------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 11/03/2004 at 21:19:27 [-O]verwriting output File Assignments: | MDIN: mod17-ddmd1.in | MDOUT: mod17-ddmd1.out |INPCRD: mod17-ddmin6.rst | PARM: mod17.prmtop |RESTRT: mod17-ddmd1.rst | REFC: mod17.inpcrd | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Initial heating of BSA with 17 substitutions using DD from 10K to 30K in 10 ps &cntrl imin=0, irest=0, ntx=1, ntt=1, tempi=0.0, temp0=30.0, tautp=3.0, ntb=0, dt=0.001, igb=0, nstlim=10000, cut=999, ntr=1, dielc=4, ntpr= 50, ntwx=500, ntwr=500, restraint_wt=1, restraintmask=':600-632', &end &ewald eedmeth=5, &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: SGIFFT MPI | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation | *** cutoff > system size, list only builds once |Largest sphere to fit in unit cell has radius = 58.417 | New format PARM file being parsed. | Version = 1.000 Date = 10/05/04 Time = 10:21:32 NATOM = 9831 NTYPES = 15 NBONH = 4849 MBONA = 5061 NTHETH = 11159 MTHETA = 6823 NPHIH = 20616 MPHIA = 14220 NHPARM = 0 NPARM = 0 NNB = 54195 NRES = 632 NBONA = 5061 NTHETA = 6823 NPHIA = 14220 NUMBND = 54 NUMANG = 116 NPTRA = 51 NATYP = 40 NPHB = 0 IFBOX = 0 NMXRS = 36 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 715630 | Hollerith 59620 | Integer 4404762 | Max Pairs 48319365 | Max Rstack 148310 | Max Istack 49155 | Total 213128 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 = 50, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 500, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 4.00000, cut = 999.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 1 Molecular dynamics: nstlim = 10000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 30.00000, tempi = 0.00000, tautp = 3.00000 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES Mask :600-632; matches 33 atoms -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 | Atom division among processors: | 0 4915 9831 | Running AMBER/MPI version on 2 nodes Sum of charges from parm topology file = -0.00000878 Forcing neutrality... -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- eedmeth=5: Using 1/r dielectric --------------------------------------------------- | Local SIZE OF NONBOND LIST = 24162240 | TOTAL SIZE OF NONBOND LIST = 48265661 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = 791.5807 EKtot = 0.0000 EPtot = 791.5807 BOND = 169.2692 ANGLE = 1055.1569 DIHED = 5407.2457 1-4 NB = 2180.0826 1-4 EEL = 1076.9307 VDWAALS = -6409.9814 EELEC = -3411.2121 EHBOND = 0.0000 RESTRAINT = 724.0891 EAMBER (non-restraint) = 67.4917 ------------------------------------------------------------------------------ NSTEP = 50 TIME(PS) = 0.050 TEMP(K) = 0.52 PRESS = 0.0 Etot = 792.4609 EKtot = 15.2811 EPtot = 777.1798 BOND = 169.2990 ANGLE = 1055.0928 DIHED = 5407.2278 1-4 NB = 2180.1011 1-4 EEL = 1076.9717 VDWAALS = -6410.2457 EELEC = -3410.9448 EHBOND = 0.0000 RESTRAINT = 709.6779 EAMBER (non-restraint) = 67.5019 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 1.87 PRESS = 0.0 Etot = 795.2941 EKtot = 54.8702 EPtot = 740.4238 BOND = 169.4212 ANGLE = 1055.0987 DIHED = 5407.2873 1-4 NB = 2179.9475 1-4 EEL = 1076.9280 VDWAALS = -6410.1146 EELEC = -3410.3469 EHBOND = 0.0000 RESTRAINT = 672.2026 EAMBER (non-restraint) = 68.2212 ------------------------------------------------------------------------------ NSTEP = 150 TIME(PS) = 0.150 TEMP(K) = 3.97 PRESS = 0.0 Etot = 801.1483 EKtot = 116.1842 EPtot = 684.9641 BOND = 169.5472 ANGLE = 1055.1298 DIHED = 5407.3803 1-4 NB = 2179.7351 1-4 EEL = 1076.8813 VDWAALS = -6408.3722 EELEC = -3409.4029 EHBOND = 0.0000 RESTRAINT = 614.0655 EAMBER (non-restraint) = 70.8986 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 6.61 PRESS = 0.0 Etot = 809.4309 EKtot = 193.7500 EPtot = 615.6809 BOND = 169.7567 ANGLE = 1055.1656 DIHED = 5407.4150 1-4 NB = 2179.3004 1-4 EEL = 1076.7913 VDWAALS = -6404.0305 EELEC = -3408.0884 EHBOND = 0.0000 RESTRAINT = 539.3708 EAMBER (non-restraint) = 76.3101 ------------------------------------------------------------------------------ NSTEP = 250 TIME(PS) = 0.250 TEMP(K) = 9.60 PRESS = 0.0 Etot = 818.9765 EKtot = 281.2484 EPtot = 537.7281 BOND = 169.9358 ANGLE = 1055.2241 DIHED = 5407.3729 1-4 NB = 2178.9395 1-4 EEL = 1076.7384 VDWAALS = -6397.3743 EELEC = -3406.5379 EHBOND = 0.0000 RESTRAINT = 453.4297 EAMBER (non-restraint) = 84.2985 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 12.70 PRESS = 0.0 Etot = 828.2159 EKtot = 372.0384 EPtot = 456.1775 BOND = 170.1829 ANGLE = 1055.2671 DIHED = 5407.3746 1-4 NB = 2178.4133 1-4 EEL = 1076.5637 VDWAALS = -6389.2754 EELEC = -3404.5050 EHBOND = 0.0000 RESTRAINT = 362.1562 EAMBER (non-restraint) = 94.0213 ------------------------------------------------------------------------------ NSTEP = 350 TIME(PS) = 0.350 TEMP(K) = 15.68 PRESS = 0.0 Etot = 835.9655 EKtot = 459.4627 EPtot = 376.5028 BOND = 170.3773 ANGLE = 1055.2794 DIHED = 5407.3631 1-4 NB = 2177.8409 1-4 EEL = 1076.5330 VDWAALS = -6380.4654 EELEC = -3402.0653 EHBOND = 0.0000 RESTRAINT = 271.6398 EAMBER (non-restraint) = 104.8630 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 18.34 PRESS = 0.0 Etot = 842.3170 EKtot = 537.4398 EPtot = 304.8772 BOND = 170.5444 ANGLE = 1055.4830 DIHED = 5407.3256 1-4 NB = 2177.1927 1-4 EEL = 1076.4083 VDWAALS = -6370.6625 EELEC = -3399.0854 EHBOND = 0.0000 RESTRAINT = 187.6711 EAMBER (non-restraint) = 117.2062 ------------------------------------------------------------------------------ NSTEP = 450 TIME(PS) = 0.450 TEMP(K) = 20.48 PRESS = 0.0 Etot = 847.4808 EKtot = 600.1527 EPtot = 247.3281 BOND = 170.6990 ANGLE = 1055.4871 DIHED = 5407.2215 1-4 NB = 2176.7560 1-4 EEL = 1076.3006 VDWAALS = -6358.9447 EELEC = -3395.6529 EHBOND = 0.0000 RESTRAINT = 115.4616 EAMBER (non-restraint) = 131.8665 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 22.06 PRESS = 0.0 Etot = 851.7345 EKtot = 646.2439 EPtot = 205.4905 BOND = 170.8581 ANGLE = 1055.8326 DIHED = 5407.1062 1-4 NB = 2176.1429 1-4 EEL = 1076.0517 VDWAALS = -6348.1399 EELEC = -3391.6831 EHBOND = 0.0000 RESTRAINT = 59.3221 EAMBER (non-restraint) = 146.1684 ------------------------------------------------------------------------------ NSTEP = 550 TIME(PS) = 0.550 TEMP(K) = 23.07 PRESS = 0.0 Etot = 855.3456 EKtot = 676.0478 EPtot = 179.2978 BOND = 171.0866 ANGLE = 1056.4229 DIHED = 5406.9550 1-4 NB = 2175.4946 1-4 EEL = 1075.8606 VDWAALS = -6341.2460 EELEC = -3387.5375 EHBOND = 0.0000 RESTRAINT = 22.2615 EAMBER (non-restraint) = 157.0362 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 23.38 PRESS = 0.0 Etot = 858.6250 EKtot = 684.8879 EPtot = 173.7371 BOND = 171.3774 ANGLE = 1057.0865 DIHED = 5406.4396 1-4 NB = 2174.8064 1-4 EEL = 1075.6637 VDWAALS = -6334.5399 EELEC = -3383.0256 EHBOND = 0.0000 RESTRAINT = 5.9290 EAMBER (non-restraint) = 167.8080 ------------------------------------------------------------------------------ NSTEP = 650 TIME(PS) = 0.650 TEMP(K) = 22.93 PRESS = 0.0 Etot = 861.9346 EKtot = 671.8652 EPtot = 190.0693 BOND = 171.6064 ANGLE = 1057.2782 DIHED = 5405.7105 1-4 NB = 2174.4289 1-4 EEL = 1075.5916 VDWAALS = -6326.9199 EELEC = -3378.3902 EHBOND = 0.0000 RESTRAINT = 10.7637 EAMBER (non-restraint) = 179.3056 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 21.79 PRESS = 0.0 Etot = 865.6296 EKtot = 638.5235 EPtot = 227.1061 BOND = 171.6449 ANGLE = 1057.6607 DIHED = 5404.4914 1-4 NB = 2174.4384 1-4 EEL = 1075.5029 VDWAALS = -6318.8747 EELEC = -3373.7387 EHBOND = 0.0000 RESTRAINT = 35.9811 EAMBER (non-restraint) = 191.1250 ------------------------------------------------------------------------------ NSTEP = 750 TIME(PS) = 0.750 TEMP(K) = 20.09 PRESS = 0.0 Etot = 870.0181 EKtot = 588.6453 EPtot = 281.3728 BOND = 171.7257 ANGLE = 1058.0629 DIHED = 5403.2180 1-4 NB = 2174.7120 1-4 EEL = 1075.4020 VDWAALS = -6312.0088 EELEC = -3369.3513 EHBOND = 0.0000 RESTRAINT = 79.6122 EAMBER (non-restraint) = 201.7607 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 17.93 PRESS = 0.0 Etot = 875.3473 EKtot = 525.3853 EPtot = 349.9620 BOND = 171.8985 ANGLE = 1058.7874 DIHED = 5402.1730 1-4 NB = 2174.5164 1-4 EEL = 1075.3599 VDWAALS = -6305.9851 EELEC = -3365.4355 EHBOND = 0.0000 RESTRAINT = 138.6473 EAMBER (non-restraint) = 211.3147 ------------------------------------------------------------------------------ NSTEP = 850 TIME(PS) = 0.850 TEMP(K) = 15.46 PRESS = 0.0 Etot = 881.8074 EKtot = 453.0660 EPtot = 428.7414 BOND = 171.8147 ANGLE = 1059.8504 DIHED = 5402.0232 1-4 NB = 2174.2445 1-4 EEL = 1075.2872 VDWAALS = -6301.4694 EELEC = -3362.2552 EHBOND = 0.0000 RESTRAINT = 209.2460 EAMBER (non-restraint) = 219.4953 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 0.900 TEMP(K) = 12.90 PRESS = 0.0 Etot = 889.4953 EKtot = 378.0094 EPtot = 511.4859 BOND = 171.9913 ANGLE = 1060.7369 DIHED = 5401.3577 1-4 NB = 2173.4115 1-4 EEL = 1075.1273 VDWAALS = -6298.3663 EELEC = -3359.7681 EHBOND = 0.0000 RESTRAINT = 286.9956 EAMBER (non-restraint) = 224.4904 ------------------------------------------------------------------------------ NSTEP = 950 TIME(PS) = 0.950 TEMP(K) = 10.34 PRESS = 0.0 Etot = 898.4285 EKtot = 302.8569 EPtot = 595.5716 BOND = 172.3137 ANGLE = 1060.7073 DIHED = 5401.6918 1-4 NB = 2172.8335 1-4 EEL = 1074.9346 VDWAALS = -6296.1318 EELEC = -3357.9752 EHBOND = 0.0000 RESTRAINT = 367.1977 EAMBER (non-restraint) = 228.3739 ------------------------------------------------------------------------------ KE Trans = 0.4361 KE Rot = 0.7878 C.O.M. Vel = 0.003407 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 7.90 PRESS = 0.0 Etot = 908.0838 EKtot = 231.4884 EPtot = 676.5954 BOND = 172.4248 ANGLE = 1061.1814 DIHED = 5401.7443 1-4 NB = 2172.3305 1-4 EEL = 1074.7917 VDWAALS = -6294.7166 EELEC = -3356.3186 EHBOND = 0.0000 RESTRAINT = 445.1578 EAMBER (non-restraint) = 231.4376 ------------------------------------------------------------------------------ NSTEP = 1050 TIME(PS) = 1.050 TEMP(K) = 5.69 PRESS = 0.0 Etot = 915.9532 EKtot = 166.6729 EPtot = 749.2803 BOND = 172.2583 ANGLE = 1060.4741 DIHED = 5402.2878 1-4 NB = 2172.7918 1-4 EEL = 1074.6005 VDWAALS = -6293.9842 EELEC = -3355.0534 EHBOND = 0.0000 RESTRAINT = 515.9054 EAMBER (non-restraint) = 233.3749 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 1.100 TEMP(K) = 3.88 PRESS = 0.0 Etot = 923.8346 EKtot = 113.7332 EPtot = 810.1014 BOND = 172.3138 ANGLE = 1060.5120 DIHED = 5403.2880 1-4 NB = 2172.6512 1-4 EEL = 1074.3836 VDWAALS = -6294.1189 EELEC = -3354.4866 EHBOND = 0.0000 RESTRAINT = 575.5584 EAMBER (non-restraint) = 234.5430 ------------------------------------------------------------------------------ NSTEP = 1150 TIME(PS) = 1.150 TEMP(K) = 2.57 PRESS = 0.0 Etot = 930.1100 EKtot = 75.4000 EPtot = 854.7101 BOND = 172.3247 ANGLE = 1060.6565 DIHED = 5404.0348 1-4 NB = 2172.3353 1-4 EEL = 1074.1798 VDWAALS = -6294.9817 EELEC = -3354.2422 EHBOND = 0.0000 RESTRAINT = 620.4027 EAMBER (non-restraint) = 234.3074 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 1.86 PRESS = 0.0 Etot = 934.9191 EKtot = 54.3582 EPtot = 880.5609 BOND = 172.2081 ANGLE = 1060.6310 DIHED = 5404.4221 1-4 NB = 2172.4990 1-4 EEL = 1074.0812 VDWAALS = -6296.1725 EELEC = -3354.4695 EHBOND = 0.0000 RESTRAINT = 647.3615 EAMBER (non-restraint) = 233.1994 ------------------------------------------------------------------------------ NSTEP = 1250 TIME(PS) = 1.250 TEMP(K) = 1.83 PRESS = 0.0 Etot = 939.0782 EKtot = 53.6510 EPtot = 885.4271 BOND = 172.1324 ANGLE = 1060.7894 DIHED = 5404.7284 1-4 NB = 2172.8124 1-4 EEL = 1074.0205 VDWAALS = -6297.8807 EELEC = -3355.3727 EHBOND = 0.0000 RESTRAINT = 654.1974 EAMBER (non-restraint) = 231.2298 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 1.300 TEMP(K) = 2.61 PRESS = 0.0 Etot = 943.8894 EKtot = 76.3271 EPtot = 867.5623 BOND = 171.9512 ANGLE = 1060.3333 DIHED = 5405.1362 1-4 NB = 2173.9832 1-4 EEL = 1073.9528 VDWAALS = -6300.2533 EELEC = -3357.3282 EHBOND = 0.0000 RESTRAINT = 639.7872 EAMBER (non-restraint) = 227.7751 ------------------------------------------------------------------------------ NSTEP = 1350 TIME(PS) = 1.350 TEMP(K) = 4.16 PRESS = 0.0 Etot = 950.3607 EKtot = 121.8837 EPtot = 828.4770 BOND = 171.9249 ANGLE = 1061.5292 DIHED = 5404.1360 1-4 NB = 2174.8933 1-4 EEL = 1074.1344 VDWAALS = -6303.5176 EELEC = -3359.0656 EHBOND = 0.0000 RESTRAINT = 604.4424 EAMBER (non-restraint) = 224.0346 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 6.49 PRESS = 0.0 Etot = 958.6612 EKtot = 190.2730 EPtot = 768.3882 BOND = 171.8274 ANGLE = 1061.7445 DIHED = 5402.9680 1-4 NB = 2176.1162 1-4 EEL = 1074.4288 VDWAALS = -6307.6948 EELEC = -3361.1316 EHBOND = 0.0000 RESTRAINT = 550.1297 EAMBER (non-restraint) = 218.2585 ------------------------------------------------------------------------------ NSTEP = 1450 TIME(PS) = 1.450 TEMP(K) = 9.39 PRESS = 0.0 Etot = 968.1667 EKtot = 275.0360 EPtot = 693.1307 BOND = 171.6562 ANGLE = 1062.1492 DIHED = 5402.2826 1-4 NB = 2176.4821 1-4 EEL = 1074.3926 VDWAALS = -6311.1070 EELEC = -3363.1631 EHBOND = 0.0000 RESTRAINT = 480.4380 EAMBER (non-restraint) = 212.6927 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 1.500 TEMP(K) = 12.56 PRESS = 0.0 Etot = 977.4859 EKtot = 367.8591 EPtot = 609.6268 BOND = 171.4105 ANGLE = 1063.8080 DIHED = 5402.2294 1-4 NB = 2176.6853 1-4 EEL = 1074.7741 VDWAALS = -6313.7441 EELEC = -3365.8372 EHBOND = 0.0000 RESTRAINT = 400.3007 EAMBER (non-restraint) = 209.3260 ------------------------------------------------------------------------------ NSTEP = 1550 TIME(PS) = 1.550 TEMP(K) = 15.87 PRESS = 0.0 Etot = 985.2405 EKtot = 465.0826 EPtot = 520.1579 BOND = 171.9717 ANGLE = 1067.0954 DIHED = 5402.2428 1-4 NB = 2174.9976 1-4 EEL = 1074.9367 VDWAALS = -6318.2529 EELEC = -3368.4311 EHBOND = 0.0000 RESTRAINT = 315.5976 EAMBER (non-restraint) = 204.5602 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 19.14 PRESS = 0.0 Etot = 991.3605 EKtot = 560.8815 EPtot = 430.4790 BOND = 171.7038 ANGLE = 1068.7416 DIHED = 5402.2968 1-4 NB = 2175.5444 1-4 EEL = 1075.1325 VDWAALS = -6324.1114 EELEC = -3371.3621 EHBOND = 0.0000 RESTRAINT = 232.5334 EAMBER (non-restraint) = 197.9456 ------------------------------------------------------------------------------ NSTEP = 1650 TIME(PS) = 1.650 TEMP(K) = 22.01 PRESS = 0.0 Etot = 995.9663 EKtot = 644.7753 EPtot = 351.1909 BOND = 171.0780 ANGLE = 1069.3403 DIHED = 5403.4247 1-4 NB = 2178.0506 1-4 EEL = 1074.5892 VDWAALS = -6328.0126 EELEC = -3374.4221 EHBOND = 0.0000 RESTRAINT = 157.1428 EAMBER (non-restraint) = 194.0481 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 1.700 TEMP(K) = 24.44 PRESS = 0.0 Etot = 999.2736 EKtot = 716.1018 EPtot = 283.1718 BOND = 171.6561 ANGLE = 1068.8623 DIHED = 5405.4039 1-4 NB = 2178.2784 1-4 EEL = 1074.4633 VDWAALS = -6331.7133 EELEC = -3378.6339 EHBOND = 0.0000 RESTRAINT = 94.8550 EAMBER (non-restraint) = 188.3168 ------------------------------------------------------------------------------ NSTEP = 1750 TIME(PS) = 1.750 TEMP(K) = 26.38 PRESS = 0.0 Etot = 1001.5047 EKtot = 772.8150 EPtot = 228.6897 BOND = 172.1432 ANGLE = 1068.9731 DIHED = 5406.5435 1-4 NB = 2178.9355 1-4 EEL = 1074.5206 VDWAALS = -6340.3461 EELEC = -3382.0511 EHBOND = 0.0000 RESTRAINT = 49.9710 EAMBER (non-restraint) = 178.7187 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) = 27.62 PRESS = 0.0 Etot = 1002.9426 EKtot = 809.2772 EPtot = 193.6653 BOND = 172.1639 ANGLE = 1068.3917 DIHED = 5408.6507 1-4 NB = 2179.8698 1-4 EEL = 1074.6129 VDWAALS = -6350.1866 EELEC = -3385.3071 EHBOND = 0.0000 RESTRAINT = 25.4701 EAMBER (non-restraint) = 168.1953 ------------------------------------------------------------------------------ NSTEP = 1850 TIME(PS) = 1.850 TEMP(K) = 27.93 PRESS = 0.0 Etot = 1003.9955 EKtot = 818.3203 EPtot = 185.6752 BOND = 171.4390 ANGLE = 1068.8409 DIHED = 5411.6790 1-4 NB = 2181.1247 1-4 EEL = 1074.3650 VDWAALS = -6356.7626 EELEC = -3388.1328 EHBOND = 0.0000 RESTRAINT = 23.1222 EAMBER (non-restraint) = 162.5531 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 1.900 TEMP(K) = 27.57 PRESS = 0.0 Etot = 1005.0707 EKtot = 807.7636 EPtot = 197.3071 BOND = 171.0870 ANGLE = 1070.0880 DIHED = 5413.2048 1-4 NB = 2181.6106 1-4 EEL = 1074.7727 VDWAALS = -6366.8599 EELEC = -3389.8415 EHBOND = 0.0000 RESTRAINT = 43.2453 EAMBER (non-restraint) = 154.0617 ------------------------------------------------------------------------------ NSTEP = 1950 TIME(PS) = 1.950 TEMP(K) = 26.56 PRESS = 0.0 Etot = 1006.4649 EKtot = 778.1443 EPtot = 228.3206 BOND = 171.2774 ANGLE = 1068.5083 DIHED = 5416.8842 1-4 NB = 2181.0780 1-4 EEL = 1075.3876 VDWAALS = -6379.2214 EELEC = -3390.3472 EHBOND = 0.0000 RESTRAINT = 84.7536 EAMBER (non-restraint) = 143.5669 ------------------------------------------------------------------------------ KE Trans = 0.7495 KE Rot = 8.9196 C.O.M. Vel = 0.004467 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 2000 TIME(PS) = 2.000 TEMP(K) = 24.70 PRESS = 0.0 Etot = 1008.5584 EKtot = 723.5662 EPtot = 284.9922 BOND = 170.9969 ANGLE = 1068.3451 DIHED = 5417.4566 1-4 NB = 2182.9004 1-4 EEL = 1075.2996 VDWAALS = -6385.3982 EELEC = -3389.8061 EHBOND = 0.0000 RESTRAINT = 145.1979 EAMBER (non-restraint) = 139.7943 ------------------------------------------------------------------------------ NSTEP = 2050 TIME(PS) = 2.050 TEMP(K) = 22.05 PRESS = 0.0 Etot = 1002.1857 EKtot = 646.0338 EPtot = 356.1520 BOND = 171.5445 ANGLE = 1070.4792 DIHED = 5416.5357 1-4 NB = 2183.0945 1-4 EEL = 1075.5231 VDWAALS = -6392.9310 EELEC = -3388.0971 EHBOND = 0.0000 RESTRAINT = 220.0031 EAMBER (non-restraint) = 136.1489 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 2.100 TEMP(K) = 19.46 PRESS = 0.0 Etot = 1006.6508 EKtot = 570.1168 EPtot = 436.5340 BOND = 171.2760 ANGLE = 1069.6355 DIHED = 5418.5838 1-4 NB = 2181.6547 1-4 EEL = 1076.8642 VDWAALS = -6401.2442 EELEC = -3385.3399 EHBOND = 0.0000 RESTRAINT = 305.1040 EAMBER (non-restraint) = 131.4301 ------------------------------------------------------------------------------ NSTEP = 2150 TIME(PS) = 2.150 TEMP(K) = 16.39 PRESS = 0.0 Etot = 1012.5204 EKtot = 480.3349 EPtot = 532.1855 BOND = 169.6506 ANGLE = 1066.3047 DIHED = 5423.0474 1-4 NB = 2186.0054 1-4 EEL = 1076.9682 VDWAALS = -6401.0134 EELEC = -3383.5688 EHBOND = 0.0000 RESTRAINT = 394.7914 EAMBER (non-restraint) = 137.3942 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) = 13.82 PRESS = 0.0 Etot = 1019.7708 EKtot = 404.8565 EPtot = 614.9143 BOND = 170.6773 ANGLE = 1067.0597 DIHED = 5425.0461 1-4 NB = 2187.1822 1-4 EEL = 1077.2184 VDWAALS = -6410.9768 EELEC = -3383.4127 EHBOND = 0.0000 RESTRAINT = 482.1201 EAMBER (non-restraint) = 132.7942 ------------------------------------------------------------------------------ NSTEP = 2250 TIME(PS) = 2.250 TEMP(K) = 11.34 PRESS = 0.0 Etot = 1028.2534 EKtot = 332.2048 EPtot = 696.0486 BOND = 172.2726 ANGLE = 1073.7857 DIHED = 5424.5135 1-4 NB = 2184.1294 1-4 EEL = 1077.4963 VDWAALS = -6412.9874 EELEC = -3385.2986 EHBOND = 0.0000 RESTRAINT = 562.1372 EAMBER (non-restraint) = 133.9114 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 2.300 TEMP(K) = 9.29 PRESS = 0.0 Etot = 1037.7756 EKtot = 272.0536 EPtot = 765.7220 BOND = 171.1724 ANGLE = 1072.9577 DIHED = 5427.1907 1-4 NB = 2186.1633 1-4 EEL = 1076.4556 VDWAALS = -6412.3467 EELEC = -3386.5268 EHBOND = 0.0000 RESTRAINT = 630.6559 EAMBER (non-restraint) = 135.0661 ------------------------------------------------------------------------------ NSTEP = 2350 TIME(PS) = 2.350 TEMP(K) = 7.55 PRESS = 0.0 Etot = 1047.3621 EKtot = 221.1905 EPtot = 826.1716 BOND = 171.2030 ANGLE = 1074.7129 DIHED = 5430.8828 1-4 NB = 2186.2938 1-4 EEL = 1077.2437 VDWAALS = -6411.6719 EELEC = -3385.6861 EHBOND = 0.0000 RESTRAINT = 683.1934 EAMBER (non-restraint) = 142.9782 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) = 6.56 PRESS = 0.0 Etot = 1056.5853 EKtot = 192.0568 EPtot = 864.5285 BOND = 171.8803 ANGLE = 1075.7865 DIHED = 5433.6041 1-4 NB = 2186.4912 1-4 EEL = 1076.2233 VDWAALS = -6415.9910 EELEC = -3378.8182 EHBOND = 0.0000 RESTRAINT = 715.3524 EAMBER (non-restraint) = 149.1761 ------------------------------------------------------------------------------ NSTEP = 2450 TIME(PS) = 2.450 TEMP(K) = 6.50 PRESS = 0.0 Etot = 1065.6026 EKtot = 190.5210 EPtot = 875.0816 BOND = 172.5746 ANGLE = 1074.1116 DIHED = 5429.7924 1-4 NB = 2189.3136 1-4 EEL = 1076.3179 VDWAALS = -6418.6034 EELEC = -3372.7581 EHBOND = 0.0000 RESTRAINT = 724.3329 EAMBER (non-restraint) = 150.7487 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 2.500 TEMP(K) = 7.18 PRESS = 0.0 Etot = 1074.7728 EKtot = 210.2628 EPtot = 864.5100 BOND = 172.9878 ANGLE = 1074.6748 DIHED = 5424.6012 1-4 NB = 2191.2639 1-4 EEL = 1076.8626 VDWAALS = -6417.2920 EELEC = -3368.4741 EHBOND = 0.0000 RESTRAINT = 709.8858 EAMBER (non-restraint) = 154.6242 ------------------------------------------------------------------------------ NSTEP = 2550 TIME(PS) = 2.550 TEMP(K) = 8.60 PRESS = 0.0 Etot = 1084.2691 EKtot = 251.8976 EPtot = 832.3714 BOND = 173.8563 ANGLE = 1078.0744 DIHED = 5424.1473 1-4 NB = 2189.6424 1-4 EEL = 1075.4393 VDWAALS = -6416.2568 EELEC = -3366.1470 EHBOND = 0.0000 RESTRAINT = 673.6155 EAMBER (non-restraint) = 158.7559 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) = 10.79 PRESS = 0.0 Etot = 1093.9730 EKtot = 315.9828 EPtot = 777.9903 BOND = 174.0227 ANGLE = 1081.6038 DIHED = 5423.9299 1-4 NB = 2187.0507 1-4 EEL = 1074.8362 VDWAALS = -6416.0843 EELEC = -3365.7767 EHBOND = 0.0000 RESTRAINT = 618.4080 EAMBER (non-restraint) = 159.5823 ------------------------------------------------------------------------------ NSTEP = 2650 TIME(PS) = 2.650 TEMP(K) = 13.29 PRESS = 0.0 Etot = 1102.7979 EKtot = 389.3429 EPtot = 713.4550 BOND = 174.3487 ANGLE = 1081.0938 DIHED = 5425.3031 1-4 NB = 2185.9197 1-4 EEL = 1074.6252 VDWAALS = -6408.8120 EELEC = -3367.3107 EHBOND = 0.0000 RESTRAINT = 548.2872 EAMBER (non-restraint) = 165.1678 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 2.700 TEMP(K) = 15.77 PRESS = 0.0 Etot = 1110.3707 EKtot = 462.0486 EPtot = 648.3222 BOND = 173.9486 ANGLE = 1080.4830 DIHED = 5433.7106 1-4 NB = 2187.8134 1-4 EEL = 1074.4869 VDWAALS = -6400.2781 EELEC = -3370.0016 EHBOND = 0.0000 RESTRAINT = 468.1594 EAMBER (non-restraint) = 180.1628 ------------------------------------------------------------------------------ NSTEP = 2750 TIME(PS) = 2.750 TEMP(K) = 18.52 PRESS = 0.0 Etot = 1116.6974 EKtot = 542.5881 EPtot = 574.1093 BOND = 173.2354 ANGLE = 1077.7645 DIHED = 5441.7590 1-4 NB = 2188.5302 1-4 EEL = 1077.0584 VDWAALS = -6394.6575 EELEC = -3372.9659 EHBOND = 0.0000 RESTRAINT = 383.3852 EAMBER (non-restraint) = 190.7241 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) = 21.26 PRESS = 0.0 Etot = 1121.6509 EKtot = 622.9438 EPtot = 498.7071 BOND = 172.7502 ANGLE = 1076.1151 DIHED = 5442.5739 1-4 NB = 2190.7153 1-4 EEL = 1076.4989 VDWAALS = -6384.0159 EELEC = -3375.2934 EHBOND = 0.0000 RESTRAINT = 299.3631 EAMBER (non-restraint) = 199.3441 ------------------------------------------------------------------------------ NSTEP = 2850 TIME(PS) = 2.850 TEMP(K) = 23.67 PRESS = 0.0 Etot = 1125.3374 EKtot = 693.3791 EPtot = 431.9583 BOND = 172.9748 ANGLE = 1078.5255 DIHED = 5443.6425 1-4 NB = 2187.9541 1-4 EEL = 1076.1704 VDWAALS = -6374.6167 EELEC = -3373.8774 EHBOND = 0.0000 RESTRAINT = 221.1850 EAMBER (non-restraint) = 210.7733 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 2.900 TEMP(K) = 25.58 PRESS = 0.0 Etot = 1127.9775 EKtot = 749.3007 EPtot = 378.6768 BOND = 173.5450 ANGLE = 1077.7367 DIHED = 5447.4033 1-4 NB = 2187.5953 1-4 EEL = 1077.3616 VDWAALS = -6367.0959 EELEC = -3371.3417 EHBOND = 0.0000 RESTRAINT = 153.4725 EAMBER (non-restraint) = 225.2043 ------------------------------------------------------------------------------ NSTEP = 2950 TIME(PS) = 2.950 TEMP(K) = 27.18 PRESS = 0.0 Etot = 1129.7171 EKtot = 796.3799 EPtot = 333.3373 BOND = 175.9961 ANGLE = 1078.9438 DIHED = 5445.0558 1-4 NB = 2183.8912 1-4 EEL = 1076.2799 VDWAALS = -6358.0757 EELEC = -3368.8595 EHBOND = 0.0000 RESTRAINT = 100.1055 EAMBER (non-restraint) = 233.2318 ------------------------------------------------------------------------------ KE Trans = 2.1532 KE Rot = 5.1255 C.O.M. Vel = 0.007571 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 3000 TIME(PS) = 3.000 TEMP(K) = 28.04 PRESS = 0.0 Etot = 1130.8623 EKtot = 821.5689 EPtot = 309.2935 BOND = 175.9887 ANGLE = 1084.5712 DIHED = 5439.6821 1-4 NB = 2187.6701 1-4 EEL = 1075.6055 VDWAALS = -6352.7732 EELEC = -3365.4736 EHBOND = 0.0000 RESTRAINT = 64.0227 EAMBER (non-restraint) = 245.2708 ------------------------------------------------------------------------------ NSTEP = 3050 TIME(PS) = 3.050 TEMP(K) = 28.20 PRESS = 0.0 Etot = 1124.5440 EKtot = 826.2016 EPtot = 298.3423 BOND = 176.6937 ANGLE = 1084.2105 DIHED = 5441.9018 1-4 NB = 2185.0493 1-4 EEL = 1076.3945 VDWAALS = -6350.2551 EELEC = -3362.5232 EHBOND = 0.0000 RESTRAINT = 46.8707 EAMBER (non-restraint) = 251.4716 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 3.100 TEMP(K) = 27.87 PRESS = 0.0 Etot = 1125.4643 EKtot = 816.4409 EPtot = 309.0235 BOND = 176.1577 ANGLE = 1082.6562 DIHED = 5441.8451 1-4 NB = 2184.1800 1-4 EEL = 1076.0499 VDWAALS = -6341.8983 EELEC = -3359.2892 EHBOND = 0.0000 RESTRAINT = 49.3222 EAMBER (non-restraint) = 259.7013 ------------------------------------------------------------------------------ NSTEP = 3150 TIME(PS) = 3.150 TEMP(K) = 27.02 PRESS = 0.0 Etot = 1126.7034 EKtot = 791.6487 EPtot = 335.0546 BOND = 175.8691 ANGLE = 1081.2753 DIHED = 5441.1457 1-4 NB = 2184.0472 1-4 EEL = 1076.1036 VDWAALS = -6339.1416 EELEC = -3355.1153 EHBOND = 0.0000 RESTRAINT = 70.8706 EAMBER (non-restraint) = 264.1840 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) = 25.46 PRESS = 0.0 Etot = 1128.5079 EKtot = 746.0055 EPtot = 382.5024 BOND = 176.2198 ANGLE = 1085.3564 DIHED = 5438.7138 1-4 NB = 2183.3060 1-4 EEL = 1075.3340 VDWAALS = -6335.8852 EELEC = -3350.3768 EHBOND = 0.0000 RESTRAINT = 109.8345 EAMBER (non-restraint) = 272.6679 ------------------------------------------------------------------------------ NSTEP = 3250 TIME(PS) = 3.250 TEMP(K) = 23.45 PRESS = 0.0 Etot = 1131.1718 EKtot = 687.1632 EPtot = 444.0086 BOND = 177.4279 ANGLE = 1087.5922 DIHED = 5440.6758 1-4 NB = 2178.7128 1-4 EEL = 1074.1417 VDWAALS = -6329.2383 EELEC = -3348.7732 EHBOND = 0.0000 RESTRAINT = 163.4696 EAMBER (non-restraint) = 280.5389 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 3.300 TEMP(K) = 21.34 PRESS = 0.0 Etot = 1134.8627 EKtot = 625.2639 EPtot = 509.5988 BOND = 179.4316 ANGLE = 1090.9343 DIHED = 5439.0745 1-4 NB = 2175.2932 1-4 EEL = 1074.7199 VDWAALS = -6328.9427 EELEC = -3349.0848 EHBOND = 0.0000 RESTRAINT = 228.1728 EAMBER (non-restraint) = 281.4260 ------------------------------------------------------------------------------ NSTEP = 3350 TIME(PS) = 3.350 TEMP(K) = 19.06 PRESS = 0.0 Etot = 1139.6531 EKtot = 558.4128 EPtot = 581.2403 BOND = 177.3243 ANGLE = 1086.2486 DIHED = 5440.9036 1-4 NB = 2178.6074 1-4 EEL = 1074.5515 VDWAALS = -6328.0874 EELEC = -3348.0489 EHBOND = 0.0000 RESTRAINT = 299.7412 EAMBER (non-restraint) = 281.4991 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) = 16.71 PRESS = 0.0 Etot = 1145.4922 EKtot = 489.5262 EPtot = 655.9659 BOND = 177.5726 ANGLE = 1082.7874 DIHED = 5440.2092 1-4 NB = 2177.5472 1-4 EEL = 1074.8411 VDWAALS = -6323.2088 EELEC = -3347.4060 EHBOND = 0.0000 RESTRAINT = 373.6233 EAMBER (non-restraint) = 282.3426 ------------------------------------------------------------------------------ NSTEP = 3450 TIME(PS) = 3.450 TEMP(K) = 14.56 PRESS = 0.0 Etot = 1152.5134 EKtot = 426.5979 EPtot = 725.9155 BOND = 176.8602 ANGLE = 1083.1014 DIHED = 5433.9855 1-4 NB = 2180.8651 1-4 EEL = 1073.5835 VDWAALS = -6322.1104 EELEC = -3345.5566 EHBOND = 0.0000 RESTRAINT = 445.1868 EAMBER (non-restraint) = 280.7286 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 3.500 TEMP(K) = 12.36 PRESS = 0.0 Etot = 1160.5669 EKtot = 362.0600 EPtot = 798.5069 BOND = 177.9853 ANGLE = 1089.3311 DIHED = 5429.0405 1-4 NB = 2179.5841 1-4 EEL = 1073.4895 VDWAALS = -6316.4654 EELEC = -3344.4807 EHBOND = 0.0000 RESTRAINT = 510.0226 EAMBER (non-restraint) = 288.4844 ------------------------------------------------------------------------------ NSTEP = 3550 TIME(PS) = 3.550 TEMP(K) = 10.60 PRESS = 0.0 Etot = 1169.6058 EKtot = 310.5703 EPtot = 859.0355 BOND = 178.0544 ANGLE = 1089.0358 DIHED = 5429.0772 1-4 NB = 2180.3790 1-4 EEL = 1074.2618 VDWAALS = -6314.5489 EELEC = -3341.4046 EHBOND = 0.0000 RESTRAINT = 564.1809 EAMBER (non-restraint) = 294.8546 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) = 9.39 PRESS = 0.0 Etot = 1179.2906 EKtot = 275.0383 EPtot = 904.2523 BOND = 177.3274 ANGLE = 1092.2995 DIHED = 5426.0485 1-4 NB = 2185.4827 1-4 EEL = 1074.3424 VDWAALS = -6313.3989 EELEC = -3342.1466 EHBOND = 0.0000 RESTRAINT = 604.2974 EAMBER (non-restraint) = 299.9549 ------------------------------------------------------------------------------ NSTEP = 3650 TIME(PS) = 3.650 TEMP(K) = 8.99 PRESS = 0.0 Etot = 1189.0078 EKtot = 263.4510 EPtot = 925.5568 BOND = 177.5859 ANGLE = 1091.6916 DIHED = 5423.9775 1-4 NB = 2186.5349 1-4 EEL = 1077.3633 VDWAALS = -6311.3684 EELEC = -3347.9566 EHBOND = 0.0000 RESTRAINT = 627.7287 EAMBER (non-restraint) = 297.8282 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 3.700 TEMP(K) = 9.17 PRESS = 0.0 Etot = 1198.7182 EKtot = 268.5993 EPtot = 930.1189 BOND = 176.9522 ANGLE = 1096.0752 DIHED = 5428.1530 1-4 NB = 2188.3313 1-4 EEL = 1075.0031 VDWAALS = -6315.1375 EELEC = -3352.0006 EHBOND = 0.0000 RESTRAINT = 632.7422 EAMBER (non-restraint) = 297.3767 ------------------------------------------------------------------------------ NSTEP = 3750 TIME(PS) = 3.750 TEMP(K) = 9.82 PRESS = 0.0 Etot = 1208.4704 EKtot = 287.7319 EPtot = 920.7385 BOND = 180.3656 ANGLE = 1102.4899 DIHED = 5429.7787 1-4 NB = 2179.4883 1-4 EEL = 1077.2410 VDWAALS = -6313.6695 EELEC = -3353.6897 EHBOND = 0.0000 RESTRAINT = 618.7342 EAMBER (non-restraint) = 302.0043 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) = 11.21 PRESS = 0.0 Etot = 1218.0233 EKtot = 328.3341 EPtot = 889.6891 BOND = 178.2709 ANGLE = 1097.9791 DIHED = 5435.5980 1-4 NB = 2185.9151 1-4 EEL = 1075.5346 VDWAALS = -6318.4844 EELEC = -3351.5027 EHBOND = 0.0000 RESTRAINT = 586.3787 EAMBER (non-restraint) = 303.3105 ------------------------------------------------------------------------------ NSTEP = 3850 TIME(PS) = 3.850 TEMP(K) = 13.31 PRESS = 0.0 Etot = 1226.7410 EKtot = 389.9907 EPtot = 836.7503 BOND = 176.2996 ANGLE = 1093.9862 DIHED = 5442.1405 1-4 NB = 2189.2454 1-4 EEL = 1076.0233 VDWAALS = -6324.9832 EELEC = -3353.6517 EHBOND = 0.0000 RESTRAINT = 537.6902 EAMBER (non-restraint) = 299.0601 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 3.900 TEMP(K) = 15.78 PRESS = 0.0 Etot = 1234.3073 EKtot = 462.2026 EPtot = 772.1047 BOND = 179.0036 ANGLE = 1093.3214 DIHED = 5449.2588 1-4 NB = 2185.5228 1-4 EEL = 1076.4754 VDWAALS = -6330.7648 EELEC = -3356.6476 EHBOND = 0.0000 RESTRAINT = 475.9351 EAMBER (non-restraint) = 296.1696 ------------------------------------------------------------------------------ NSTEP = 3950 TIME(PS) = 3.950 TEMP(K) = 18.37 PRESS = 0.0 Etot = 1240.6447 EKtot = 538.2238 EPtot = 702.4209 BOND = 176.5252 ANGLE = 1090.7249 DIHED = 5449.5991 1-4 NB = 2191.4160 1-4 EEL = 1076.6992 VDWAALS = -6328.5359 EELEC = -3359.3764 EHBOND = 0.0000 RESTRAINT = 405.3688 EAMBER (non-restraint) = 297.0521 ------------------------------------------------------------------------------ KE Trans = 0.5824 KE Rot = 4.9458 C.O.M. Vel = 0.003937 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 4000 TIME(PS) = 4.000 TEMP(K) = 21.17 PRESS = 0.0 Etot = 1245.6628 EKtot = 620.2738 EPtot = 625.3890 BOND = 176.0336 ANGLE = 1090.6032 DIHED = 5453.7600 1-4 NB = 2192.5244 1-4 EEL = 1076.3754 VDWAALS = -6336.4806 EELEC = -3358.3396 EHBOND = 0.0000 RESTRAINT = 330.9126 EAMBER (non-restraint) = 294.4765 ------------------------------------------------------------------------------ NSTEP = 4050 TIME(PS) = 4.050 TEMP(K) = 23.62 PRESS = 0.0 Etot = 1243.9127 EKtot = 692.1633 EPtot = 551.7495 BOND = 174.8338 ANGLE = 1091.4224 DIHED = 5450.8974 1-4 NB = 2195.7330 1-4 EEL = 1075.5005 VDWAALS = -6335.8123 EELEC = -3358.7993 EHBOND = 0.0000 RESTRAINT = 257.9741 EAMBER (non-restraint) = 293.7754 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 4.100 TEMP(K) = 26.11 PRESS = 0.0 Etot = 1246.4148 EKtot = 765.0887 EPtot = 481.3261 BOND = 176.4631 ANGLE = 1097.1780 DIHED = 5450.3430 1-4 NB = 2188.9959 1-4 EEL = 1076.6547 VDWAALS = -6336.3076 EELEC = -3363.3540 EHBOND = 0.0000 RESTRAINT = 191.3530 EAMBER (non-restraint) = 289.9732 ------------------------------------------------------------------------------ NSTEP = 4150 TIME(PS) = 4.150 TEMP(K) = 28.09 PRESS = 0.0 Etot = 1247.7989 EKtot = 822.9992 EPtot = 424.7997 BOND = 177.6998 ANGLE = 1099.0141 DIHED = 5449.2991 1-4 NB = 2187.7235 1-4 EEL = 1075.3660 VDWAALS = -6335.8062 EELEC = -3364.1097 EHBOND = 0.0000 RESTRAINT = 135.6131 EAMBER (non-restraint) = 289.1865 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) = 29.37 PRESS = 0.0 Etot = 1248.3760 EKtot = 860.3956 EPtot = 387.9804 BOND = 176.5421 ANGLE = 1099.7695 DIHED = 5446.1724 1-4 NB = 2191.3184 1-4 EEL = 1075.6162 VDWAALS = -6332.9276 EELEC = -3362.9244 EHBOND = 0.0000 RESTRAINT = 94.4138 EAMBER (non-restraint) = 293.5666 ------------------------------------------------------------------------------ NSTEP = 4250 TIME(PS) = 4.250 TEMP(K) = 30.29 PRESS = 0.0 Etot = 1248.4588 EKtot = 887.5129 EPtot = 360.9459 BOND = 175.9256 ANGLE = 1094.9469 DIHED = 5445.0157 1-4 NB = 2195.7092 1-4 EEL = 1075.7301 VDWAALS = -6332.2765 EELEC = -3364.3950 EHBOND = 0.0000 RESTRAINT = 70.2900 EAMBER (non-restraint) = 290.6559 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 4.300 TEMP(K) = 30.83 PRESS = 0.0 Etot = 1248.1652 EKtot = 903.1920 EPtot = 344.9731 BOND = 177.3161 ANGLE = 1093.7581 DIHED = 5448.8262 1-4 NB = 2190.8831 1-4 EEL = 1074.6758 VDWAALS = -6337.9163 EELEC = -3367.2772 EHBOND = 0.0000 RESTRAINT = 64.7073 EAMBER (non-restraint) = 280.2659 ------------------------------------------------------------------------------ NSTEP = 4350 TIME(PS) = 4.350 TEMP(K) = 30.65 PRESS = 0.0 Etot = 1247.7864 EKtot = 897.9624 EPtot = 349.8240 BOND = 177.3747 ANGLE = 1095.7328 DIHED = 5444.6566 1-4 NB = 2193.3491 1-4 EEL = 1075.2246 VDWAALS = -6342.2704 EELEC = -3372.4354 EHBOND = 0.0000 RESTRAINT = 78.1920 EAMBER (non-restraint) = 271.6320 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) = 29.84 PRESS = 0.0 Etot = 1247.6508 EKtot = 874.2344 EPtot = 373.4164 BOND = 176.1463 ANGLE = 1095.3057 DIHED = 5441.5198 1-4 NB = 2195.6773 1-4 EEL = 1076.8818 VDWAALS = -6348.6384 EELEC = -3373.6778 EHBOND = 0.0000 RESTRAINT = 110.2017 EAMBER (non-restraint) = 263.2147 ------------------------------------------------------------------------------ NSTEP = 4450 TIME(PS) = 4.450 TEMP(K) = 28.30 PRESS = 0.0 Etot = 1248.0677 EKtot = 829.0657 EPtot = 419.0020 BOND = 178.4360 ANGLE = 1097.9962 DIHED = 5438.4732 1-4 NB = 2194.9459 1-4 EEL = 1075.7047 VDWAALS = -6353.9734 EELEC = -3371.5963 EHBOND = 0.0000 RESTRAINT = 159.0157 EAMBER (non-restraint) = 259.9863 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 4.500 TEMP(K) = 26.08 PRESS = 0.0 Etot = 1249.3991 EKtot = 764.0669 EPtot = 485.3321 BOND = 177.2003 ANGLE = 1098.6316 DIHED = 5438.6909 1-4 NB = 2197.4386 1-4 EEL = 1073.2311 VDWAALS = -6353.4117 EELEC = -3368.2907 EHBOND = 0.0000 RESTRAINT = 221.8420 EAMBER (non-restraint) = 263.4901 ------------------------------------------------------------------------------ NSTEP = 4550 TIME(PS) = 4.550 TEMP(K) = 23.89 PRESS = 0.0 Etot = 1251.8374 EKtot = 699.8043 EPtot = 552.0331 BOND = 178.4330 ANGLE = 1100.6135 DIHED = 5440.3322 1-4 NB = 2191.8500 1-4 EEL = 1074.8317 VDWAALS = -6358.9233 EELEC = -3369.9241 EHBOND = 0.0000 RESTRAINT = 294.8201 EAMBER (non-restraint) = 257.2130 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 4.600 TEMP(K) = 21.60 PRESS = 0.0 Etot = 1255.3669 EKtot = 632.7640 EPtot = 622.6028 BOND = 181.6480 ANGLE = 1105.1075 DIHED = 5440.1338 1-4 NB = 2187.0888 1-4 EEL = 1073.9182 VDWAALS = -6368.5769 EELEC = -3370.0169 EHBOND = 0.0000 RESTRAINT = 373.3003 EAMBER (non-restraint) = 249.3025 ------------------------------------------------------------------------------ NSTEP = 4650 TIME(PS) = 4.650 TEMP(K) = 19.16 PRESS = 0.0 Etot = 1260.0515 EKtot = 561.4685 EPtot = 698.5830 BOND = 179.4711 ANGLE = 1103.1399 DIHED = 5446.3633 1-4 NB = 2188.5693 1-4 EEL = 1074.0380 VDWAALS = -6371.8086 EELEC = -3373.6368 EHBOND = 0.0000 RESTRAINT = 452.4468 EAMBER (non-restraint) = 246.1362 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 4.700 TEMP(K) = 16.85 PRESS = 0.0 Etot = 1265.9126 EKtot = 493.6729 EPtot = 772.2397 BOND = 178.2115 ANGLE = 1101.1785 DIHED = 5450.9562 1-4 NB = 2189.2285 1-4 EEL = 1073.4180 VDWAALS = -6373.3396 EELEC = -3374.7923 EHBOND = 0.0000 RESTRAINT = 527.3789 EAMBER (non-restraint) = 244.8608 ------------------------------------------------------------------------------ NSTEP = 4750 TIME(PS) = 4.750 TEMP(K) = 14.80 PRESS = 0.0 Etot = 1272.8295 EKtot = 433.6627 EPtot = 839.1668 BOND = 180.1002 ANGLE = 1102.9344 DIHED = 5450.3532 1-4 NB = 2189.5348 1-4 EEL = 1073.0992 VDWAALS = -6375.8559 EELEC = -3374.2234 EHBOND = 0.0000 RESTRAINT = 593.2243 EAMBER (non-restraint) = 245.9425 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 4.800 TEMP(K) = 13.41 PRESS = 0.0 Etot = 1280.5654 EKtot = 392.8841 EPtot = 887.6814 BOND = 176.8607 ANGLE = 1095.6267 DIHED = 5444.3038 1-4 NB = 2196.9186 1-4 EEL = 1073.6003 VDWAALS = -6375.4238 EELEC = -3369.5422 EHBOND = 0.0000 RESTRAINT = 645.3374 EAMBER (non-restraint) = 242.3440 ------------------------------------------------------------------------------ NSTEP = 4850 TIME(PS) = 4.850 TEMP(K) = 12.59 PRESS = 0.0 Etot = 1288.8871 EKtot = 368.9022 EPtot = 919.9850 BOND = 181.0073 ANGLE = 1094.5083 DIHED = 5450.0110 1-4 NB = 2186.0268 1-4 EEL = 1073.1261 VDWAALS = -6377.2225 EELEC = -3367.3123 EHBOND = 0.0000 RESTRAINT = 679.8403 EAMBER (non-restraint) = 240.1447 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 4.900 TEMP(K) = 12.19 PRESS = 0.0 Etot = 1297.5048 EKtot = 357.2313 EPtot = 940.2735 BOND = 181.6243 ANGLE = 1096.7214 DIHED = 5451.0722 1-4 NB = 2184.1396 1-4 EEL = 1072.2501 VDWAALS = -6373.9401 EELEC = -3365.8987 EHBOND = 0.0000 RESTRAINT = 694.3047 EAMBER (non-restraint) = 245.9688 ------------------------------------------------------------------------------ NSTEP = 4950 TIME(PS) = 4.950 TEMP(K) = 12.44 PRESS = 0.0 Etot = 1306.1799 EKtot = 364.5960 EPtot = 941.5839 BOND = 178.5795 ANGLE = 1095.6327 DIHED = 5449.5537 1-4 NB = 2190.0294 1-4 EEL = 1072.5954 VDWAALS = -6364.8362 EELEC = -3367.9169 EHBOND = 0.0000 RESTRAINT = 687.9461 EAMBER (non-restraint) = 253.6378 ------------------------------------------------------------------------------ KE Trans = 0.5678 KE Rot = 2.5526 C.O.M. Vel = 0.003888 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 5000 TIME(PS) = 5.000 TEMP(K) = 13.56 PRESS = 0.0 Etot = 1314.5274 EKtot = 397.2125 EPtot = 917.3148 BOND = 181.0095 ANGLE = 1097.4022 DIHED = 5449.5006 1-4 NB = 2188.2264 1-4 EEL = 1072.1973 VDWAALS = -6363.2110 EELEC = -3369.3526 EHBOND = 0.0000 RESTRAINT = 661.5423 EAMBER (non-restraint) = 255.7725 ------------------------------------------------------------------------------ NSTEP = 5050 TIME(PS) = 5.050 TEMP(K) = 15.11 PRESS = 0.0 Etot = 1319.1299 EKtot = 442.5702 EPtot = 876.5597 BOND = 182.1723 ANGLE = 1106.3449 DIHED = 5448.0192 1-4 NB = 2186.7395 1-4 EEL = 1070.9125 VDWAALS = -6365.1112 EELEC = -3370.2252 EHBOND = 0.0000 RESTRAINT = 617.7077 EAMBER (non-restraint) = 258.8520 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 5.100 TEMP(K) = 17.30 PRESS = 0.0 Etot = 1325.9094 EKtot = 506.9738 EPtot = 818.9356 BOND = 185.4942 ANGLE = 1108.6745 DIHED = 5440.2041 1-4 NB = 2184.4572 1-4 EEL = 1069.6635 VDWAALS = -6365.6597 EELEC = -3363.1496 EHBOND = 0.0000 RESTRAINT = 559.2514 EAMBER (non-restraint) = 259.6842 ------------------------------------------------------------------------------ NSTEP = 5150 TIME(PS) = 5.150 TEMP(K) = 19.65 PRESS = 0.0 Etot = 1331.5367 EKtot = 575.7935 EPtot = 755.7432 BOND = 183.3488 ANGLE = 1109.6387 DIHED = 5439.0028 1-4 NB = 2189.6487 1-4 EEL = 1070.0424 VDWAALS = -6365.2178 EELEC = -3360.9570 EHBOND = 0.0000 RESTRAINT = 490.2366 EAMBER (non-restraint) = 265.5066 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 5.200 TEMP(K) = 22.32 PRESS = 0.0 Etot = 1335.9609 EKtot = 654.0186 EPtot = 681.9423 BOND = 184.4858 ANGLE = 1108.1380 DIHED = 5436.9772 1-4 NB = 2188.4098 1-4 EEL = 1066.9048 VDWAALS = -6359.8904 EELEC = -3358.4145 EHBOND = 0.0000 RESTRAINT = 415.3317 EAMBER (non-restraint) = 266.6105 ------------------------------------------------------------------------------ NSTEP = 5250 TIME(PS) = 5.250 TEMP(K) = 24.82 PRESS = 0.0 Etot = 1339.1189 EKtot = 727.1021 EPtot = 612.0167 BOND = 184.4255 ANGLE = 1110.6884 DIHED = 5441.9178 1-4 NB = 2183.7784 1-4 EEL = 1070.4767 VDWAALS = -6355.4481 EELEC = -3363.3601 EHBOND = 0.0000 RESTRAINT = 339.5382 EAMBER (non-restraint) = 272.4785 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 5.300 TEMP(K) = 26.94 PRESS = 0.0 Etot = 1341.1225 EKtot = 789.2376 EPtot = 551.8849 BOND = 181.4697 ANGLE = 1108.1237 DIHED = 5447.7476 1-4 NB = 2190.4364 1-4 EEL = 1069.4709 VDWAALS = -6351.4311 EELEC = -3361.6978 EHBOND = 0.0000 RESTRAINT = 267.7655 EAMBER (non-restraint) = 284.1193 ------------------------------------------------------------------------------ NSTEP = 5350 TIME(PS) = 5.350 TEMP(K) = 28.50 PRESS = 0.0 Etot = 1342.2309 EKtot = 835.0992 EPtot = 507.1317 BOND = 185.0614 ANGLE = 1113.8198 DIHED = 5449.8247 1-4 NB = 2188.9765 1-4 EEL = 1069.2567 VDWAALS = -6346.7281 EELEC = -3357.6447 EHBOND = 0.0000 RESTRAINT = 204.5653 EAMBER (non-restraint) = 302.5664 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 5.400 TEMP(K) = 29.67 PRESS = 0.0 Etot = 1342.6652 EKtot = 869.3591 EPtot = 473.3061 BOND = 184.0224 ANGLE = 1108.4796 DIHED = 5448.1120 1-4 NB = 2192.7811 1-4 EEL = 1071.5512 VDWAALS = -6329.8678 EELEC = -3355.8579 EHBOND = 0.0000 RESTRAINT = 154.0854 EAMBER (non-restraint) = 319.2207 ------------------------------------------------------------------------------ NSTEP = 5450 TIME(PS) = 5.450 TEMP(K) = 31.00 PRESS = 0.0 Etot = 1342.5358 EKtot = 908.2617 EPtot = 434.2741 BOND = 181.6563 ANGLE = 1103.7000 DIHED = 5445.4433 1-4 NB = 2194.7804 1-4 EEL = 1071.5468 VDWAALS = -6328.4183 EELEC = -3354.0773 EHBOND = 0.0000 RESTRAINT = 119.6428 EAMBER (non-restraint) = 314.6313 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 5.500 TEMP(K) = 31.72 PRESS = 0.0 Etot = 1341.8347 EKtot = 929.3325 EPtot = 412.5022 BOND = 184.5820 ANGLE = 1116.6187 DIHED = 5444.1449 1-4 NB = 2185.9393 1-4 EEL = 1073.1897 VDWAALS = -6336.8407 EELEC = -3356.8434 EHBOND = 0.0000 RESTRAINT = 101.7118 EAMBER (non-restraint) = 310.7905 ------------------------------------------------------------------------------ NSTEP = 5550 TIME(PS) = 5.550 TEMP(K) = 31.49 PRESS = 0.0 Etot = 1341.0146 EKtot = 922.5433 EPtot = 418.4713 BOND = 186.6496 ANGLE = 1126.4344 DIHED = 5443.6587 1-4 NB = 2180.9737 1-4 EEL = 1071.0393 VDWAALS = -6334.3718 EELEC = -3356.1266 EHBOND = 0.0000 RESTRAINT = 100.2140 EAMBER (non-restraint) = 318.2573 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 5.600 TEMP(K) = 30.68 PRESS = 0.0 Etot = 1340.4742 EKtot = 898.9691 EPtot = 441.5051 BOND = 187.1258 ANGLE = 1119.4396 DIHED = 5452.5572 1-4 NB = 2180.4581 1-4 EEL = 1070.3217 VDWAALS = -6326.9128 EELEC = -3356.1232 EHBOND = 0.0000 RESTRAINT = 114.6387 EAMBER (non-restraint) = 326.8664 ------------------------------------------------------------------------------ NSTEP = 5650 TIME(PS) = 5.650 TEMP(K) = 29.48 PRESS = 0.0 Etot = 1340.3927 EKtot = 863.6821 EPtot = 476.7105 BOND = 185.5166 ANGLE = 1114.0089 DIHED = 5448.1010 1-4 NB = 2191.5604 1-4 EEL = 1070.3293 VDWAALS = -6325.9102 EELEC = -3350.4146 EHBOND = 0.0000 RESTRAINT = 143.5191 EAMBER (non-restraint) = 333.1915 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 5.700 TEMP(K) = 27.82 PRESS = 0.0 Etot = 1341.0415 EKtot = 815.2072 EPtot = 525.8343 BOND = 186.2418 ANGLE = 1117.0084 DIHED = 5443.4346 1-4 NB = 2188.9595 1-4 EEL = 1069.3642 VDWAALS = -6322.3230 EELEC = -3341.4598 EHBOND = 0.0000 RESTRAINT = 184.6085 EAMBER (non-restraint) = 341.2258 ------------------------------------------------------------------------------ NSTEP = 5750 TIME(PS) = 5.750 TEMP(K) = 26.19 PRESS = 0.0 Etot = 1342.5236 EKtot = 767.2344 EPtot = 575.2892 BOND = 185.7196 ANGLE = 1124.2736 DIHED = 5430.7077 1-4 NB = 2186.8389 1-4 EEL = 1067.4598 VDWAALS = -6316.6133 EELEC = -3338.2001 EHBOND = 0.0000 RESTRAINT = 235.1030 EAMBER (non-restraint) = 340.1862 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 5.800 TEMP(K) = 24.26 PRESS = 0.0 Etot = 1344.8126 EKtot = 710.8183 EPtot = 633.9943 BOND = 188.4663 ANGLE = 1131.5968 DIHED = 5427.3580 1-4 NB = 2183.4925 1-4 EEL = 1068.3621 VDWAALS = -6316.8665 EELEC = -3340.1630 EHBOND = 0.0000 RESTRAINT = 291.7481 EAMBER (non-restraint) = 342.2462 ------------------------------------------------------------------------------ NSTEP = 5850 TIME(PS) = 5.850 TEMP(K) = 22.27 PRESS = 0.0 Etot = 1348.0669 EKtot = 652.5601 EPtot = 695.5068 BOND = 187.3336 ANGLE = 1131.6921 DIHED = 5430.2512 1-4 NB = 2179.9551 1-4 EEL = 1067.2994 VDWAALS = -6317.1420 EELEC = -3334.8118 EHBOND = 0.0000 RESTRAINT = 350.9293 EAMBER (non-restraint) = 344.5775 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 5.900 TEMP(K) = 20.33 PRESS = 0.0 Etot = 1352.3504 EKtot = 595.7197 EPtot = 756.6307 BOND = 184.4214 ANGLE = 1124.0998 DIHED = 5433.4251 1-4 NB = 2188.3355 1-4 EEL = 1068.5826 VDWAALS = -6323.3929 EELEC = -3327.6746 EHBOND = 0.0000 RESTRAINT = 408.8339 EAMBER (non-restraint) = 347.7968 ------------------------------------------------------------------------------ NSTEP = 5950 TIME(PS) = 5.950 TEMP(K) = 18.50 PRESS = 0.0 Etot = 1357.4672 EKtot = 542.1534 EPtot = 815.3138 BOND = 185.7122 ANGLE = 1128.2364 DIHED = 5434.7178 1-4 NB = 2190.9439 1-4 EEL = 1067.2788 VDWAALS = -6327.0807 EELEC = -3326.1770 EHBOND = 0.0000 RESTRAINT = 461.6824 EAMBER (non-restraint) = 353.6314 ------------------------------------------------------------------------------ KE Trans = 0.0475 KE Rot = 1.3209 C.O.M. Vel = 0.001125 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 6000 TIME(PS) = 6.000 TEMP(K) = 17.05 PRESS = 0.0 Etot = 1363.4177 EKtot = 499.3962 EPtot = 864.0215 BOND = 187.4185 ANGLE = 1131.1835 DIHED = 5441.1904 1-4 NB = 2188.8729 1-4 EEL = 1071.1157 VDWAALS = -6326.7606 EELEC = -3335.0005 EHBOND = 0.0000 RESTRAINT = 506.0016 EAMBER (non-restraint) = 358.0199 ------------------------------------------------------------------------------ NSTEP = 6050 TIME(PS) = 6.050 TEMP(K) = 15.62 PRESS = 0.0 Etot = 1368.7428 EKtot = 457.5806 EPtot = 911.1622 BOND = 186.0522 ANGLE = 1135.5212 DIHED = 5447.5225 1-4 NB = 2189.7005 1-4 EEL = 1067.5093 VDWAALS = -6316.0667 EELEC = -3338.0100 EHBOND = 0.0000 RESTRAINT = 538.9331 EAMBER (non-restraint) = 372.2291 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 6.100 TEMP(K) = 14.93 PRESS = 0.0 Etot = 1376.0061 EKtot = 437.5277 EPtot = 938.4784 BOND = 188.6597 ANGLE = 1134.2655 DIHED = 5458.2802 1-4 NB = 2182.8324 1-4 EEL = 1066.0929 VDWAALS = -6317.5770 EELEC = -3332.2701 EHBOND = 0.0000 RESTRAINT = 558.1947 EAMBER (non-restraint) = 380.2836 ------------------------------------------------------------------------------ NSTEP = 6150 TIME(PS) = 6.150 TEMP(K) = 15.12 PRESS = 0.0 Etot = 1383.2924 EKtot = 442.8779 EPtot = 940.4145 BOND = 182.8742 ANGLE = 1127.6941 DIHED = 5465.9066 1-4 NB = 2190.8393 1-4 EEL = 1066.6319 VDWAALS = -6325.6658 EELEC = -3330.3639 EHBOND = 0.0000 RESTRAINT = 562.4981 EAMBER (non-restraint) = 377.9164 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 6.200 TEMP(K) = 15.40 PRESS = 0.0 Etot = 1390.5113 EKtot = 451.1230 EPtot = 939.3883 BOND = 182.2161 ANGLE = 1131.3989 DIHED = 5467.5301 1-4 NB = 2193.6987 1-4 EEL = 1068.4961 VDWAALS = -6328.3038 EELEC = -3327.1748 EHBOND = 0.0000 RESTRAINT = 551.5269 EAMBER (non-restraint) = 387.8614 ------------------------------------------------------------------------------ NSTEP = 6250 TIME(PS) = 6.250 TEMP(K) = 16.65 PRESS = 0.0 Etot = 1397.4221 EKtot = 487.7966 EPtot = 909.6255 BOND = 185.5804 ANGLE = 1137.0324 DIHED = 5465.2456 1-4 NB = 2188.0898 1-4 EEL = 1067.9947 VDWAALS = -6336.0209 EELEC = -3324.2859 EHBOND = 0.0000 RESTRAINT = 525.9894 EAMBER (non-restraint) = 383.6360 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 6.300 TEMP(K) = 18.23 PRESS = 0.0 Etot = 1403.5682 EKtot = 534.0725 EPtot = 869.4957 BOND = 185.7937 ANGLE = 1130.1012 DIHED = 5467.0194 1-4 NB = 2190.6413 1-4 EEL = 1067.9504 VDWAALS = -6334.7504 EELEC = -3324.8518 EHBOND = 0.0000 RESTRAINT = 487.5920 EAMBER (non-restraint) = 381.9037 ------------------------------------------------------------------------------ NSTEP = 6350 TIME(PS) = 6.350 TEMP(K) = 20.03 PRESS = 0.0 Etot = 1408.9079 EKtot = 586.9595 EPtot = 821.9483 BOND = 184.3843 ANGLE = 1123.1018 DIHED = 5465.5633 1-4 NB = 2196.6172 1-4 EEL = 1069.8524 VDWAALS = -6331.8079 EELEC = -3324.6587 EHBOND = 0.0000 RESTRAINT = 438.8958 EAMBER (non-restraint) = 383.0525 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 6.400 TEMP(K) = 22.14 PRESS = 0.0 Etot = 1413.2980 EKtot = 648.5597 EPtot = 764.7383 BOND = 186.4744 ANGLE = 1125.4362 DIHED = 5459.6422 1-4 NB = 2197.8013 1-4 EEL = 1068.6940 VDWAALS = -6329.4216 EELEC = -3327.0471 EHBOND = 0.0000 RESTRAINT = 383.1589 EAMBER (non-restraint) = 381.5794 ------------------------------------------------------------------------------ NSTEP = 6450 TIME(PS) = 6.450 TEMP(K) = 24.25 PRESS = 0.0 Etot = 1416.6239 EKtot = 710.6056 EPtot = 706.0183 BOND = 187.1843 ANGLE = 1128.6164 DIHED = 5465.0613 1-4 NB = 2193.0960 1-4 EEL = 1067.4316 VDWAALS = -6325.0808 EELEC = -3334.4580 EHBOND = 0.0000 RESTRAINT = 324.1676 EAMBER (non-restraint) = 381.8507 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 6.500 TEMP(K) = 26.52 PRESS = 0.0 Etot = 1418.8724 EKtot = 776.9414 EPtot = 641.9310 BOND = 183.1783 ANGLE = 1128.3826 DIHED = 5458.1525 1-4 NB = 2197.7385 1-4 EEL = 1071.6051 VDWAALS = -6322.9605 EELEC = -3340.1210 EHBOND = 0.0000 RESTRAINT = 265.9555 EAMBER (non-restraint) = 375.9755 ------------------------------------------------------------------------------ NSTEP = 6550 TIME(PS) = 6.550 TEMP(K) = 28.54 PRESS = 0.0 Etot = 1420.0493 EKtot = 836.1375 EPtot = 583.9117 BOND = 185.6029 ANGLE = 1133.0626 DIHED = 5464.4071 1-4 NB = 2190.4590 1-4 EEL = 1067.8670 VDWAALS = -6327.2662 EELEC = -3342.6887 EHBOND = 0.0000 RESTRAINT = 212.4680 EAMBER (non-restraint) = 371.4438 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 6.600 TEMP(K) = 30.05 PRESS = 0.0 Etot = 1420.4138 EKtot = 880.4272 EPtot = 539.9866 BOND = 187.4167 ANGLE = 1130.5766 DIHED = 5466.3963 1-4 NB = 2191.2457 1-4 EEL = 1071.6256 VDWAALS = -6333.5656 EELEC = -3341.0008 EHBOND = 0.0000 RESTRAINT = 167.2921 EAMBER (non-restraint) = 372.6945 ------------------------------------------------------------------------------ NSTEP = 6650 TIME(PS) = 6.650 TEMP(K) = 31.16 PRESS = 0.0 Etot = 1420.1098 EKtot = 912.9558 EPtot = 507.1540 BOND = 188.6334 ANGLE = 1142.3409 DIHED = 5465.9529 1-4 NB = 2189.8092 1-4 EEL = 1069.6282 VDWAALS = -6338.8710 EELEC = -3343.7816 EHBOND = 0.0000 RESTRAINT = 133.4421 EAMBER (non-restraint) = 373.7119 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 6.700 TEMP(K) = 32.08 PRESS = 0.0 Etot = 1419.2607 EKtot = 939.9180 EPtot = 479.3427 BOND = 189.3985 ANGLE = 1143.5524 DIHED = 5465.8424 1-4 NB = 2183.0416 1-4 EEL = 1067.3684 VDWAALS = -6333.1969 EELEC = -3349.8305 EHBOND = 0.0000 RESTRAINT = 113.1668 EAMBER (non-restraint) = 366.1759 ------------------------------------------------------------------------------ NSTEP = 6750 TIME(PS) = 6.750 TEMP(K) = 32.06 PRESS = 0.0 Etot = 1418.2644 EKtot = 939.1761 EPtot = 479.0883 BOND = 187.4460 ANGLE = 1140.1222 DIHED = 5465.4502 1-4 NB = 2192.7318 1-4 EEL = 1066.4892 VDWAALS = -6331.1540 EELEC = -3349.6338 EHBOND = 0.0000 RESTRAINT = 107.6367 EAMBER (non-restraint) = 371.4516 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 6.800 TEMP(K) = 32.03 PRESS = 0.0 Etot = 1417.3040 EKtot = 938.4989 EPtot = 478.8050 BOND = 186.3146 ANGLE = 1132.4491 DIHED = 5467.9330 1-4 NB = 2191.8457 1-4 EEL = 1067.6560 VDWAALS = -6336.2445 EELEC = -3347.8564 EHBOND = 0.0000 RESTRAINT = 116.7075 EAMBER (non-restraint) = 362.0976 ------------------------------------------------------------------------------ NSTEP = 6850 TIME(PS) = 6.850 TEMP(K) = 31.63 PRESS = 0.0 Etot = 1416.3691 EKtot = 926.7665 EPtot = 489.6025 BOND = 187.8421 ANGLE = 1137.0709 DIHED = 5468.2989 1-4 NB = 2193.4439 1-4 EEL = 1063.8177 VDWAALS = -6357.5791 EELEC = -3343.0886 EHBOND = 0.0000 RESTRAINT = 139.7967 EAMBER (non-restraint) = 349.8058 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 6.900 TEMP(K) = 30.36 PRESS = 0.0 Etot = 1415.8919 EKtot = 889.5085 EPtot = 526.3834 BOND = 186.4237 ANGLE = 1139.0084 DIHED = 5464.2697 1-4 NB = 2199.1785 1-4 EEL = 1068.7232 VDWAALS = -6362.2077 EELEC = -3344.8695 EHBOND = 0.0000 RESTRAINT = 175.8571 EAMBER (non-restraint) = 350.5263 ------------------------------------------------------------------------------ NSTEP = 6950 TIME(PS) = 6.950 TEMP(K) = 28.65 PRESS = 0.0 Etot = 1416.1475 EKtot = 839.3309 EPtot = 576.8166 BOND = 187.0318 ANGLE = 1140.8170 DIHED = 5467.9357 1-4 NB = 2201.6041 1-4 EEL = 1067.5537 VDWAALS = -6362.8898 EELEC = -3347.9954 EHBOND = 0.0000 RESTRAINT = 222.7595 EAMBER (non-restraint) = 354.0571 ------------------------------------------------------------------------------ KE Trans = 0.3579 KE Rot = 1.3880 C.O.M. Vel = 0.003087 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 7000 TIME(PS) = 7.000 TEMP(K) = 26.77 PRESS = 0.0 Etot = 1417.2515 EKtot = 784.3412 EPtot = 632.9103 BOND = 187.2796 ANGLE = 1144.5346 DIHED = 5474.2570 1-4 NB = 2200.9966 1-4 EEL = 1063.4199 VDWAALS = -6363.9225 EELEC = -3350.9749 EHBOND = 0.0000 RESTRAINT = 277.3200 EAMBER (non-restraint) = 355.5903 ------------------------------------------------------------------------------ NSTEP = 7050 TIME(PS) = 7.050 TEMP(K) = 25.09 PRESS = 0.0 Etot = 1417.4754 EKtot = 734.9955 EPtot = 682.4798 BOND = 184.1270 ANGLE = 1139.7066 DIHED = 5473.0896 1-4 NB = 2206.9603 1-4 EEL = 1063.6799 VDWAALS = -6367.7749 EELEC = -3353.2381 EHBOND = 0.0000 RESTRAINT = 335.9296 EAMBER (non-restraint) = 346.5503 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 7.100 TEMP(K) = 23.21 PRESS = 0.0 Etot = 1420.3387 EKtot = 680.0250 EPtot = 740.3137 BOND = 182.3446 ANGLE = 1140.1204 DIHED = 5484.3423 1-4 NB = 2202.4585 1-4 EEL = 1064.9978 VDWAALS = -6371.0387 EELEC = -3357.9856 EHBOND = 0.0000 RESTRAINT = 395.0743 EAMBER (non-restraint) = 345.2394 ------------------------------------------------------------------------------ NSTEP = 7150 TIME(PS) = 7.150 TEMP(K) = 21.58 PRESS = 0.0 Etot = 1424.0173 EKtot = 632.1188 EPtot = 791.8985 BOND = 186.5088 ANGLE = 1144.9135 DIHED = 5477.5135 1-4 NB = 2198.4278 1-4 EEL = 1063.7076 VDWAALS = -6374.9993 EELEC = -3355.0869 EHBOND = 0.0000 RESTRAINT = 450.9137 EAMBER (non-restraint) = 340.9848 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 7.200 TEMP(K) = 20.21 PRESS = 0.0 Etot = 1428.4616 EKtot = 592.0800 EPtot = 836.3816 BOND = 196.4460 ANGLE = 1157.2393 DIHED = 5470.3997 1-4 NB = 2189.4702 1-4 EEL = 1063.4382 VDWAALS = -6385.5745 EELEC = -3354.4893 EHBOND = 0.0000 RESTRAINT = 499.4520 EAMBER (non-restraint) = 336.9296 ------------------------------------------------------------------------------ NSTEP = 7250 TIME(PS) = 7.250 TEMP(K) = 19.24 PRESS = 0.0 Etot = 1433.4897 EKtot = 563.6645 EPtot = 869.8251 BOND = 189.8822 ANGLE = 1147.5528 DIHED = 5473.5530 1-4 NB = 2197.1078 1-4 EEL = 1067.8244 VDWAALS = -6382.6447 EELEC = -3360.4735 EHBOND = 0.0000 RESTRAINT = 537.0231 EAMBER (non-restraint) = 332.8021 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 7.300 TEMP(K) = 18.50 PRESS = 0.0 Etot = 1438.9776 EKtot = 542.0018 EPtot = 896.9759 BOND = 184.5134 ANGLE = 1135.6879 DIHED = 5484.5973 1-4 NB = 2207.5717 1-4 EEL = 1067.7109 VDWAALS = -6383.4710 EELEC = -3360.5552 EHBOND = 0.0000 RESTRAINT = 560.9208 EAMBER (non-restraint) = 336.0551 ------------------------------------------------------------------------------ NSTEP = 7350 TIME(PS) = 7.350 TEMP(K) = 18.60 PRESS = 0.0 Etot = 1444.5839 EKtot = 545.0252 EPtot = 899.5587 BOND = 186.9744 ANGLE = 1133.5023 DIHED = 5475.5016 1-4 NB = 2206.3514 1-4 EEL = 1071.5004 VDWAALS = -6382.7429 EELEC = -3361.6507 EHBOND = 0.0000 RESTRAINT = 570.1222 EAMBER (non-restraint) = 329.4365 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 7.400 TEMP(K) = 18.74 PRESS = 0.0 Etot = 1450.1211 EKtot = 549.1889 EPtot = 900.9321 BOND = 194.3110 ANGLE = 1145.4738 DIHED = 5482.2007 1-4 NB = 2191.4469 1-4 EEL = 1068.1969 VDWAALS = -6385.0804 EELEC = -3360.4900 EHBOND = 0.0000 RESTRAINT = 564.8732 EAMBER (non-restraint) = 336.0590 ------------------------------------------------------------------------------ NSTEP = 7450 TIME(PS) = 7.450 TEMP(K) = 19.53 PRESS = 0.0 Etot = 1455.4782 EKtot = 572.2847 EPtot = 883.1935 BOND = 187.5287 ANGLE = 1149.2172 DIHED = 5486.1618 1-4 NB = 2197.2994 1-4 EEL = 1067.1179 VDWAALS = -6388.6718 EELEC = -3361.5956 EHBOND = 0.0000 RESTRAINT = 546.1358 EAMBER (non-restraint) = 337.0578 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 7.500 TEMP(K) = 20.86 PRESS = 0.0 Etot = 1460.2920 EKtot = 611.1572 EPtot = 849.1348 BOND = 182.5744 ANGLE = 1141.2846 DIHED = 5487.5170 1-4 NB = 2202.7434 1-4 EEL = 1073.2388 VDWAALS = -6383.4418 EELEC = -3370.2870 EHBOND = 0.0000 RESTRAINT = 515.5054 EAMBER (non-restraint) = 333.6294 ------------------------------------------------------------------------------ NSTEP = 7550 TIME(PS) = 7.550 TEMP(K) = 22.21 PRESS = 0.0 Etot = 1464.3714 EKtot = 650.8180 EPtot = 813.5535 BOND = 190.5276 ANGLE = 1148.4943 DIHED = 5482.2529 1-4 NB = 2193.9394 1-4 EEL = 1069.6780 VDWAALS = -6381.4081 EELEC = -3365.1093 EHBOND = 0.0000 RESTRAINT = 475.1786 EAMBER (non-restraint) = 338.3749 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 7.600 TEMP(K) = 23.31 PRESS = 0.0 Etot = 1467.8748 EKtot = 682.9861 EPtot = 784.8887 BOND = 189.2977 ANGLE = 1154.4582 DIHED = 5476.6899 1-4 NB = 2202.0024 1-4 EEL = 1071.7693 VDWAALS = -6371.7976 EELEC = -3365.3252 EHBOND = 0.0000 RESTRAINT = 427.7939 EAMBER (non-restraint) = 357.0948 ------------------------------------------------------------------------------ NSTEP = 7650 TIME(PS) = 7.650 TEMP(K) = 25.38 PRESS = 0.0 Etot = 1470.7039 EKtot = 743.6396 EPtot = 727.0644 BOND = 188.2469 ANGLE = 1141.7131 DIHED = 5482.8821 1-4 NB = 2202.0805 1-4 EEL = 1073.4363 VDWAALS = -6366.8494 EELEC = -3370.7007 EHBOND = 0.0000 RESTRAINT = 376.2556 EAMBER (non-restraint) = 350.8088 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 7.700 TEMP(K) = 27.24 PRESS = 0.0 Etot = 1472.4890 EKtot = 798.1158 EPtot = 674.3732 BOND = 191.0258 ANGLE = 1151.3691 DIHED = 5490.7113 1-4 NB = 2190.6819 1-4 EEL = 1067.4424 VDWAALS = -6368.7364 EELEC = -3371.7984 EHBOND = 0.0000 RESTRAINT = 323.6775 EAMBER (non-restraint) = 350.6958 ------------------------------------------------------------------------------ NSTEP = 7750 TIME(PS) = 7.750 TEMP(K) = 28.85 PRESS = 0.0 Etot = 1473.4519 EKtot = 845.2957 EPtot = 628.1561 BOND = 193.9379 ANGLE = 1159.5121 DIHED = 5485.3310 1-4 NB = 2184.8007 1-4 EEL = 1069.3692 VDWAALS = -6368.5433 EELEC = -3369.5480 EHBOND = 0.0000 RESTRAINT = 273.2966 EAMBER (non-restraint) = 354.8595 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 7.800 TEMP(K) = 30.26 PRESS = 0.0 Etot = 1473.6342 EKtot = 886.5277 EPtot = 587.1064 BOND = 186.6532 ANGLE = 1151.6299 DIHED = 5489.3576 1-4 NB = 2201.7512 1-4 EEL = 1068.0097 VDWAALS = -6375.4387 EELEC = -3363.1328 EHBOND = 0.0000 RESTRAINT = 228.2763 EAMBER (non-restraint) = 358.8301 ------------------------------------------------------------------------------ NSTEP = 7850 TIME(PS) = 7.850 TEMP(K) = 30.98 PRESS = 0.0 Etot = 1473.3139 EKtot = 907.6694 EPtot = 565.6445 BOND = 194.1044 ANGLE = 1150.9199 DIHED = 5490.5331 1-4 NB = 2199.2455 1-4 EEL = 1062.5937 VDWAALS = -6371.0112 EELEC = -3352.1311 EHBOND = 0.0000 RESTRAINT = 191.3902 EAMBER (non-restraint) = 374.2543 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 7.900 TEMP(K) = 31.87 PRESS = 0.0 Etot = 1472.6621 EKtot = 933.8309 EPtot = 538.8312 BOND = 191.6940 ANGLE = 1148.0848 DIHED = 5488.8531 1-4 NB = 2202.4514 1-4 EEL = 1070.3037 VDWAALS = -6373.4309 EELEC = -3353.8315 EHBOND = 0.0000 RESTRAINT = 164.7066 EAMBER (non-restraint) = 374.1246 ------------------------------------------------------------------------------ NSTEP = 7950 TIME(PS) = 7.950 TEMP(K) = 32.57 PRESS = 0.0 Etot = 1471.6031 EKtot = 954.3296 EPtot = 517.2735 BOND = 194.8103 ANGLE = 1156.7601 DIHED = 5484.2269 1-4 NB = 2192.6430 1-4 EEL = 1063.2589 VDWAALS = -6378.0430 EELEC = -3345.9648 EHBOND = 0.0000 RESTRAINT = 149.5821 EAMBER (non-restraint) = 367.6914 ------------------------------------------------------------------------------ KE Trans = 1.0033 KE Rot = 1.9340 C.O.M. Vel = 0.005168 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 8000 TIME(PS) = 8.000 TEMP(K) = 31.95 PRESS = 0.0 Etot = 1470.4817 EKtot = 936.0753 EPtot = 534.4064 BOND = 194.0210 ANGLE = 1165.3683 DIHED = 5477.0606 1-4 NB = 2197.2982 1-4 EEL = 1066.1032 VDWAALS = -6365.9768 EELEC = -3346.1711 EHBOND = 0.0000 RESTRAINT = 146.7031 EAMBER (non-restraint) = 387.7033 ------------------------------------------------------------------------------ NSTEP = 8050 TIME(PS) = 8.050 TEMP(K) = 31.27 PRESS = 0.0 Etot = 1466.8204 EKtot = 916.0349 EPtot = 550.7855 BOND = 192.6815 ANGLE = 1163.5585 DIHED = 5471.0420 1-4 NB = 2195.5075 1-4 EEL = 1065.3776 VDWAALS = -6350.5108 EELEC = -3342.8051 EHBOND = 0.0000 RESTRAINT = 155.9343 EAMBER (non-restraint) = 394.8512 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 8.100 TEMP(K) = 30.54 PRESS = 0.0 Etot = 1466.3203 EKtot = 894.6919 EPtot = 571.6284 BOND = 191.5848 ANGLE = 1148.1159 DIHED = 5467.7638 1-4 NB = 2207.4695 1-4 EEL = 1065.7908 VDWAALS = -6345.9684 EELEC = -3339.4507 EHBOND = 0.0000 RESTRAINT = 176.3227 EAMBER (non-restraint) = 395.3057 ------------------------------------------------------------------------------ NSTEP = 8150 TIME(PS) = 8.150 TEMP(K) = 29.05 PRESS = 0.0 Etot = 1466.4060 EKtot = 851.1812 EPtot = 615.2248 BOND = 191.0374 ANGLE = 1151.5604 DIHED = 5466.3524 1-4 NB = 2207.7329 1-4 EEL = 1069.3262 VDWAALS = -6334.9366 EELEC = -3342.1570 EHBOND = 0.0000 RESTRAINT = 206.3091 EAMBER (non-restraint) = 408.9157 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 8.200 TEMP(K) = 27.95 PRESS = 0.0 Etot = 1467.0947 EKtot = 818.9432 EPtot = 648.1515 BOND = 187.5550 ANGLE = 1145.3731 DIHED = 5465.5745 1-4 NB = 2211.3759 1-4 EEL = 1070.0480 VDWAALS = -6331.3302 EELEC = -3344.2064 EHBOND = 0.0000 RESTRAINT = 243.7616 EAMBER (non-restraint) = 404.3899 ------------------------------------------------------------------------------ NSTEP = 8250 TIME(PS) = 8.250 TEMP(K) = 26.43 PRESS = 0.0 Etot = 1468.4393 EKtot = 774.2938 EPtot = 694.1455 BOND = 193.1243 ANGLE = 1155.4743 DIHED = 5470.4950 1-4 NB = 2199.8741 1-4 EEL = 1067.4371 VDWAALS = -6336.4570 EELEC = -3341.8802 EHBOND = 0.0000 RESTRAINT = 286.0780 EAMBER (non-restraint) = 408.0675 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 8.300 TEMP(K) = 24.96 PRESS = 0.0 Etot = 1470.5545 EKtot = 731.2072 EPtot = 739.3473 BOND = 196.3761 ANGLE = 1163.1223 DIHED = 5475.2297 1-4 NB = 2194.3342 1-4 EEL = 1070.1775 VDWAALS = -6352.0875 EELEC = -3338.2183 EHBOND = 0.0000 RESTRAINT = 330.4132 EAMBER (non-restraint) = 408.9340 ------------------------------------------------------------------------------ NSTEP = 8350 TIME(PS) = 8.350 TEMP(K) = 23.65 PRESS = 0.0 Etot = 1473.3066 EKtot = 692.7987 EPtot = 780.5080 BOND = 191.1351 ANGLE = 1162.8747 DIHED = 5476.6609 1-4 NB = 2199.5711 1-4 EEL = 1068.1139 VDWAALS = -6357.5135 EELEC = -3334.2259 EHBOND = 0.0000 RESTRAINT = 373.8919 EAMBER (non-restraint) = 406.6161 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 8.400 TEMP(K) = 22.42 PRESS = 0.0 Etot = 1476.7617 EKtot = 656.8398 EPtot = 819.9220 BOND = 189.4066 ANGLE = 1160.0411 DIHED = 5474.4786 1-4 NB = 2196.4833 1-4 EEL = 1067.3879 VDWAALS = -6351.0001 EELEC = -3330.5936 EHBOND = 0.0000 RESTRAINT = 413.7182 EAMBER (non-restraint) = 406.2038 ------------------------------------------------------------------------------ NSTEP = 8450 TIME(PS) = 8.450 TEMP(K) = 21.47 PRESS = 0.0 Etot = 1480.6883 EKtot = 629.0159 EPtot = 851.6724 BOND = 190.5681 ANGLE = 1160.4304 DIHED = 5461.4073 1-4 NB = 2197.8619 1-4 EEL = 1066.5437 VDWAALS = -6334.6011 EELEC = -3337.8570 EHBOND = 0.0000 RESTRAINT = 447.3190 EAMBER (non-restraint) = 404.3534 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 8.500 TEMP(K) = 20.70 PRESS = 0.0 Etot = 1485.0339 EKtot = 606.5725 EPtot = 878.4614 BOND = 196.0974 ANGLE = 1171.7614 DIHED = 5462.9224 1-4 NB = 2189.3359 1-4 EEL = 1063.1925 VDWAALS = -6343.1997 EELEC = -3334.1383 EHBOND = 0.0000 RESTRAINT = 472.4897 EAMBER (non-restraint) = 405.9717 ------------------------------------------------------------------------------ NSTEP = 8550 TIME(PS) = 8.550 TEMP(K) = 20.26 PRESS = 0.0 Etot = 1489.7620 EKtot = 593.4364 EPtot = 896.3256 BOND = 195.4446 ANGLE = 1166.6915 DIHED = 5458.1554 1-4 NB = 2197.8575 1-4 EEL = 1063.9384 VDWAALS = -6342.3372 EELEC = -3330.9666 EHBOND = 0.0000 RESTRAINT = 487.5420 EAMBER (non-restraint) = 408.7836 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 8.600 TEMP(K) = 20.04 PRESS = 0.0 Etot = 1494.5652 EKtot = 587.0594 EPtot = 907.5058 BOND = 193.9630 ANGLE = 1168.6991 DIHED = 5458.6993 1-4 NB = 2199.6809 1-4 EEL = 1063.3972 VDWAALS = -6348.5964 EELEC = -3319.7674 EHBOND = 0.0000 RESTRAINT = 491.4300 EAMBER (non-restraint) = 416.0757 ------------------------------------------------------------------------------ NSTEP = 8650 TIME(PS) = 8.650 TEMP(K) = 20.22 PRESS = 0.0 Etot = 1499.4054 EKtot = 592.4062 EPtot = 906.9992 BOND = 201.3215 ANGLE = 1179.6158 DIHED = 5465.7957 1-4 NB = 2178.7021 1-4 EEL = 1062.0734 VDWAALS = -6347.7147 EELEC = -3316.6074 EHBOND = 0.0000 RESTRAINT = 483.8128 EAMBER (non-restraint) = 423.1863 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 8.700 TEMP(K) = 20.56 PRESS = 0.0 Etot = 1504.1665 EKtot = 602.3563 EPtot = 901.8102 BOND = 195.2356 ANGLE = 1163.8713 DIHED = 5472.5894 1-4 NB = 2196.7656 1-4 EEL = 1067.1938 VDWAALS = -6335.4421 EELEC = -3323.4825 EHBOND = 0.0000 RESTRAINT = 465.0791 EAMBER (non-restraint) = 436.7311 ------------------------------------------------------------------------------ NSTEP = 8750 TIME(PS) = 8.750 TEMP(K) = 21.67 PRESS = 0.0 Etot = 1508.5431 EKtot = 634.7585 EPtot = 873.7846 BOND = 189.4161 ANGLE = 1166.5125 DIHED = 5461.9208 1-4 NB = 2203.7163 1-4 EEL = 1066.7773 VDWAALS = -6330.5246 EELEC = -3320.3823 EHBOND = 0.0000 RESTRAINT = 436.3484 EAMBER (non-restraint) = 437.4361 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 8.800 TEMP(K) = 22.99 PRESS = 0.0 Etot = 1512.2807 EKtot = 673.6117 EPtot = 838.6690 BOND = 195.4821 ANGLE = 1183.3375 DIHED = 5458.7716 1-4 NB = 2194.6570 1-4 EEL = 1067.5144 VDWAALS = -6338.1994 EELEC = -3322.3449 EHBOND = 0.0000 RESTRAINT = 399.4507 EAMBER (non-restraint) = 439.2183 ------------------------------------------------------------------------------ NSTEP = 8850 TIME(PS) = 8.850 TEMP(K) = 25.16 PRESS = 0.0 Etot = 1515.1755 EKtot = 737.0912 EPtot = 778.0844 BOND = 192.3337 ANGLE = 1170.6414 DIHED = 5454.9703 1-4 NB = 2201.1365 1-4 EEL = 1065.6106 VDWAALS = -6332.5911 EELEC = -3330.8260 EHBOND = 0.0000 RESTRAINT = 356.8089 EAMBER (non-restraint) = 421.2755 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 8.900 TEMP(K) = 26.62 PRESS = 0.0 Etot = 1517.1589 EKtot = 779.9191 EPtot = 737.2398 BOND = 194.6104 ANGLE = 1157.2242 DIHED = 5468.5794 1-4 NB = 2199.8318 1-4 EEL = 1066.8439 VDWAALS = -6319.0998 EELEC = -3341.9937 EHBOND = 0.0000 RESTRAINT = 311.2436 EAMBER (non-restraint) = 425.9962 ------------------------------------------------------------------------------ NSTEP = 8950 TIME(PS) = 8.950 TEMP(K) = 28.25 PRESS = 0.0 Etot = 1518.4506 EKtot = 827.7375 EPtot = 690.7131 BOND = 195.5789 ANGLE = 1157.8073 DIHED = 5469.6664 1-4 NB = 2211.1662 1-4 EEL = 1068.1527 VDWAALS = -6331.3649 EELEC = -3346.0544 EHBOND = 0.0000 RESTRAINT = 265.7610 EAMBER (non-restraint) = 424.9522 ------------------------------------------------------------------------------ KE Trans = 1.2972 KE Rot = 1.2127 C.O.M. Vel = 0.005876 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 9000 TIME(PS) = 9.000 TEMP(K) = 29.88 PRESS = 0.0 Etot = 1518.8612 EKtot = 875.5483 EPtot = 643.3129 BOND = 198.4785 ANGLE = 1174.2208 DIHED = 5465.3408 1-4 NB = 2199.9620 1-4 EEL = 1064.6870 VDWAALS = -6338.8169 EELEC = -3343.9865 EHBOND = 0.0000 RESTRAINT = 223.4273 EAMBER (non-restraint) = 419.8856 ------------------------------------------------------------------------------ NSTEP = 9050 TIME(PS) = 9.050 TEMP(K) = 31.30 PRESS = 0.0 Etot = 1516.1009 EKtot = 916.9612 EPtot = 599.1397 BOND = 187.6820 ANGLE = 1152.9166 DIHED = 5482.0856 1-4 NB = 2213.3729 1-4 EEL = 1073.0659 VDWAALS = -6339.1080 EELEC = -3358.1257 EHBOND = 0.0000 RESTRAINT = 187.2505 EAMBER (non-restraint) = 411.8892 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 9.100 TEMP(K) = 31.81 PRESS = 0.0 Etot = 1515.2649 EKtot = 932.0987 EPtot = 583.1662 BOND = 194.3672 ANGLE = 1168.6387 DIHED = 5484.2373 1-4 NB = 2199.2803 1-4 EEL = 1064.1801 VDWAALS = -6335.5635 EELEC = -3351.5677 EHBOND = 0.0000 RESTRAINT = 159.5939 EAMBER (non-restraint) = 423.5724 ------------------------------------------------------------------------------ NSTEP = 9150 TIME(PS) = 9.150 TEMP(K) = 32.42 PRESS = 0.0 Etot = 1514.2697 EKtot = 949.7507 EPtot = 564.5189 BOND = 197.1780 ANGLE = 1172.3587 DIHED = 5479.2920 1-4 NB = 2191.0590 1-4 EEL = 1067.4962 VDWAALS = -6340.8966 EELEC = -3344.3708 EHBOND = 0.0000 RESTRAINT = 142.4024 EAMBER (non-restraint) = 422.1166 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 9.200 TEMP(K) = 32.50 PRESS = 0.0 Etot = 1513.0948 EKtot = 952.1448 EPtot = 560.9500 BOND = 200.0498 ANGLE = 1168.8388 DIHED = 5486.1048 1-4 NB = 2187.3980 1-4 EEL = 1069.8474 VDWAALS = -6348.6147 EELEC = -3339.4002 EHBOND = 0.0000 RESTRAINT = 136.7261 EAMBER (non-restraint) = 424.2239 ------------------------------------------------------------------------------ NSTEP = 9250 TIME(PS) = 9.250 TEMP(K) = 32.39 PRESS = 0.0 Etot = 1511.9016 EKtot = 948.9686 EPtot = 562.9330 BOND = 191.1567 ANGLE = 1161.2378 DIHED = 5484.0006 1-4 NB = 2204.3155 1-4 EEL = 1070.8429 VDWAALS = -6351.7735 EELEC = -3339.2868 EHBOND = 0.0000 RESTRAINT = 142.4398 EAMBER (non-restraint) = 420.4932 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 9.300 TEMP(K) = 31.60 PRESS = 0.0 Etot = 1510.9275 EKtot = 925.9288 EPtot = 584.9987 BOND = 194.1761 ANGLE = 1173.3621 DIHED = 5485.5331 1-4 NB = 2204.8169 1-4 EEL = 1074.7866 VDWAALS = -6359.7459 EELEC = -3346.4395 EHBOND = 0.0000 RESTRAINT = 158.5093 EAMBER (non-restraint) = 426.4894 ------------------------------------------------------------------------------ NSTEP = 9350 TIME(PS) = 9.350 TEMP(K) = 30.59 PRESS = 0.0 Etot = 1510.3789 EKtot = 896.2957 EPtot = 614.0832 BOND = 199.0542 ANGLE = 1176.2544 DIHED = 5487.0748 1-4 NB = 2196.4582 1-4 EEL = 1072.5503 VDWAALS = -6349.2466 EELEC = -3351.2523 EHBOND = 0.0000 RESTRAINT = 183.1902 EAMBER (non-restraint) = 430.8930 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 9.400 TEMP(K) = 29.10 PRESS = 0.0 Etot = 1510.4433 EKtot = 852.6540 EPtot = 657.7893 BOND = 197.9201 ANGLE = 1188.8332 DIHED = 5491.2168 1-4 NB = 2199.0721 1-4 EEL = 1065.2868 VDWAALS = -6355.2420 EELEC = -3343.7981 EHBOND = 0.0000 RESTRAINT = 214.5006 EAMBER (non-restraint) = 443.2888 ------------------------------------------------------------------------------ NSTEP = 9450 TIME(PS) = 9.450 TEMP(K) = 28.62 PRESS = 0.0 Etot = 1511.0254 EKtot = 838.6368 EPtot = 672.3886 BOND = 189.6402 ANGLE = 1163.5768 DIHED = 5492.8862 1-4 NB = 2217.7195 1-4 EEL = 1071.6149 VDWAALS = -6367.5241 EELEC = -3346.0747 EHBOND = 0.0000 RESTRAINT = 250.5500 EAMBER (non-restraint) = 421.8387 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 9.500 TEMP(K) = 27.74 PRESS = 0.0 Etot = 1511.7801 EKtot = 812.6471 EPtot = 699.1330 BOND = 200.6249 ANGLE = 1181.0729 DIHED = 5505.5518 1-4 NB = 2187.6947 1-4 EEL = 1064.5207 VDWAALS = -6382.9388 EELEC = -3346.4833 EHBOND = 0.0000 RESTRAINT = 289.0901 EAMBER (non-restraint) = 410.0429 ------------------------------------------------------------------------------ NSTEP = 9550 TIME(PS) = 9.550 TEMP(K) = 26.48 PRESS = 0.0 Etot = 1513.1993 EKtot = 775.6919 EPtot = 737.5075 BOND = 201.2321 ANGLE = 1179.3388 DIHED = 5495.2036 1-4 NB = 2195.7532 1-4 EEL = 1068.2256 VDWAALS = -6378.1953 EELEC = -3350.7685 EHBOND = 0.0000 RESTRAINT = 326.7180 EAMBER (non-restraint) = 410.7895 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 9.600 TEMP(K) = 25.38 PRESS = 0.0 Etot = 1515.2171 EKtot = 743.6932 EPtot = 771.5239 BOND = 202.4519 ANGLE = 1186.7911 DIHED = 5499.2742 1-4 NB = 2191.1245 1-4 EEL = 1065.5150 VDWAALS = -6386.2573 EELEC = -3346.9928 EHBOND = 0.0000 RESTRAINT = 359.6173 EAMBER (non-restraint) = 411.9066 ------------------------------------------------------------------------------ NSTEP = 9650 TIME(PS) = 9.650 TEMP(K) = 24.72 PRESS = 0.0 Etot = 1517.5556 EKtot = 724.1955 EPtot = 793.3601 BOND = 198.8989 ANGLE = 1175.0700 DIHED = 5510.4969 1-4 NB = 2187.8051 1-4 EEL = 1069.3399 VDWAALS = -6381.7544 EELEC = -3352.9919 EHBOND = 0.0000 RESTRAINT = 386.4957 EAMBER (non-restraint) = 406.8645 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 9.700 TEMP(K) = 23.58 PRESS = 0.0 Etot = 1520.4574 EKtot = 690.7975 EPtot = 829.6599 BOND = 198.7520 ANGLE = 1174.5010 DIHED = 5512.1605 1-4 NB = 2200.3562 1-4 EEL = 1072.0918 VDWAALS = -6377.1831 EELEC = -3358.5184 EHBOND = 0.0000 RESTRAINT = 407.4999 EAMBER (non-restraint) = 422.1600 ------------------------------------------------------------------------------ NSTEP = 9750 TIME(PS) = 9.750 TEMP(K) = 23.40 PRESS = 0.0 Etot = 1523.6717 EKtot = 685.5793 EPtot = 838.0924 BOND = 203.3928 ANGLE = 1190.0009 DIHED = 5503.9627 1-4 NB = 2191.6874 1-4 EEL = 1070.3257 VDWAALS = -6389.4202 EELEC = -3353.9505 EHBOND = 0.0000 RESTRAINT = 422.0937 EAMBER (non-restraint) = 415.9987 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) = 23.54 PRESS = 0.0 Etot = 1526.8370 EKtot = 689.6138 EPtot = 837.2232 BOND = 196.1933 ANGLE = 1174.0216 DIHED = 5491.4914 1-4 NB = 2213.9289 1-4 EEL = 1070.6584 VDWAALS = -6386.1493 EELEC = -3352.3898 EHBOND = 0.0000 RESTRAINT = 429.4687 EAMBER (non-restraint) = 407.7545 ------------------------------------------------------------------------------ NSTEP = 9850 TIME(PS) = 9.850 TEMP(K) = 23.31 PRESS = 0.0 Etot = 1530.0676 EKtot = 683.0737 EPtot = 846.9939 BOND = 194.5331 ANGLE = 1173.2172 DIHED = 5498.8779 1-4 NB = 2214.3368 1-4 EEL = 1071.0218 VDWAALS = -6388.3577 EELEC = -3345.7981 EHBOND = 0.0000 RESTRAINT = 429.1628 EAMBER (non-restraint) = 417.8311 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 9.900 TEMP(K) = 24.34 PRESS = 0.0 Etot = 1533.0889 EKtot = 713.0159 EPtot = 820.0730 BOND = 199.8100 ANGLE = 1186.3015 DIHED = 5508.4286 1-4 NB = 2192.1308 1-4 EEL = 1070.9297 VDWAALS = -6405.4148 EELEC = -3353.3444 EHBOND = 0.0000 RESTRAINT = 421.2316 EAMBER (non-restraint) = 398.8414 ------------------------------------------------------------------------------