.4473 EPtot = 1.7116 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.8321 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8795 EAMBER (non-restraint) = 0.8321 ------------------------------------------------------------------------------ NSTEP = 9924 TIME(PS) = 9.924 TEMP(K) = 1417.71 PRESS = 0.0 Etot = 10.1286 EKtot = 8.4518 EPtot = 1.6768 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.7956 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8812 EAMBER (non-restraint) = 0.7956 ------------------------------------------------------------------------------ NSTEP = 9925 TIME(PS) = 9.925 TEMP(K) = 1402.97 PRESS = 0.0 Etot = 10.0065 EKtot = 8.3639 EPtot = 1.6426 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.7597 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8829 EAMBER (non-restraint) = 0.7597 ------------------------------------------------------------------------------ NSTEP = 9926 TIME(PS) = 9.926 TEMP(K) = 1380.09 PRESS = 0.0 Etot = 9.8370 EKtot = 8.2275 EPtot = 1.6095 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.7248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8847 EAMBER (non-restraint) = 0.7248 ------------------------------------------------------------------------------ NSTEP = 9927 TIME(PS) = 9.927 TEMP(K) = 1395.67 PRESS = 0.0 Etot = 9.8975 EKtot = 8.3204 EPtot = 1.5771 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.6909 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8863 EAMBER (non-restraint) = 0.6909 ------------------------------------------------------------------------------ NSTEP = 9928 TIME(PS) = 9.928 TEMP(K) = 1408.56 PRESS = 0.0 Etot = 9.9421 EKtot = 8.3972 EPtot = 1.5449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.6574 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8876 EAMBER (non-restraint) = 0.6574 ------------------------------------------------------------------------------ NSTEP = 9929 TIME(PS) = 9.929 TEMP(K) = 1429.30 PRESS = 0.0 Etot = 10.0341 EKtot = 8.5209 EPtot = 1.5132 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.6243 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8889 EAMBER (non-restraint) = 0.6243 ------------------------------------------------------------------------------ NSTEP = 9930 TIME(PS) = 9.930 TEMP(K) = 1447.68 PRESS = 0.0 Etot = 10.1124 EKtot = 8.6304 EPtot = 1.4819 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.5915 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8904 EAMBER (non-restraint) = 0.5915 ------------------------------------------------------------------------------ NSTEP = 9931 TIME(PS) = 9.931 TEMP(K) = 1473.99 PRESS = 0.0 Etot = 10.2381 EKtot = 8.7873 EPtot = 1.4508 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.5587 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8921 EAMBER (non-restraint) = 0.5587 ------------------------------------------------------------------------------ NSTEP = 9932 TIME(PS) = 9.932 TEMP(K) = 1518.30 PRESS = 0.0 Etot = 10.4709 EKtot = 9.0515 EPtot = 1.4194 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.5257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8937 EAMBER (non-restraint) = 0.5257 ------------------------------------------------------------------------------ NSTEP = 9933 TIME(PS) = 9.933 TEMP(K) = 1570.04 PRESS = 0.0 Etot = 10.7482 EKtot = 9.3599 EPtot = 1.3883 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.4929 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8954 EAMBER (non-restraint) = 0.4929 ------------------------------------------------------------------------------ NSTEP = 9934 TIME(PS) = 9.934 TEMP(K) = 1608.33 PRESS = 0.0 Etot = 10.9457 EKtot = 9.5882 EPtot = 1.3575 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.4602 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8974 EAMBER (non-restraint) = 0.4602 ------------------------------------------------------------------------------ NSTEP = 9935 TIME(PS) = 9.935 TEMP(K) = 1624.71 PRESS = 0.0 Etot = 11.0133 EKtot = 9.6858 EPtot = 1.3275 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.4282 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.8993 EAMBER (non-restraint) = 0.4282 ------------------------------------------------------------------------------ NSTEP = 9936 TIME(PS) = 9.936 TEMP(K) = 1628.13 PRESS = 0.0 Etot = 11.0041 EKtot = 9.7062 EPtot = 1.2979 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.3966 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9012 EAMBER (non-restraint) = 0.3966 ------------------------------------------------------------------------------ NSTEP = 9937 TIME(PS) = 9.937 TEMP(K) = 1597.32 PRESS = 0.0 Etot = 10.7920 EKtot = 9.5225 EPtot = 1.2695 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.3662 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9033 EAMBER (non-restraint) = 0.3662 ------------------------------------------------------------------------------ NSTEP = 9938 TIME(PS) = 9.938 TEMP(K) = 1567.91 PRESS = 0.0 Etot = 10.5895 EKtot = 9.3472 EPtot = 1.2423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.3371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9052 EAMBER (non-restraint) = 0.3371 ------------------------------------------------------------------------------ NSTEP = 9939 TIME(PS) = 9.939 TEMP(K) = 1568.78 PRESS = 0.0 Etot = 10.5685 EKtot = 9.3524 EPtot = 1.2161 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.3089 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9072 EAMBER (non-restraint) = 0.3089 ------------------------------------------------------------------------------ NSTEP = 9940 TIME(PS) = 9.940 TEMP(K) = 1581.78 PRESS = 0.0 Etot = 10.6202 EKtot = 9.4299 EPtot = 1.1903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.2811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9092 EAMBER (non-restraint) = 0.2811 ------------------------------------------------------------------------------ NSTEP = 9941 TIME(PS) = 9.941 TEMP(K) = 1594.87 PRESS = 0.0 Etot = 10.6733 EKtot = 9.5079 EPtot = 1.1654 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.2541 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9113 EAMBER (non-restraint) = 0.2541 ------------------------------------------------------------------------------ NSTEP = 9942 TIME(PS) = 9.942 TEMP(K) = 1605.82 PRESS = 0.0 Etot = 10.7146 EKtot = 9.5732 EPtot = 1.1413 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.2279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9135 EAMBER (non-restraint) = 0.2279 ------------------------------------------------------------------------------ NSTEP = 9943 TIME(PS) = 9.943 TEMP(K) = 1603.21 PRESS = 0.0 Etot = 10.6755 EKtot = 9.5577 EPtot = 1.1179 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.2023 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9156 EAMBER (non-restraint) = 0.2023 ------------------------------------------------------------------------------ NSTEP = 9944 TIME(PS) = 9.944 TEMP(K) = 1615.81 PRESS = 0.0 Etot = 10.7280 EKtot = 9.6328 EPtot = 1.0952 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.1775 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9177 EAMBER (non-restraint) = 0.1775 ------------------------------------------------------------------------------ NSTEP = 9945 TIME(PS) = 9.945 TEMP(K) = 1631.75 PRESS = 0.0 Etot = 10.8010 EKtot = 9.7278 EPtot = 1.0732 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.1532 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9199 EAMBER (non-restraint) = 0.1532 ------------------------------------------------------------------------------ NSTEP = 9946 TIME(PS) = 9.946 TEMP(K) = 1614.32 PRESS = 0.0 Etot = 10.6757 EKtot = 9.6239 EPtot = 1.0518 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.1296 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9222 EAMBER (non-restraint) = 0.1296 ------------------------------------------------------------------------------ NSTEP = 9947 TIME(PS) = 9.947 TEMP(K) = 1586.66 PRESS = 0.0 Etot = 10.4903 EKtot = 9.4590 EPtot = 1.0313 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.1069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9243 EAMBER (non-restraint) = 0.1069 ------------------------------------------------------------------------------ NSTEP = 9948 TIME(PS) = 9.948 TEMP(K) = 1580.11 PRESS = 0.0 Etot = 10.4316 EKtot = 9.4199 EPtot = 1.0116 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0853 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9263 EAMBER (non-restraint) = 0.0853 ------------------------------------------------------------------------------ NSTEP = 9949 TIME(PS) = 9.949 TEMP(K) = 1621.27 PRESS = 0.0 Etot = 10.6578 EKtot = 9.6653 EPtot = 0.9925 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0642 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9282 EAMBER (non-restraint) = 0.0642 ------------------------------------------------------------------------------ NSTEP = 9950 TIME(PS) = 9.950 TEMP(K) = 1656.28 PRESS = 0.0 Etot = 10.8475 EKtot = 9.8740 EPtot = 0.9735 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0432 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9303 EAMBER (non-restraint) = 0.0432 ------------------------------------------------------------------------------ NSTEP = 9951 TIME(PS) = 9.951 TEMP(K) = 1643.29 PRESS = 0.0 Etot = 10.7517 EKtot = 9.7966 EPtot = 0.9551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9323 EAMBER (non-restraint) = 0.0228 ------------------------------------------------------------------------------ NSTEP = 9952 TIME(PS) = 9.952 TEMP(K) = 1643.21 PRESS = 0.0 Etot = 10.7335 EKtot = 9.7961 EPtot = 0.9374 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0031 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9343 EAMBER (non-restraint) = 0.0031 ------------------------------------------------------------------------------ NSTEP = 9953 TIME(PS) = 9.953 TEMP(K) = 1626.13 PRESS = 0.0 Etot = 10.6143 EKtot = 9.6943 EPtot = 0.9201 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9361 EAMBER (non-restraint) = -0.0161 ------------------------------------------------------------------------------ NSTEP = 9954 TIME(PS) = 9.954 TEMP(K) = 1591.45 PRESS = 0.0 Etot = 10.3914 EKtot = 9.4876 EPtot = 0.9038 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0343 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9381 EAMBER (non-restraint) = -0.0343 ------------------------------------------------------------------------------ NSTEP = 9955 TIME(PS) = 9.955 TEMP(K) = 1569.21 PRESS = 0.0 Etot = 10.2433 EKtot = 9.3550 EPtot = 0.8883 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0517 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9400 EAMBER (non-restraint) = -0.0517 ------------------------------------------------------------------------------ NSTEP = 9956 TIME(PS) = 9.956 TEMP(K) = 1525.72 PRESS = 0.0 Etot = 9.9693 EKtot = 9.0957 EPtot = 0.8736 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0683 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9419 EAMBER (non-restraint) = -0.0683 ------------------------------------------------------------------------------ NSTEP = 9957 TIME(PS) = 9.957 TEMP(K) = 1506.68 PRESS = 0.0 Etot = 9.8420 EKtot = 8.9822 EPtot = 0.8598 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0838 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9436 EAMBER (non-restraint) = -0.0838 ------------------------------------------------------------------------------ NSTEP = 9958 TIME(PS) = 9.958 TEMP(K) = 1498.26 PRESS = 0.0 Etot = 9.7781 EKtot = 8.9320 EPtot = 0.8462 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9455 EAMBER (non-restraint) = -0.0994 ------------------------------------------------------------------------------ NSTEP = 9959 TIME(PS) = 9.959 TEMP(K) = 1496.93 PRESS = 0.0 Etot = 9.7568 EKtot = 8.9241 EPtot = 0.8327 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1144 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9471 EAMBER (non-restraint) = -0.1144 ------------------------------------------------------------------------------ NSTEP = 9960 TIME(PS) = 9.960 TEMP(K) = 1525.17 PRESS = 0.0 Etot = 9.9123 EKtot = 9.0924 EPtot = 0.8199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9489 EAMBER (non-restraint) = -0.1290 ------------------------------------------------------------------------------ NSTEP = 9961 TIME(PS) = 9.961 TEMP(K) = 1565.57 PRESS = 0.0 Etot = 10.1405 EKtot = 9.3333 EPtot = 0.8073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1434 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9506 EAMBER (non-restraint) = -0.1434 ------------------------------------------------------------------------------ NSTEP = 9962 TIME(PS) = 9.962 TEMP(K) = 1565.46 PRESS = 0.0 Etot = 10.1272 EKtot = 9.3326 EPtot = 0.7946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1579 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9525 EAMBER (non-restraint) = -0.1579 ------------------------------------------------------------------------------ NSTEP = 9963 TIME(PS) = 9.963 TEMP(K) = 1550.65 PRESS = 0.0 Etot = 10.0269 EKtot = 9.2443 EPtot = 0.7826 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9545 EAMBER (non-restraint) = -0.1719 ------------------------------------------------------------------------------ NSTEP = 9964 TIME(PS) = 9.964 TEMP(K) = 1565.87 PRESS = 0.0 Etot = 10.1061 EKtot = 9.3351 EPtot = 0.7710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1857 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9567 EAMBER (non-restraint) = -0.1857 ------------------------------------------------------------------------------ NSTEP = 9965 TIME(PS) = 9.965 TEMP(K) = 1557.27 PRESS = 0.0 Etot = 10.0437 EKtot = 9.2838 EPtot = 0.7599 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9588 EAMBER (non-restraint) = -0.1989 ------------------------------------------------------------------------------ NSTEP = 9966 TIME(PS) = 9.966 TEMP(K) = 1566.41 PRESS = 0.0 Etot = 10.0877 EKtot = 9.3383 EPtot = 0.7494 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2117 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9611 EAMBER (non-restraint) = -0.2117 ------------------------------------------------------------------------------ NSTEP = 9967 TIME(PS) = 9.967 TEMP(K) = 1594.63 PRESS = 0.0 Etot = 10.2456 EKtot = 9.5065 EPtot = 0.7391 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2244 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9635 EAMBER (non-restraint) = -0.2244 ------------------------------------------------------------------------------ NSTEP = 9968 TIME(PS) = 9.968 TEMP(K) = 1584.20 PRESS = 0.0 Etot = 10.1735 EKtot = 9.4443 EPtot = 0.7292 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9660 EAMBER (non-restraint) = -0.2368 ------------------------------------------------------------------------------ NSTEP = 9969 TIME(PS) = 9.969 TEMP(K) = 1600.75 PRESS = 0.0 Etot = 10.2629 EKtot = 9.5430 EPtot = 0.7199 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2485 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9684 EAMBER (non-restraint) = -0.2485 ------------------------------------------------------------------------------ NSTEP = 9970 TIME(PS) = 9.970 TEMP(K) = 1629.20 PRESS = 0.0 Etot = 10.4237 EKtot = 9.7126 EPtot = 0.7111 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2600 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9711 EAMBER (non-restraint) = -0.2600 ------------------------------------------------------------------------------ NSTEP = 9971 TIME(PS) = 9.971 TEMP(K) = 1629.26 PRESS = 0.0 Etot = 10.4157 EKtot = 9.7129 EPtot = 0.7028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2710 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9738 EAMBER (non-restraint) = -0.2710 ------------------------------------------------------------------------------ NSTEP = 9972 TIME(PS) = 9.972 TEMP(K) = 1660.96 PRESS = 0.0 Etot = 10.5970 EKtot = 9.9019 EPtot = 0.6950 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9766 EAMBER (non-restraint) = -0.2816 ------------------------------------------------------------------------------ NSTEP = 9973 TIME(PS) = 9.973 TEMP(K) = 1687.47 PRESS = 0.0 Etot = 10.7472 EKtot = 10.0600 EPtot = 0.6872 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.2921 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9793 EAMBER (non-restraint) = -0.2921 ------------------------------------------------------------------------------ NSTEP = 9974 TIME(PS) = 9.974 TEMP(K) = 1693.82 PRESS = 0.0 Etot = 10.7778 EKtot = 10.0978 EPtot = 0.6799 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3022 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9821 EAMBER (non-restraint) = -0.3022 ------------------------------------------------------------------------------ NSTEP = 9975 TIME(PS) = 9.975 TEMP(K) = 1696.95 PRESS = 0.0 Etot = 10.7894 EKtot = 10.1165 EPtot = 0.6729 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3121 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9849 EAMBER (non-restraint) = -0.3121 ------------------------------------------------------------------------------ NSTEP = 9976 TIME(PS) = 9.976 TEMP(K) = 1699.12 PRESS = 0.0 Etot = 10.7956 EKtot = 10.1295 EPtot = 0.6662 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3215 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9877 EAMBER (non-restraint) = -0.3215 ------------------------------------------------------------------------------ NSTEP = 9977 TIME(PS) = 9.977 TEMP(K) = 1696.78 PRESS = 0.0 Etot = 10.7754 EKtot = 10.1155 EPtot = 0.6599 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3306 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9905 EAMBER (non-restraint) = -0.3306 ------------------------------------------------------------------------------ NSTEP = 9978 TIME(PS) = 9.978 TEMP(K) = 1681.38 PRESS = 0.0 Etot = 10.6777 EKtot = 10.0237 EPtot = 0.6541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9935 EAMBER (non-restraint) = -0.3394 ------------------------------------------------------------------------------ NSTEP = 9979 TIME(PS) = 9.979 TEMP(K) = 1672.09 PRESS = 0.0 Etot = 10.6167 EKtot = 9.9683 EPtot = 0.6484 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9963 EAMBER (non-restraint) = -0.3479 ------------------------------------------------------------------------------ NSTEP = 9980 TIME(PS) = 9.980 TEMP(K) = 1694.78 PRESS = 0.0 Etot = 10.7469 EKtot = 10.1036 EPtot = 0.6433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3559 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.9992 EAMBER (non-restraint) = -0.3559 ------------------------------------------------------------------------------ NSTEP = 9981 TIME(PS) = 9.981 TEMP(K) = 1700.21 PRESS = 0.0 Etot = 10.7745 EKtot = 10.1360 EPtot = 0.6385 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3638 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0024 EAMBER (non-restraint) = -0.3638 ------------------------------------------------------------------------------ NSTEP = 9982 TIME(PS) = 9.982 TEMP(K) = 1709.44 PRESS = 0.0 Etot = 10.8252 EKtot = 10.1910 EPtot = 0.6343 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3715 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0058 EAMBER (non-restraint) = -0.3715 ------------------------------------------------------------------------------ NSTEP = 9983 TIME(PS) = 9.983 TEMP(K) = 1754.33 PRESS = 0.0 Etot = 11.0888 EKtot = 10.4586 EPtot = 0.6302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0092 EAMBER (non-restraint) = -0.3790 ------------------------------------------------------------------------------ NSTEP = 9984 TIME(PS) = 9.984 TEMP(K) = 1750.91 PRESS = 0.0 Etot = 11.0645 EKtot = 10.4382 EPtot = 0.6263 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3863 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0125 EAMBER (non-restraint) = -0.3863 ------------------------------------------------------------------------------ NSTEP = 9985 TIME(PS) = 9.985 TEMP(K) = 1715.19 PRESS = 0.0 Etot = 10.8479 EKtot = 10.2252 EPtot = 0.6227 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0158 EAMBER (non-restraint) = -0.3931 ------------------------------------------------------------------------------ NSTEP = 9986 TIME(PS) = 9.986 TEMP(K) = 1705.89 PRESS = 0.0 Etot = 10.7893 EKtot = 10.1698 EPtot = 0.6195 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.3996 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0191 EAMBER (non-restraint) = -0.3996 ------------------------------------------------------------------------------ NSTEP = 9987 TIME(PS) = 9.987 TEMP(K) = 1732.46 PRESS = 0.0 Etot = 10.9448 EKtot = 10.3282 EPtot = 0.6166 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4058 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0224 EAMBER (non-restraint) = -0.4058 ------------------------------------------------------------------------------ NSTEP = 9988 TIME(PS) = 9.988 TEMP(K) = 1775.92 PRESS = 0.0 Etot = 11.2011 EKtot = 10.5873 EPtot = 0.6138 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4118 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0256 EAMBER (non-restraint) = -0.4118 ------------------------------------------------------------------------------ NSTEP = 9989 TIME(PS) = 9.989 TEMP(K) = 1810.79 PRESS = 0.0 Etot = 11.4065 EKtot = 10.7952 EPtot = 0.6114 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4175 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0289 EAMBER (non-restraint) = -0.4175 ------------------------------------------------------------------------------ NSTEP = 9990 TIME(PS) = 9.990 TEMP(K) = 1799.71 PRESS = 0.0 Etot = 11.3383 EKtot = 10.7291 EPtot = 0.6092 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0323 EAMBER (non-restraint) = -0.4231 ------------------------------------------------------------------------------ NSTEP = 9991 TIME(PS) = 9.991 TEMP(K) = 1771.72 PRESS = 0.0 Etot = 11.1694 EKtot = 10.5623 EPtot = 0.6072 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4284 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0355 EAMBER (non-restraint) = -0.4284 ------------------------------------------------------------------------------ NSTEP = 9992 TIME(PS) = 9.992 TEMP(K) = 1757.36 PRESS = 0.0 Etot = 11.0821 EKtot = 10.4766 EPtot = 0.6055 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4334 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0388 EAMBER (non-restraint) = -0.4334 ------------------------------------------------------------------------------ NSTEP = 9993 TIME(PS) = 9.993 TEMP(K) = 1744.32 PRESS = 0.0 Etot = 11.0028 EKtot = 10.3989 EPtot = 0.6039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0420 EAMBER (non-restraint) = -0.4381 ------------------------------------------------------------------------------ NSTEP = 9994 TIME(PS) = 9.994 TEMP(K) = 1757.56 PRESS = 0.0 Etot = 11.0804 EKtot = 10.4778 EPtot = 0.6026 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4426 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0452 EAMBER (non-restraint) = -0.4426 ------------------------------------------------------------------------------ NSTEP = 9995 TIME(PS) = 9.995 TEMP(K) = 1769.33 PRESS = 0.0 Etot = 11.1494 EKtot = 10.5480 EPtot = 0.6014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0483 EAMBER (non-restraint) = -0.4469 ------------------------------------------------------------------------------ NSTEP = 9996 TIME(PS) = 9.996 TEMP(K) = 1747.56 PRESS = 0.0 Etot = 11.0187 EKtot = 10.4182 EPtot = 0.6005 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4509 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0514 EAMBER (non-restraint) = -0.4509 ------------------------------------------------------------------------------ NSTEP = 9997 TIME(PS) = 9.997 TEMP(K) = 1724.47 PRESS = 0.0 Etot = 10.8805 EKtot = 10.2806 EPtot = 0.5999 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4547 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0546 EAMBER (non-restraint) = -0.4547 ------------------------------------------------------------------------------ NSTEP = 9998 TIME(PS) = 9.998 TEMP(K) = 1711.43 PRESS = 0.0 Etot = 10.8024 EKtot = 10.2028 EPtot = 0.5996 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4584 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0579 EAMBER (non-restraint) = -0.4584 ------------------------------------------------------------------------------ NSTEP = 9999 TIME(PS) = 9.999 TEMP(K) = 1722.66 PRESS = 0.0 Etot = 10.8690 EKtot = 10.2698 EPtot = 0.5993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0611 EAMBER (non-restraint) = -0.4618 ------------------------------------------------------------------------------ | RE_POSITION Moving by -2.231019 -2.365577 -0.099100 NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) = 1767.27 PRESS = 0.0 Etot = 11.1351 EKtot = 10.5357 EPtot = 0.5993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4651 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.0645 EAMBER (non-restraint) = -0.4651 ------------------------------------------------------------------------------ NSTEP = 10001 TIME(PS) = 10.001 TEMP(K) = 1778.41 PRESS = 0.0 Etot = 11.8524 EKtot = 10.6021 EPtot = 1.2503 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4683 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7186 EAMBER (non-restraint) = -0.4683 ------------------------------------------------------------------------------ NSTEP = 10002 TIME(PS) = 10.002 TEMP(K) = 1763.89 PRESS = 0.0 Etot = 11.7606 EKtot = 10.5156 EPtot = 1.2450 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.4713 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.7163 EAMBER (non-restraint) = -0.4713 ------------------------------------------------------------------------------ A V E R A G E S O V E R 10002 S T E P S NSTEP = 10002 TIME(PS) = 10.002 TEMP(K) = 841.51 PRESS = 0.0 Etot = 6.2975 EKtot = 5.0167 EPtot = 1.2808 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.1776 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.4584 EAMBER (non-restraint) = -0.1776 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 10002 TIME(PS) = 10.002 TEMP(K) = 390.19 PRESS = 0.0 Etot = 2.6958 EKtot = 2.3262 EPtot = 1.1924 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.4790 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 1.1417 EAMBER (non-restraint) = 0.0508 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Read coords time 0.00 ( 0.01% of Total) | Calc gb off-diag 0.03 (67.76% of Gen B) | Other 0.01 (32.24% of Gen B) | Gen Born time 0.04 (90.25% of Nonbo) | IPS excludes 0.00 ( 9.75% of Nonbo) | Nonbond force 0.05 (46.72% of Force) | Bond/Angle/Dihedral 0.01 (12.68% of Force) | Other 0.04 (40.60% of Force) | Force time 0.11 ( 0.54% of Runmd) | Verlet update time 19.66 (99.17% of Runmd) | Other 0.06 ( 0.29% of Runmd) | Runmd Time 19.82 (99.83% of Total) | Other 0.03 ( 0.16% of Total) | Total time 19.86 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 | Job began at 15:36:00.734 on 04/06/2007 | Setup done at 15:36:00.768 on 04/06/2007 | Run done at 15:36:20.589 on 04/06/2007 | wallclock() was called 160054 times