------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 06/06/2008 at 10:32:42 [-O]verwriting output File Assignments: | MDIN: dgbeq.in | MDOUT: dgbeq.out |INPCRD: dgbmin.rst | PARM: dimer.top |RESTRT: dgbeq.rst | REFC: dgbmin.rst | MDVEL: dgbeq.mdvel | MDEN: mden | MDCRD: dgbeq.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: gbeq-10 angstrom cut off &cntrl imin = 0, ntb = 0, igb = 1, ntpr = 10, ntwx = 10, ntt = 3, gamma_ln = 1.0, tempi = 300.0, temp0 = 300.0 nstlim = 50000, dt = 0.001, cut = 10.0 / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: SGIFFT | New format PARM file being parsed. | Version = 1.000 Date = 06/02/08 Time = 14:16:15 NATOM = 180 NTYPES = 7 NBONH = 96 MBONA = 90 NTHETH = 234 MTHETA = 126 NPHIH = 426 MPHIA = 305 NHPARM = 0 NPARM = 0 NNB = 1092 NRES = 1 NBONA = 90 NTHETA = 126 NPHIA = 305 NUMBND = 8 NUMANG = 18 NPTRA = 22 NATYP = 7 NPHB = 0 IFBOX = 0 NMXRS = 180 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 4609 | Hollerith 1083 | Integer 30058 | Max Pairs 1 | Max Rstack 1 | Max Istack 1 | Total 157 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- MOL 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 = 10, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 10, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, igb = 1, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, 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 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 50000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- MOL 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) = 284.18 PRESS = 0.0 Etot = 296.4079 EKtot = 150.7806 EPtot = 145.6272 BOND = 6.9584 ANGLE = 20.4301 DIHED = 109.1488 1-4 NB = 50.1139 1-4 EEL = 0.0000 VDWAALS = -41.0240 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 110.23 PRESS = 0.0 Etot = 299.4330 EKtot = 58.4870 EPtot = 240.9460 BOND = 50.0411 ANGLE = 58.6892 DIHED = 116.0586 1-4 NB = 54.6671 1-4 EEL = 0.0000 VDWAALS = -38.5100 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 0.020 TEMP(K) = 133.71 PRESS = 0.0 Etot = 300.0353 EKtot = 70.9414 EPtot = 229.0939 BOND = 40.6600 ANGLE = 59.0144 DIHED = 115.4145 1-4 NB = 52.4059 1-4 EEL = 0.0000 VDWAALS = -38.4008 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 0.030 TEMP(K) = 148.24 PRESS = 0.0 Etot = 300.9261 EKtot = 78.6522 EPtot = 222.2739 BOND = 30.5833 ANGLE = 65.0814 DIHED = 115.9567 1-4 NB = 50.2253 1-4 EEL = 0.0000 VDWAALS = -39.5727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 0.040 TEMP(K) = 167.57 PRESS = 0.0 Etot = 304.3820 EKtot = 88.9109 EPtot = 215.4711 BOND = 22.4690 ANGLE = 63.5636 DIHED = 115.2006 1-4 NB = 50.7002 1-4 EEL = 0.0000 VDWAALS = -36.4623 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50 TIME(PS) = 0.050 TEMP(K) = 151.10 PRESS = 0.0 Etot = 305.6432 EKtot = 80.1711 EPtot = 225.4720 BOND = 31.8379 ANGLE = 67.7867 DIHED = 115.0734 1-4 NB = 50.3594 1-4 EEL = 0.0000 VDWAALS = -39.5853 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60 TIME(PS) = 0.060 TEMP(K) = 126.20 PRESS = 0.0 Etot = 307.4955 EKtot = 66.9588 EPtot = 240.5367 BOND = 46.8184 ANGLE = 59.6881 DIHED = 120.1754 1-4 NB = 53.3139 1-4 EEL = 0.0000 VDWAALS = -39.4590 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70 TIME(PS) = 0.070 TEMP(K) = 143.36 PRESS = 0.0 Etot = 308.3536 EKtot = 76.0654 EPtot = 232.2882 BOND = 40.3369 ANGLE = 55.7440 DIHED = 118.0359 1-4 NB = 53.2219 1-4 EEL = 0.0000 VDWAALS = -35.0505 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80 TIME(PS) = 0.080 TEMP(K) = 161.21 PRESS = 0.0 Etot = 307.4364 EKtot = 85.5346 EPtot = 221.9018 BOND = 32.5279 ANGLE = 56.4831 DIHED = 119.8156 1-4 NB = 52.8932 1-4 EEL = 0.0000 VDWAALS = -39.8180 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90 TIME(PS) = 0.090 TEMP(K) = 159.80 PRESS = 0.0 Etot = 307.1196 EKtot = 84.7842 EPtot = 222.3354 BOND = 35.3115 ANGLE = 56.4015 DIHED = 118.9779 1-4 NB = 51.1624 1-4 EEL = 0.0000 VDWAALS = -39.5179 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 139.40 PRESS = 0.0 Etot = 309.4079 EKtot = 73.9651 EPtot = 235.4428 BOND = 41.7907 ANGLE = 60.7706 DIHED = 119.1471 1-4 NB = 51.8756 1-4 EEL = 0.0000 VDWAALS = -38.1413 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 110 TIME(PS) = 0.110 TEMP(K) = 153.25 PRESS = 0.0 Etot = 310.7878 EKtot = 81.3106 EPtot = 229.4772 BOND = 41.0406 ANGLE = 59.5530 DIHED = 117.9740 1-4 NB = 50.7517 1-4 EEL = 0.0000 VDWAALS = -39.8422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 120 TIME(PS) = 0.120 TEMP(K) = 136.62 PRESS = 0.0 Etot = 311.5813 EKtot = 72.4902 EPtot = 239.0911 BOND = 40.6392 ANGLE = 63.7096 DIHED = 117.5972 1-4 NB = 54.8765 1-4 EEL = 0.0000 VDWAALS = -37.7314 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 130 TIME(PS) = 0.130 TEMP(K) = 148.67 PRESS = 0.0 Etot = 313.3228 EKtot = 78.8822 EPtot = 234.4406 BOND = 40.6180 ANGLE = 63.4537 DIHED = 118.1359 1-4 NB = 51.0440 1-4 EEL = 0.0000 VDWAALS = -38.8111 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 140 TIME(PS) = 0.140 TEMP(K) = 150.82 PRESS = 0.0 Etot = 314.9394 EKtot = 80.0201 EPtot = 234.9193 BOND = 40.6999 ANGLE = 64.8148 DIHED = 116.2904 1-4 NB = 50.4981 1-4 EEL = 0.0000 VDWAALS = -37.3839 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 150 TIME(PS) = 0.150 TEMP(K) = 149.57 PRESS = 0.0 Etot = 314.9477 EKtot = 79.3597 EPtot = 235.5880 BOND = 40.2346 ANGLE = 67.4888 DIHED = 117.8186 1-4 NB = 50.6777 1-4 EEL = 0.0000 VDWAALS = -40.6318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 160 TIME(PS) = 0.160 TEMP(K) = 151.51 PRESS = 0.0 Etot = 317.0529 EKtot = 80.3873 EPtot = 236.6656 BOND = 41.8086 ANGLE = 64.5352 DIHED = 118.4947 1-4 NB = 50.5995 1-4 EEL = 0.0000 VDWAALS = -38.7725 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 170 TIME(PS) = 0.170 TEMP(K) = 150.80 PRESS = 0.0 Etot = 319.5922 EKtot = 80.0105 EPtot = 239.5817 BOND = 45.4834 ANGLE = 66.1804 DIHED = 118.9703 1-4 NB = 49.5285 1-4 EEL = 0.0000 VDWAALS = -40.5808 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 180 TIME(PS) = 0.180 TEMP(K) = 156.98 PRESS = 0.0 Etot = 321.0954 EKtot = 83.2915 EPtot = 237.8039 BOND = 48.6681 ANGLE = 62.0402 DIHED = 117.9081 1-4 NB = 49.3703 1-4 EEL = 0.0000 VDWAALS = -40.1828 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 190 TIME(PS) = 0.190 TEMP(K) = 173.56 PRESS = 0.0 Etot = 321.3633 EKtot = 92.0887 EPtot = 229.2747 BOND = 40.7286 ANGLE = 64.2464 DIHED = 114.4395 1-4 NB = 50.3393 1-4 EEL = 0.0000 VDWAALS = -40.4792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 178.47 PRESS = 0.0 Etot = 323.4472 EKtot = 94.6940 EPtot = 228.7531 BOND = 35.9101 ANGLE = 60.9808 DIHED = 116.1454 1-4 NB = 54.6230 1-4 EEL = 0.0000 VDWAALS = -38.9062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 210 TIME(PS) = 0.210 TEMP(K) = 177.52 PRESS = 0.0 Etot = 323.7354 EKtot = 94.1880 EPtot = 229.5474 BOND = 34.5766 ANGLE = 58.8323 DIHED = 116.8514 1-4 NB = 58.0046 1-4 EEL = 0.0000 VDWAALS = -38.7176 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 220 TIME(PS) = 0.220 TEMP(K) = 177.05 PRESS = 0.0 Etot = 325.5221 EKtot = 93.9400 EPtot = 231.5821 BOND = 40.6516 ANGLE = 61.5891 DIHED = 115.2695 1-4 NB = 52.9730 1-4 EEL = 0.0000 VDWAALS = -38.9012 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 230 TIME(PS) = 0.230 TEMP(K) = 171.88 PRESS = 0.0 Etot = 328.3320 EKtot = 91.1978 EPtot = 237.1343 BOND = 47.3456 ANGLE = 59.9230 DIHED = 115.5613 1-4 NB = 50.9110 1-4 EEL = 0.0000 VDWAALS = -36.6067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 240 TIME(PS) = 0.240 TEMP(K) = 163.45 PRESS = 0.0 Etot = 329.2803 EKtot = 86.7214 EPtot = 242.5589 BOND = 46.8104 ANGLE = 67.6682 DIHED = 115.3086 1-4 NB = 52.1074 1-4 EEL = 0.0000 VDWAALS = -39.3357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 250 TIME(PS) = 0.250 TEMP(K) = 173.98 PRESS = 0.0 Etot = 330.7323 EKtot = 92.3126 EPtot = 238.4197 BOND = 32.3421 ANGLE = 70.4387 DIHED = 114.6937 1-4 NB = 55.5308 1-4 EEL = 0.0000 VDWAALS = -34.5855 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 260 TIME(PS) = 0.260 TEMP(K) = 186.93 PRESS = 0.0 Etot = 333.2659 EKtot = 99.1839 EPtot = 234.0820 BOND = 35.8500 ANGLE = 66.7948 DIHED = 114.2625 1-4 NB = 54.7323 1-4 EEL = 0.0000 VDWAALS = -37.5576 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 270 TIME(PS) = 0.270 TEMP(K) = 164.39 PRESS = 0.0 Etot = 333.0879 EKtot = 87.2216 EPtot = 245.8663 BOND = 44.3441 ANGLE = 66.5219 DIHED = 116.9063 1-4 NB = 52.2306 1-4 EEL = 0.0000 VDWAALS = -34.1367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 280 TIME(PS) = 0.280 TEMP(K) = 156.71 PRESS = 0.0 Etot = 333.6626 EKtot = 83.1483 EPtot = 250.5143 BOND = 49.9515 ANGLE = 71.2229 DIHED = 115.3197 1-4 NB = 51.6327 1-4 EEL = 0.0000 VDWAALS = -37.6126 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 290 TIME(PS) = 0.290 TEMP(K) = 174.82 PRESS = 0.0 Etot = 337.9660 EKtot = 92.7571 EPtot = 245.2089 BOND = 39.1707 ANGLE = 69.7420 DIHED = 115.7574 1-4 NB = 53.9113 1-4 EEL = 0.0000 VDWAALS = -33.3725 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 177.02 PRESS = 0.0 Etot = 339.3626 EKtot = 93.9229 EPtot = 245.4396 BOND = 40.1806 ANGLE = 73.9075 DIHED = 115.7033 1-4 NB = 52.4409 1-4 EEL = 0.0000 VDWAALS = -36.7927 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 310 TIME(PS) = 0.310 TEMP(K) = 190.42 PRESS = 0.0 Etot = 337.6376 EKtot = 101.0321 EPtot = 236.6055 BOND = 47.2618 ANGLE = 66.8714 DIHED = 115.3235 1-4 NB = 48.3895 1-4 EEL = 0.0000 VDWAALS = -41.2407 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 320 TIME(PS) = 0.320 TEMP(K) = 184.02 PRESS = 0.0 Etot = 337.0694 EKtot = 97.6359 EPtot = 239.4335 BOND = 47.8060 ANGLE = 63.4772 DIHED = 114.5024 1-4 NB = 49.9210 1-4 EEL = 0.0000 VDWAALS = -36.2730 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 330 TIME(PS) = 0.330 TEMP(K) = 186.11 PRESS = 0.0 Etot = 337.5616 EKtot = 98.7446 EPtot = 238.8170 BOND = 39.6203 ANGLE = 68.7319 DIHED = 115.3228 1-4 NB = 53.6565 1-4 EEL = 0.0000 VDWAALS = -38.5145 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 340 TIME(PS) = 0.340 TEMP(K) = 171.38 PRESS = 0.0 Etot = 340.1236 EKtot = 90.9317 EPtot = 249.1919 BOND = 37.3097 ANGLE = 71.6052 DIHED = 116.2416 1-4 NB = 57.5154 1-4 EEL = 0.0000 VDWAALS = -33.4801 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 350 TIME(PS) = 0.350 TEMP(K) = 182.07 PRESS = 0.0 Etot = 341.9668 EKtot = 96.6006 EPtot = 245.3662 BOND = 42.6355 ANGLE = 67.2989 DIHED = 116.3667 1-4 NB = 55.5220 1-4 EEL = 0.0000 VDWAALS = -36.4569 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 360 TIME(PS) = 0.360 TEMP(K) = 199.75 PRESS = 0.0 Etot = 344.0978 EKtot = 105.9858 EPtot = 238.1120 BOND = 43.5778 ANGLE = 62.3462 DIHED = 116.1376 1-4 NB = 51.7235 1-4 EEL = 0.0000 VDWAALS = -35.6731 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 370 TIME(PS) = 0.370 TEMP(K) = 208.19 PRESS = 0.0 Etot = 347.4049 EKtot = 110.4627 EPtot = 236.9422 BOND = 38.8520 ANGLE = 67.9888 DIHED = 117.8719 1-4 NB = 50.0700 1-4 EEL = 0.0000 VDWAALS = -37.8405 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 380 TIME(PS) = 0.380 TEMP(K) = 185.33 PRESS = 0.0 Etot = 348.9357 EKtot = 98.3337 EPtot = 250.6020 BOND = 41.8677 ANGLE = 79.6361 DIHED = 116.6684 1-4 NB = 50.7771 1-4 EEL = 0.0000 VDWAALS = -38.3473 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 390 TIME(PS) = 0.390 TEMP(K) = 175.74 PRESS = 0.0 Etot = 351.2989 EKtot = 93.2433 EPtot = 258.0556 BOND = 46.4451 ANGLE = 75.9583 DIHED = 117.5189 1-4 NB = 52.1364 1-4 EEL = 0.0000 VDWAALS = -34.0031 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 200.99 PRESS = 0.0 Etot = 351.8414 EKtot = 106.6435 EPtot = 245.1979 BOND = 43.6349 ANGLE = 68.6266 DIHED = 119.3086 1-4 NB = 51.8929 1-4 EEL = 0.0000 VDWAALS = -38.2652 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 410 TIME(PS) = 0.410 TEMP(K) = 210.90 PRESS = 0.0 Etot = 355.4356 EKtot = 111.8970 EPtot = 243.5386 BOND = 41.0335 ANGLE = 67.0264 DIHED = 117.4097 1-4 NB = 52.3926 1-4 EEL = 0.0000 VDWAALS = -34.3236 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 420 TIME(PS) = 0.420 TEMP(K) = 207.79 PRESS = 0.0 Etot = 357.7296 EKtot = 110.2488 EPtot = 247.4808 BOND = 46.4408 ANGLE = 70.2010 DIHED = 118.0380 1-4 NB = 50.6480 1-4 EEL = 0.0000 VDWAALS = -37.8469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 430 TIME(PS) = 0.430 TEMP(K) = 179.88 PRESS = 0.0 Etot = 359.8779 EKtot = 95.4389 EPtot = 264.4391 BOND = 52.2488 ANGLE = 80.5461 DIHED = 117.1303 1-4 NB = 50.6927 1-4 EEL = 0.0000 VDWAALS = -36.1788 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 440 TIME(PS) = 0.440 TEMP(K) = 188.17 PRESS = 0.0 Etot = 360.4681 EKtot = 99.8399 EPtot = 260.6282 BOND = 53.1841 ANGLE = 75.5603 DIHED = 117.3167 1-4 NB = 52.8569 1-4 EEL = 0.0000 VDWAALS = -38.2898 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 450 TIME(PS) = 0.450 TEMP(K) = 218.00 PRESS = 0.0 Etot = 361.9638 EKtot = 115.6671 EPtot = 246.2967 BOND = 43.9120 ANGLE = 68.9111 DIHED = 115.6039 1-4 NB = 52.4554 1-4 EEL = 0.0000 VDWAALS = -34.5858 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 460 TIME(PS) = 0.460 TEMP(K) = 215.62 PRESS = 0.0 Etot = 363.0597 EKtot = 114.4019 EPtot = 248.6578 BOND = 40.0127 ANGLE = 77.9614 DIHED = 114.8328 1-4 NB = 51.6996 1-4 EEL = 0.0000 VDWAALS = -35.8488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 470 TIME(PS) = 0.470 TEMP(K) = 207.96 PRESS = 0.0 Etot = 362.1132 EKtot = 110.3409 EPtot = 251.7723 BOND = 47.7912 ANGLE = 73.6231 DIHED = 112.9033 1-4 NB = 53.7477 1-4 EEL = 0.0000 VDWAALS = -36.2930 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 480 TIME(PS) = 0.480 TEMP(K) = 197.31 PRESS = 0.0 Etot = 363.3657 EKtot = 104.6876 EPtot = 258.6781 BOND = 46.8592 ANGLE = 78.3551 DIHED = 116.4122 1-4 NB = 53.8755 1-4 EEL = 0.0000 VDWAALS = -36.8238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 490 TIME(PS) = 0.490 TEMP(K) = 200.49 PRESS = 0.0 Etot = 362.2321 EKtot = 106.3771 EPtot = 255.8550 BOND = 50.6096 ANGLE = 74.4761 DIHED = 114.6960 1-4 NB = 52.6203 1-4 EEL = 0.0000 VDWAALS = -36.5470 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 200.61 PRESS = 0.0 Etot = 360.0489 EKtot = 106.4374 EPtot = 253.6114 BOND = 46.2887 ANGLE = 75.9812 DIHED = 115.1441 1-4 NB = 52.9368 1-4 EEL = 0.0000 VDWAALS = -36.7393 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 510 TIME(PS) = 0.510 TEMP(K) = 206.37 PRESS = 0.0 Etot = 361.6091 EKtot = 109.4944 EPtot = 252.1146 BOND = 49.6674 ANGLE = 67.6834 DIHED = 119.1396 1-4 NB = 50.5739 1-4 EEL = 0.0000 VDWAALS = -34.9496 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 520 TIME(PS) = 0.520 TEMP(K) = 211.92 PRESS = 0.0 Etot = 363.6238 EKtot = 112.4379 EPtot = 251.1859 BOND = 48.1799 ANGLE = 70.1790 DIHED = 116.9025 1-4 NB = 52.4786 1-4 EEL = 0.0000 VDWAALS = -36.5542 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 530 TIME(PS) = 0.530 TEMP(K) = 206.74 PRESS = 0.0 Etot = 363.3550 EKtot = 109.6945 EPtot = 253.6605 BOND = 45.3518 ANGLE = 77.3421 DIHED = 114.9066 1-4 NB = 53.0208 1-4 EEL = 0.0000 VDWAALS = -36.9608 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 540 TIME(PS) = 0.540 TEMP(K) = 217.03 PRESS = 0.0 Etot = 364.6321 EKtot = 115.1512 EPtot = 249.4809 BOND = 49.2855 ANGLE = 68.3545 DIHED = 115.1840 1-4 NB = 52.1696 1-4 EEL = 0.0000 VDWAALS = -35.5128 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 550 TIME(PS) = 0.550 TEMP(K) = 212.00 PRESS = 0.0 Etot = 366.5021 EKtot = 112.4819 EPtot = 254.0202 BOND = 48.1124 ANGLE = 69.8609 DIHED = 115.1094 1-4 NB = 54.9020 1-4 EEL = 0.0000 VDWAALS = -33.9644 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 560 TIME(PS) = 0.560 TEMP(K) = 199.41 PRESS = 0.0 Etot = 369.9688 EKtot = 105.8014 EPtot = 264.1674 BOND = 53.4631 ANGLE = 73.7059 DIHED = 115.2917 1-4 NB = 57.0446 1-4 EEL = 0.0000 VDWAALS = -35.3378 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 570 TIME(PS) = 0.570 TEMP(K) = 228.18 PRESS = 0.0 Etot = 372.4110 EKtot = 121.0686 EPtot = 251.3424 BOND = 47.2896 ANGLE = 66.9348 DIHED = 115.0320 1-4 NB = 57.6820 1-4 EEL = 0.0000 VDWAALS = -35.5961 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 580 TIME(PS) = 0.580 TEMP(K) = 215.88 PRESS = 0.0 Etot = 372.8977 EKtot = 114.5413 EPtot = 258.3564 BOND = 49.3263 ANGLE = 73.8472 DIHED = 116.4498 1-4 NB = 54.6575 1-4 EEL = 0.0000 VDWAALS = -35.9244 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 590 TIME(PS) = 0.590 TEMP(K) = 211.08 PRESS = 0.0 Etot = 371.6522 EKtot = 111.9927 EPtot = 259.6595 BOND = 53.9473 ANGLE = 67.1494 DIHED = 117.4172 1-4 NB = 55.1484 1-4 EEL = 0.0000 VDWAALS = -34.0030 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 219.53 PRESS = 0.0 Etot = 376.0193 EKtot = 116.4769 EPtot = 259.5424 BOND = 50.7794 ANGLE = 77.8920 DIHED = 115.6704 1-4 NB = 53.0266 1-4 EEL = 0.0000 VDWAALS = -37.8259 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 610 TIME(PS) = 0.610 TEMP(K) = 208.76 PRESS = 0.0 Etot = 378.1819 EKtot = 110.7624 EPtot = 267.4196 BOND = 53.0058 ANGLE = 77.4432 DIHED = 116.9189 1-4 NB = 55.2125 1-4 EEL = 0.0000 VDWAALS = -35.1610 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 620 TIME(PS) = 0.620 TEMP(K) = 211.92 PRESS = 0.0 Etot = 379.8909 EKtot = 112.4420 EPtot = 267.4490 BOND = 52.4685 ANGLE = 81.1763 DIHED = 115.5821 1-4 NB = 53.8137 1-4 EEL = 0.0000 VDWAALS = -35.5916 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 630 TIME(PS) = 0.630 TEMP(K) = 217.09 PRESS = 0.0 Etot = 379.6597 EKtot = 115.1854 EPtot = 264.4743 BOND = 51.8547 ANGLE = 77.7851 DIHED = 116.6534 1-4 NB = 50.0744 1-4 EEL = 0.0000 VDWAALS = -31.8933 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 640 TIME(PS) = 0.640 TEMP(K) = 208.63 PRESS = 0.0 Etot = 379.5562 EKtot = 110.6964 EPtot = 268.8599 BOND = 57.5766 ANGLE = 78.8382 DIHED = 114.5464 1-4 NB = 50.1327 1-4 EEL = 0.0000 VDWAALS = -32.2341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 650 TIME(PS) = 0.650 TEMP(K) = 222.42 PRESS = 0.0 Etot = 377.1345 EKtot = 118.0126 EPtot = 259.1220 BOND = 56.0731 ANGLE = 74.0405 DIHED = 115.8364 1-4 NB = 49.2012 1-4 EEL = 0.0000 VDWAALS = -36.0292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 660 TIME(PS) = 0.660 TEMP(K) = 212.26 PRESS = 0.0 Etot = 377.2605 EKtot = 112.6226 EPtot = 264.6380 BOND = 57.1513 ANGLE = 75.7777 DIHED = 115.3977 1-4 NB = 50.1101 1-4 EEL = 0.0000 VDWAALS = -33.7988 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 670 TIME(PS) = 0.670 TEMP(K) = 217.61 PRESS = 0.0 Etot = 376.7126 EKtot = 115.4607 EPtot = 261.2519 BOND = 47.6483 ANGLE = 82.0769 DIHED = 115.4256 1-4 NB = 52.2036 1-4 EEL = 0.0000 VDWAALS = -36.1025 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 680 TIME(PS) = 0.680 TEMP(K) = 239.01 PRESS = 0.0 Etot = 377.3549 EKtot = 126.8118 EPtot = 250.5431 BOND = 48.2349 ANGLE = 73.5790 DIHED = 113.0102 1-4 NB = 51.3476 1-4 EEL = 0.0000 VDWAALS = -35.6285 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 690 TIME(PS) = 0.690 TEMP(K) = 236.44 PRESS = 0.0 Etot = 378.4441 EKtot = 125.4525 EPtot = 252.9916 BOND = 57.4559 ANGLE = 70.4358 DIHED = 112.1406 1-4 NB = 50.7054 1-4 EEL = 0.0000 VDWAALS = -37.7462 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 225.21 PRESS = 0.0 Etot = 378.2205 EKtot = 119.4902 EPtot = 258.7303 BOND = 57.0748 ANGLE = 70.8170 DIHED = 114.6490 1-4 NB = 53.0713 1-4 EEL = 0.0000 VDWAALS = -36.8818 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 710 TIME(PS) = 0.710 TEMP(K) = 230.57 PRESS = 0.0 Etot = 380.3458 EKtot = 122.3370 EPtot = 258.0088 BOND = 48.1398 ANGLE = 78.3259 DIHED = 111.8449 1-4 NB = 56.6973 1-4 EEL = 0.0000 VDWAALS = -36.9991 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 720 TIME(PS) = 0.720 TEMP(K) = 229.11 PRESS = 0.0 Etot = 378.5553 EKtot = 121.5596 EPtot = 256.9957 BOND = 40.7099 ANGLE = 80.1281 DIHED = 112.1670 1-4 NB = 56.9918 1-4 EEL = 0.0000 VDWAALS = -33.0012 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 730 TIME(PS) = 0.730 TEMP(K) = 230.16 PRESS = 0.0 Etot = 380.5103 EKtot = 122.1179 EPtot = 258.3924 BOND = 46.6908 ANGLE = 77.9401 DIHED = 114.1059 1-4 NB = 54.8158 1-4 EEL = 0.0000 VDWAALS = -35.1602 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 740 TIME(PS) = 0.740 TEMP(K) = 210.87 PRESS = 0.0 Etot = 382.5955 EKtot = 111.8840 EPtot = 270.7115 BOND = 52.5720 ANGLE = 85.0716 DIHED = 112.2277 1-4 NB = 54.8162 1-4 EEL = 0.0000 VDWAALS = -33.9759 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 750 TIME(PS) = 0.750 TEMP(K) = 218.18 PRESS = 0.0 Etot = 383.1743 EKtot = 115.7630 EPtot = 267.4114 BOND = 49.2793 ANGLE = 83.7593 DIHED = 113.0513 1-4 NB = 55.8033 1-4 EEL = 0.0000 VDWAALS = -34.4819 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 760 TIME(PS) = 0.760 TEMP(K) = 233.57 PRESS = 0.0 Etot = 381.5705 EKtot = 123.9299 EPtot = 257.6406 BOND = 54.3585 ANGLE = 71.2649 DIHED = 111.8134 1-4 NB = 53.6328 1-4 EEL = 0.0000 VDWAALS = -33.4290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 770 TIME(PS) = 0.770 TEMP(K) = 212.59 PRESS = 0.0 Etot = 382.0379 EKtot = 112.7975 EPtot = 269.2404 BOND = 58.7559 ANGLE = 76.0668 DIHED = 113.1578 1-4 NB = 53.7319 1-4 EEL = 0.0000 VDWAALS = -32.4720 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 780 TIME(PS) = 0.780 TEMP(K) = 226.42 PRESS = 0.0 Etot = 381.8848 EKtot = 120.1344 EPtot = 261.7504 BOND = 57.7055 ANGLE = 71.8184 DIHED = 109.2579 1-4 NB = 54.4935 1-4 EEL = 0.0000 VDWAALS = -31.5250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 790 TIME(PS) = 0.790 TEMP(K) = 248.01 PRESS = 0.0 Etot = 383.1583 EKtot = 131.5879 EPtot = 251.5703 BOND = 51.3152 ANGLE = 70.3650 DIHED = 110.6742 1-4 NB = 52.9187 1-4 EEL = 0.0000 VDWAALS = -33.7027 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 215.95 PRESS = 0.0 Etot = 380.0493 EKtot = 114.5781 EPtot = 265.4712 BOND = 58.9606 ANGLE = 81.4286 DIHED = 110.8670 1-4 NB = 50.7700 1-4 EEL = 0.0000 VDWAALS = -36.5551 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 810 TIME(PS) = 0.810 TEMP(K) = 215.64 PRESS = 0.0 Etot = 380.7252 EKtot = 114.4117 EPtot = 266.3134 BOND = 53.2597 ANGLE = 87.4190 DIHED = 111.8810 1-4 NB = 49.1765 1-4 EEL = 0.0000 VDWAALS = -35.4227 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 820 TIME(PS) = 0.820 TEMP(K) = 222.27 PRESS = 0.0 Etot = 379.9801 EKtot = 117.9312 EPtot = 262.0489 BOND = 51.5309 ANGLE = 86.3406 DIHED = 108.7387 1-4 NB = 50.8663 1-4 EEL = 0.0000 VDWAALS = -35.4277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 830 TIME(PS) = 0.830 TEMP(K) = 239.70 PRESS = 0.0 Etot = 380.7407 EKtot = 127.1803 EPtot = 253.5603 BOND = 48.7355 ANGLE = 77.7956 DIHED = 109.6555 1-4 NB = 53.2003 1-4 EEL = 0.0000 VDWAALS = -35.8266 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 840 TIME(PS) = 0.840 TEMP(K) = 231.30 PRESS = 0.0 Etot = 379.3543 EKtot = 122.7213 EPtot = 256.6331 BOND = 53.3212 ANGLE = 73.5836 DIHED = 111.3149 1-4 NB = 53.9437 1-4 EEL = 0.0000 VDWAALS = -35.5304 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 850 TIME(PS) = 0.850 TEMP(K) = 215.94 PRESS = 0.0 Etot = 381.1062 EKtot = 114.5760 EPtot = 266.5303 BOND = 53.2667 ANGLE = 77.9105 DIHED = 110.0962 1-4 NB = 56.6699 1-4 EEL = 0.0000 VDWAALS = -31.4130 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 860 TIME(PS) = 0.860 TEMP(K) = 223.71 PRESS = 0.0 Etot = 384.1231 EKtot = 118.6967 EPtot = 265.4264 BOND = 52.1194 ANGLE = 86.1264 DIHED = 106.5876 1-4 NB = 54.9520 1-4 EEL = 0.0000 VDWAALS = -34.3590 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 870 TIME(PS) = 0.870 TEMP(K) = 250.50 PRESS = 0.0 Etot = 385.1272 EKtot = 132.9102 EPtot = 252.2170 BOND = 48.3802 ANGLE = 77.6756 DIHED = 111.3061 1-4 NB = 51.4458 1-4 EEL = 0.0000 VDWAALS = -36.5908 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 880 TIME(PS) = 0.880 TEMP(K) = 239.71 PRESS = 0.0 Etot = 384.5100 EKtot = 127.1834 EPtot = 257.3266 BOND = 49.4993 ANGLE = 82.7263 DIHED = 111.6723 1-4 NB = 51.5001 1-4 EEL = 0.0000 VDWAALS = -38.0714 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 890 TIME(PS) = 0.890 TEMP(K) = 228.45 PRESS = 0.0 Etot = 385.1419 EKtot = 121.2113 EPtot = 263.9306 BOND = 53.7184 ANGLE = 84.2005 DIHED = 110.8835 1-4 NB = 51.2938 1-4 EEL = 0.0000 VDWAALS = -36.1657 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 0.900 TEMP(K) = 229.85 PRESS = 0.0 Etot = 384.7986 EKtot = 121.9517 EPtot = 262.8469 BOND = 48.9906 ANGLE = 80.5846 DIHED = 114.5802 1-4 NB = 52.9526 1-4 EEL = 0.0000 VDWAALS = -34.2610 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 910 TIME(PS) = 0.910 TEMP(K) = 232.99 PRESS = 0.0 Etot = 389.1606 EKtot = 123.6185 EPtot = 265.5420 BOND = 55.8271 ANGLE = 76.9612 DIHED = 113.8585 1-4 NB = 51.7604 1-4 EEL = 0.0000 VDWAALS = -32.8652 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 920 TIME(PS) = 0.920 TEMP(K) = 236.03 PRESS = 0.0 Etot = 390.0419 EKtot = 125.2341 EPtot = 264.8079 BOND = 55.1869 ANGLE = 74.8417 DIHED = 114.1354 1-4 NB = 54.4805 1-4 EEL = 0.0000 VDWAALS = -33.8366 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 930 TIME(PS) = 0.930 TEMP(K) = 226.03 PRESS = 0.0 Etot = 391.1875 EKtot = 119.9287 EPtot = 271.2589 BOND = 55.6392 ANGLE = 83.4342 DIHED = 114.2128 1-4 NB = 53.6934 1-4 EEL = 0.0000 VDWAALS = -35.7207 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 940 TIME(PS) = 0.940 TEMP(K) = 221.69 PRESS = 0.0 Etot = 391.3588 EKtot = 117.6269 EPtot = 273.7319 BOND = 55.1404 ANGLE = 85.0145 DIHED = 113.6416 1-4 NB = 53.8069 1-4 EEL = 0.0000 VDWAALS = -33.8715 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 950 TIME(PS) = 0.950 TEMP(K) = 234.95 PRESS = 0.0 Etot = 391.2887 EKtot = 124.6591 EPtot = 266.6296 BOND = 51.4287 ANGLE = 80.4551 DIHED = 116.3324 1-4 NB = 54.9554 1-4 EEL = 0.0000 VDWAALS = -36.5420 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 960 TIME(PS) = 0.960 TEMP(K) = 232.57 PRESS = 0.0 Etot = 392.7248 EKtot = 123.3992 EPtot = 269.3256 BOND = 50.5800 ANGLE = 84.3198 DIHED = 113.6315 1-4 NB = 54.3846 1-4 EEL = 0.0000 VDWAALS = -33.5903 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 970 TIME(PS) = 0.970 TEMP(K) = 243.98 PRESS = 0.0 Etot = 396.1981 EKtot = 129.4525 EPtot = 266.7456 BOND = 54.4005 ANGLE = 73.1130 DIHED = 113.8650 1-4 NB = 58.0414 1-4 EEL = 0.0000 VDWAALS = -32.6743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 980 TIME(PS) = 0.980 TEMP(K) = 239.88 PRESS = 0.0 Etot = 398.4585 EKtot = 127.2748 EPtot = 271.1838 BOND = 54.2778 ANGLE = 77.0861 DIHED = 114.5305 1-4 NB = 57.7770 1-4 EEL = 0.0000 VDWAALS = -32.4876 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 990 TIME(PS) = 0.990 TEMP(K) = 248.44 PRESS = 0.0 Etot = 401.0735 EKtot = 131.8165 EPtot = 269.2570 BOND = 58.2824 ANGLE = 79.7295 DIHED = 108.8001 1-4 NB = 55.8897 1-4 EEL = 0.0000 VDWAALS = -33.4448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 2.1537 KE Rot = 1.7437 C.O.M. Vel = 0.060482 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) = 250.64 PRESS = 0.0 Etot = 403.6526 EKtot = 132.9869 EPtot = 270.6657 BOND = 55.7997 ANGLE = 83.0035 DIHED = 111.4948 1-4 NB = 56.6404 1-4 EEL = 0.0000 VDWAALS = -36.2727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1010 TIME(PS) = 1.010 TEMP(K) = 246.90 PRESS = 0.0 Etot = 403.9813 EKtot = 131.0004 EPtot = 272.9809 BOND = 53.0999 ANGLE = 80.9211 DIHED = 112.5447 1-4 NB = 59.6495 1-4 EEL = 0.0000 VDWAALS = -33.2342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1020 TIME(PS) = 1.020 TEMP(K) = 245.21 PRESS = 0.0 Etot = 406.0880 EKtot = 130.1055 EPtot = 275.9825 BOND = 59.8187 ANGLE = 85.4442 DIHED = 114.4065 1-4 NB = 54.1958 1-4 EEL = 0.0000 VDWAALS = -37.8827 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1030 TIME(PS) = 1.030 TEMP(K) = 244.15 PRESS = 0.0 Etot = 406.4422 EKtot = 129.5428 EPtot = 276.8994 BOND = 64.9146 ANGLE = 83.3043 DIHED = 111.6036 1-4 NB = 52.7687 1-4 EEL = 0.0000 VDWAALS = -35.6918 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1040 TIME(PS) = 1.040 TEMP(K) = 258.64 PRESS = 0.0 Etot = 411.0775 EKtot = 137.2314 EPtot = 273.8462 BOND = 56.2209 ANGLE = 89.7224 DIHED = 112.1290 1-4 NB = 50.6804 1-4 EEL = 0.0000 VDWAALS = -34.9065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1050 TIME(PS) = 1.050 TEMP(K) = 266.69 PRESS = 0.0 Etot = 416.4268 EKtot = 141.5022 EPtot = 274.9246 BOND = 51.9749 ANGLE = 87.4180 DIHED = 112.2862 1-4 NB = 56.0069 1-4 EEL = 0.0000 VDWAALS = -32.7614 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1060 TIME(PS) = 1.060 TEMP(K) = 247.06 PRESS = 0.0 Etot = 417.1287 EKtot = 131.0856 EPtot = 286.0431 BOND = 60.1051 ANGLE = 95.8886 DIHED = 113.4941 1-4 NB = 53.5002 1-4 EEL = 0.0000 VDWAALS = -36.9449 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1070 TIME(PS) = 1.070 TEMP(K) = 245.91 PRESS = 0.0 Etot = 418.0414 EKtot = 130.4728 EPtot = 287.5686 BOND = 71.2693 ANGLE = 89.1640 DIHED = 113.2466 1-4 NB = 50.1940 1-4 EEL = 0.0000 VDWAALS = -36.3054 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1080 TIME(PS) = 1.080 TEMP(K) = 271.19 PRESS = 0.0 Etot = 417.0254 EKtot = 143.8875 EPtot = 273.1379 BOND = 64.8698 ANGLE = 87.4945 DIHED = 112.2730 1-4 NB = 47.4946 1-4 EEL = 0.0000 VDWAALS = -38.9940 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1090 TIME(PS) = 1.090 TEMP(K) = 256.68 PRESS = 0.0 Etot = 415.5900 EKtot = 136.1903 EPtot = 279.3997 BOND = 58.7088 ANGLE = 87.8022 DIHED = 114.9014 1-4 NB = 54.9150 1-4 EEL = 0.0000 VDWAALS = -36.9278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 1.100 TEMP(K) = 277.05 PRESS = 0.0 Etot = 415.2560 EKtot = 146.9949 EPtot = 268.2611 BOND = 47.8051 ANGLE = 93.3409 DIHED = 111.1118 1-4 NB = 54.2978 1-4 EEL = 0.0000 VDWAALS = -38.2946 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1110 TIME(PS) = 1.110 TEMP(K) = 251.71 PRESS = 0.0 Etot = 416.1937 EKtot = 133.5510 EPtot = 282.6427 BOND = 65.1000 ANGLE = 86.8652 DIHED = 113.6123 1-4 NB = 54.3250 1-4 EEL = 0.0000 VDWAALS = -37.2597 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1120 TIME(PS) = 1.120 TEMP(K) = 238.48 PRESS = 0.0 Etot = 417.3476 EKtot = 126.5317 EPtot = 290.8158 BOND = 73.9073 ANGLE = 90.2190 DIHED = 112.3220 1-4 NB = 49.5723 1-4 EEL = 0.0000 VDWAALS = -35.2048 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1130 TIME(PS) = 1.130 TEMP(K) = 266.80 PRESS = 0.0 Etot = 416.3185 EKtot = 141.5581 EPtot = 274.7604 BOND = 62.6145 ANGLE = 87.5533 DIHED = 110.4843 1-4 NB = 51.1381 1-4 EEL = 0.0000 VDWAALS = -37.0299 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1140 TIME(PS) = 1.140 TEMP(K) = 265.96 PRESS = 0.0 Etot = 416.4483 EKtot = 141.1123 EPtot = 275.3360 BOND = 54.1248 ANGLE = 83.7114 DIHED = 115.2205 1-4 NB = 54.3060 1-4 EEL = 0.0000 VDWAALS = -32.0266 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1150 TIME(PS) = 1.150 TEMP(K) = 272.10 PRESS = 0.0 Etot = 417.3513 EKtot = 144.3720 EPtot = 272.9794 BOND = 55.4644 ANGLE = 89.0581 DIHED = 112.3272 1-4 NB = 51.2519 1-4 EEL = 0.0000 VDWAALS = -35.1223 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1160 TIME(PS) = 1.160 TEMP(K) = 248.89 PRESS = 0.0 Etot = 418.5040 EKtot = 132.0549 EPtot = 286.4491 BOND = 65.3499 ANGLE = 81.5076 DIHED = 119.0648 1-4 NB = 51.6636 1-4 EEL = 0.0000 VDWAALS = -31.1368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1170 TIME(PS) = 1.170 TEMP(K) = 235.54 PRESS = 0.0 Etot = 419.9937 EKtot = 124.9720 EPtot = 295.0217 BOND = 68.0978 ANGLE = 89.3689 DIHED = 116.7136 1-4 NB = 54.5022 1-4 EEL = 0.0000 VDWAALS = -33.6609 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1180 TIME(PS) = 1.180 TEMP(K) = 249.40 PRESS = 0.0 Etot = 424.0332 EKtot = 132.3260 EPtot = 291.7072 BOND = 54.7559 ANGLE = 94.4355 DIHED = 117.1326 1-4 NB = 56.6730 1-4 EEL = 0.0000 VDWAALS = -31.2898 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1190 TIME(PS) = 1.190 TEMP(K) = 280.68 PRESS = 0.0 Etot = 425.9157 EKtot = 148.9210 EPtot = 276.9947 BOND = 52.9328 ANGLE = 82.7899 DIHED = 116.1437 1-4 NB = 56.5588 1-4 EEL = 0.0000 VDWAALS = -31.4305 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 267.77 PRESS = 0.0 Etot = 429.1915 EKtot = 142.0750 EPtot = 287.1165 BOND = 58.5897 ANGLE = 87.6559 DIHED = 114.3836 1-4 NB = 58.6698 1-4 EEL = 0.0000 VDWAALS = -32.1825 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1210 TIME(PS) = 1.210 TEMP(K) = 269.09 PRESS = 0.0 Etot = 429.7772 EKtot = 142.7763 EPtot = 287.0009 BOND = 61.8775 ANGLE = 89.7551 DIHED = 112.5688 1-4 NB = 57.4646 1-4 EEL = 0.0000 VDWAALS = -34.6650 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1220 TIME(PS) = 1.220 TEMP(K) = 271.05 PRESS = 0.0 Etot = 433.3072 EKtot = 143.8117 EPtot = 289.4955 BOND = 64.5585 ANGLE = 92.9120 DIHED = 111.2589 1-4 NB = 57.0726 1-4 EEL = 0.0000 VDWAALS = -36.3065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1230 TIME(PS) = 1.230 TEMP(K) = 278.34 PRESS = 0.0 Etot = 437.4409 EKtot = 147.6825 EPtot = 289.7583 BOND = 61.1118 ANGLE = 94.5055 DIHED = 115.2804 1-4 NB = 56.0150 1-4 EEL = 0.0000 VDWAALS = -37.1543 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1240 TIME(PS) = 1.240 TEMP(K) = 274.37 PRESS = 0.0 Etot = 438.5095 EKtot = 145.5752 EPtot = 292.9343 BOND = 60.6950 ANGLE = 92.1116 DIHED = 117.0834 1-4 NB = 57.3844 1-4 EEL = 0.0000 VDWAALS = -34.3400 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1250 TIME(PS) = 1.250 TEMP(K) = 277.51 PRESS = 0.0 Etot = 440.8544 EKtot = 147.2389 EPtot = 293.6155 BOND = 65.1058 ANGLE = 90.9671 DIHED = 117.9180 1-4 NB = 56.0461 1-4 EEL = 0.0000 VDWAALS = -36.4213 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1260 TIME(PS) = 1.260 TEMP(K) = 296.33 PRESS = 0.0 Etot = 441.4067 EKtot = 157.2268 EPtot = 284.1799 BOND = 62.1980 ANGLE = 86.8691 DIHED = 116.8484 1-4 NB = 54.7606 1-4 EEL = 0.0000 VDWAALS = -36.4963 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1270 TIME(PS) = 1.270 TEMP(K) = 285.02 PRESS = 0.0 Etot = 442.1517 EKtot = 151.2256 EPtot = 290.9261 BOND = 69.3933 ANGLE = 90.6366 DIHED = 116.3876 1-4 NB = 51.0010 1-4 EEL = 0.0000 VDWAALS = -36.4924 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1280 TIME(PS) = 1.280 TEMP(K) = 284.22 PRESS = 0.0 Etot = 443.9082 EKtot = 150.8010 EPtot = 293.1072 BOND = 63.5825 ANGLE = 99.7199 DIHED = 115.4219 1-4 NB = 51.5845 1-4 EEL = 0.0000 VDWAALS = -37.2016 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1290 TIME(PS) = 1.290 TEMP(K) = 278.68 PRESS = 0.0 Etot = 446.2119 EKtot = 147.8645 EPtot = 298.3474 BOND = 64.5493 ANGLE = 102.8307 DIHED = 114.9017 1-4 NB = 51.8156 1-4 EEL = 0.0000 VDWAALS = -35.7498 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 1.300 TEMP(K) = 304.16 PRESS = 0.0 Etot = 448.9982 EKtot = 161.3805 EPtot = 287.6176 BOND = 63.0285 ANGLE = 90.4422 DIHED = 115.9277 1-4 NB = 52.3427 1-4 EEL = 0.0000 VDWAALS = -34.1235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1310 TIME(PS) = 1.310 TEMP(K) = 288.26 PRESS = 0.0 Etot = 451.4388 EKtot = 152.9465 EPtot = 298.4923 BOND = 68.5002 ANGLE = 100.1792 DIHED = 115.7143 1-4 NB = 51.2871 1-4 EEL = 0.0000 VDWAALS = -37.1885 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1320 TIME(PS) = 1.320 TEMP(K) = 307.53 PRESS = 0.0 Etot = 450.9003 EKtot = 163.1706 EPtot = 287.7298 BOND = 62.4047 ANGLE = 94.1106 DIHED = 114.9931 1-4 NB = 53.3119 1-4 EEL = 0.0000 VDWAALS = -37.0905 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1330 TIME(PS) = 1.330 TEMP(K) = 297.96 PRESS = 0.0 Etot = 448.6796 EKtot = 158.0913 EPtot = 290.5883 BOND = 55.5908 ANGLE = 98.5706 DIHED = 115.1775 1-4 NB = 57.5286 1-4 EEL = 0.0000 VDWAALS = -36.2792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1340 TIME(PS) = 1.340 TEMP(K) = 272.17 PRESS = 0.0 Etot = 449.0559 EKtot = 144.4106 EPtot = 304.6453 BOND = 60.1480 ANGLE = 105.5460 DIHED = 115.5834 1-4 NB = 59.5526 1-4 EEL = 0.0000 VDWAALS = -36.1846 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1350 TIME(PS) = 1.350 TEMP(K) = 300.85 PRESS = 0.0 Etot = 448.1343 EKtot = 159.6250 EPtot = 288.5093 BOND = 58.7393 ANGLE = 97.8387 DIHED = 112.8547 1-4 NB = 55.0640 1-4 EEL = 0.0000 VDWAALS = -35.9874 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1360 TIME(PS) = 1.360 TEMP(K) = 281.45 PRESS = 0.0 Etot = 447.8791 EKtot = 149.3296 EPtot = 298.5495 BOND = 69.6304 ANGLE = 94.8685 DIHED = 113.5181 1-4 NB = 57.0363 1-4 EEL = 0.0000 VDWAALS = -36.5038 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1370 TIME(PS) = 1.370 TEMP(K) = 308.39 PRESS = 0.0 Etot = 447.5195 EKtot = 163.6273 EPtot = 283.8922 BOND = 57.2002 ANGLE = 85.7291 DIHED = 113.7640 1-4 NB = 59.8329 1-4 EEL = 0.0000 VDWAALS = -32.6339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1380 TIME(PS) = 1.380 TEMP(K) = 311.71 PRESS = 0.0 Etot = 449.5216 EKtot = 165.3880 EPtot = 284.1336 BOND = 54.5305 ANGLE = 90.1658 DIHED = 115.3358 1-4 NB = 57.9731 1-4 EEL = 0.0000 VDWAALS = -33.8716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1390 TIME(PS) = 1.390 TEMP(K) = 312.46 PRESS = 0.0 Etot = 452.1228 EKtot = 165.7847 EPtot = 286.3381 BOND = 55.7999 ANGLE = 97.6548 DIHED = 115.4965 1-4 NB = 55.4441 1-4 EEL = 0.0000 VDWAALS = -38.0573 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 287.22 PRESS = 0.0 Etot = 451.4951 EKtot = 152.3935 EPtot = 299.1016 BOND = 58.3536 ANGLE = 104.0021 DIHED = 116.8744 1-4 NB = 56.5944 1-4 EEL = 0.0000 VDWAALS = -36.7228 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1410 TIME(PS) = 1.410 TEMP(K) = 272.78 PRESS = 0.0 Etot = 450.1841 EKtot = 144.7294 EPtot = 305.4547 BOND = 66.0943 ANGLE = 100.4071 DIHED = 121.1275 1-4 NB = 54.4470 1-4 EEL = 0.0000 VDWAALS = -36.6212 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1420 TIME(PS) = 1.420 TEMP(K) = 287.76 PRESS = 0.0 Etot = 449.6804 EKtot = 152.6792 EPtot = 297.0012 BOND = 59.0118 ANGLE = 101.0339 DIHED = 117.5642 1-4 NB = 54.9984 1-4 EEL = 0.0000 VDWAALS = -35.6071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1430 TIME(PS) = 1.430 TEMP(K) = 277.30 PRESS = 0.0 Etot = 450.5008 EKtot = 147.1319 EPtot = 303.3688 BOND = 59.8538 ANGLE = 103.7991 DIHED = 116.7922 1-4 NB = 56.0325 1-4 EEL = 0.0000 VDWAALS = -33.1088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1440 TIME(PS) = 1.440 TEMP(K) = 272.40 PRESS = 0.0 Etot = 450.7580 EKtot = 144.5320 EPtot = 306.2260 BOND = 68.8233 ANGLE = 95.8661 DIHED = 115.9636 1-4 NB = 58.4812 1-4 EEL = 0.0000 VDWAALS = -32.9082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1450 TIME(PS) = 1.450 TEMP(K) = 289.68 PRESS = 0.0 Etot = 452.6053 EKtot = 153.7005 EPtot = 298.9048 BOND = 64.8036 ANGLE = 95.9204 DIHED = 114.8050 1-4 NB = 59.5191 1-4 EEL = 0.0000 VDWAALS = -36.1433 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1460 TIME(PS) = 1.460 TEMP(K) = 299.08 PRESS = 0.0 Etot = 453.0174 EKtot = 158.6876 EPtot = 294.3298 BOND = 65.2837 ANGLE = 93.3913 DIHED = 113.5258 1-4 NB = 56.0226 1-4 EEL = 0.0000 VDWAALS = -33.8935 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1470 TIME(PS) = 1.470 TEMP(K) = 297.70 PRESS = 0.0 Etot = 456.8479 EKtot = 157.9511 EPtot = 298.8968 BOND = 66.3317 ANGLE = 97.5608 DIHED = 111.5165 1-4 NB = 56.4478 1-4 EEL = 0.0000 VDWAALS = -32.9599 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1480 TIME(PS) = 1.480 TEMP(K) = 313.33 PRESS = 0.0 Etot = 454.2382 EKtot = 166.2459 EPtot = 287.9922 BOND = 60.5194 ANGLE = 96.8722 DIHED = 110.7774 1-4 NB = 56.8272 1-4 EEL = 0.0000 VDWAALS = -37.0040 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1490 TIME(PS) = 1.490 TEMP(K) = 293.39 PRESS = 0.0 Etot = 452.5576 EKtot = 155.6663 EPtot = 296.8913 BOND = 65.9573 ANGLE = 97.2539 DIHED = 112.5600 1-4 NB = 59.6591 1-4 EEL = 0.0000 VDWAALS = -38.5391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 1.500 TEMP(K) = 298.96 PRESS = 0.0 Etot = 454.6328 EKtot = 158.6241 EPtot = 296.0087 BOND = 58.8532 ANGLE = 104.1405 DIHED = 114.0980 1-4 NB = 57.7419 1-4 EEL = 0.0000 VDWAALS = -38.8248 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1510 TIME(PS) = 1.510 TEMP(K) = 299.96 PRESS = 0.0 Etot = 454.9220 EKtot = 159.1549 EPtot = 295.7671 BOND = 62.7675 ANGLE = 99.1317 DIHED = 114.0614 1-4 NB = 54.0073 1-4 EEL = 0.0000 VDWAALS = -34.2007 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1520 TIME(PS) = 1.520 TEMP(K) = 314.57 PRESS = 0.0 Etot = 454.8850 EKtot = 166.9057 EPtot = 287.9793 BOND = 63.2456 ANGLE = 96.9259 DIHED = 111.5443 1-4 NB = 53.6941 1-4 EEL = 0.0000 VDWAALS = -37.4306 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1530 TIME(PS) = 1.530 TEMP(K) = 300.00 PRESS = 0.0 Etot = 456.4457 EKtot = 159.1738 EPtot = 297.2720 BOND = 59.4968 ANGLE = 106.4356 DIHED = 113.7086 1-4 NB = 56.0500 1-4 EEL = 0.0000 VDWAALS = -38.4191 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1540 TIME(PS) = 1.540 TEMP(K) = 283.33 PRESS = 0.0 Etot = 454.4818 EKtot = 150.3279 EPtot = 304.1539 BOND = 61.2043 ANGLE = 115.5950 DIHED = 110.8587 1-4 NB = 55.5467 1-4 EEL = 0.0000 VDWAALS = -39.0508 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1550 TIME(PS) = 1.550 TEMP(K) = 305.74 PRESS = 0.0 Etot = 455.7693 EKtot = 162.2204 EPtot = 293.5489 BOND = 75.6110 ANGLE = 90.6171 DIHED = 113.6559 1-4 NB = 49.5424 1-4 EEL = 0.0000 VDWAALS = -35.8774 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1560 TIME(PS) = 1.560 TEMP(K) = 307.50 PRESS = 0.0 Etot = 456.7528 EKtot = 163.1523 EPtot = 293.6005 BOND = 69.3880 ANGLE = 95.0481 DIHED = 116.1068 1-4 NB = 50.3845 1-4 EEL = 0.0000 VDWAALS = -37.3269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1570 TIME(PS) = 1.570 TEMP(K) = 282.11 PRESS = 0.0 Etot = 459.3108 EKtot = 149.6823 EPtot = 309.6285 BOND = 68.6250 ANGLE = 97.2678 DIHED = 116.5379 1-4 NB = 54.6997 1-4 EEL = 0.0000 VDWAALS = -27.5020 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1580 TIME(PS) = 1.580 TEMP(K) = 287.01 PRESS = 0.0 Etot = 461.7182 EKtot = 152.2824 EPtot = 309.4358 BOND = 70.7803 ANGLE = 107.0877 DIHED = 113.9237 1-4 NB = 54.4827 1-4 EEL = 0.0000 VDWAALS = -36.8387 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1590 TIME(PS) = 1.590 TEMP(K) = 306.98 PRESS = 0.0 Etot = 462.8429 EKtot = 162.8798 EPtot = 299.9631 BOND = 71.1728 ANGLE = 102.9274 DIHED = 114.0797 1-4 NB = 49.5976 1-4 EEL = 0.0000 VDWAALS = -37.8145 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 282.23 PRESS = 0.0 Etot = 459.8909 EKtot = 149.7453 EPtot = 310.1457 BOND = 81.2272 ANGLE = 105.3038 DIHED = 112.7830 1-4 NB = 48.7660 1-4 EEL = 0.0000 VDWAALS = -37.9344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1610 TIME(PS) = 1.610 TEMP(K) = 279.05 PRESS = 0.0 Etot = 461.6433 EKtot = 148.0558 EPtot = 313.5875 BOND = 79.0724 ANGLE = 110.2065 DIHED = 111.4638 1-4 NB = 52.4467 1-4 EEL = 0.0000 VDWAALS = -39.6019 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1620 TIME(PS) = 1.620 TEMP(K) = 301.36 PRESS = 0.0 Etot = 464.2803 EKtot = 159.8964 EPtot = 304.3839 BOND = 70.9774 ANGLE = 98.9553 DIHED = 113.5039 1-4 NB = 56.8280 1-4 EEL = 0.0000 VDWAALS = -35.8807 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1630 TIME(PS) = 1.630 TEMP(K) = 298.87 PRESS = 0.0 Etot = 465.6813 EKtot = 158.5770 EPtot = 307.1043 BOND = 59.4331 ANGLE = 112.1145 DIHED = 114.7460 1-4 NB = 55.4099 1-4 EEL = 0.0000 VDWAALS = -34.5991 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1640 TIME(PS) = 1.640 TEMP(K) = 306.44 PRESS = 0.0 Etot = 463.5189 EKtot = 162.5924 EPtot = 300.9265 BOND = 69.5656 ANGLE = 96.8912 DIHED = 111.3858 1-4 NB = 54.2710 1-4 EEL = 0.0000 VDWAALS = -31.1871 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1650 TIME(PS) = 1.650 TEMP(K) = 288.17 PRESS = 0.0 Etot = 463.8706 EKtot = 152.8978 EPtot = 310.9729 BOND = 76.3416 ANGLE = 106.8840 DIHED = 108.7019 1-4 NB = 55.5116 1-4 EEL = 0.0000 VDWAALS = -36.4663 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1660 TIME(PS) = 1.660 TEMP(K) = 312.58 PRESS = 0.0 Etot = 461.7370 EKtot = 165.8475 EPtot = 295.8895 BOND = 68.0132 ANGLE = 98.1205 DIHED = 109.9077 1-4 NB = 55.7514 1-4 EEL = 0.0000 VDWAALS = -35.9033 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1670 TIME(PS) = 1.670 TEMP(K) = 317.75 PRESS = 0.0 Etot = 457.1663 EKtot = 168.5926 EPtot = 288.5737 BOND = 55.6948 ANGLE = 103.8166 DIHED = 110.0117 1-4 NB = 55.1342 1-4 EEL = 0.0000 VDWAALS = -36.0837 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1680 TIME(PS) = 1.680 TEMP(K) = 321.40 PRESS = 0.0 Etot = 457.5224 EKtot = 170.5304 EPtot = 286.9920 BOND = 64.0394 ANGLE = 91.3447 DIHED = 106.7740 1-4 NB = 56.6452 1-4 EEL = 0.0000 VDWAALS = -31.8112 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1690 TIME(PS) = 1.690 TEMP(K) = 290.83 PRESS = 0.0 Etot = 457.2525 EKtot = 154.3062 EPtot = 302.9463 BOND = 74.9221 ANGLE = 94.9572 DIHED = 109.4631 1-4 NB = 56.2768 1-4 EEL = 0.0000 VDWAALS = -32.6730 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 1.700 TEMP(K) = 299.15 PRESS = 0.0 Etot = 458.2788 EKtot = 158.7206 EPtot = 299.5582 BOND = 75.0975 ANGLE = 91.9301 DIHED = 108.5991 1-4 NB = 55.9429 1-4 EEL = 0.0000 VDWAALS = -32.0114 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1710 TIME(PS) = 1.710 TEMP(K) = 276.86 PRESS = 0.0 Etot = 457.0193 EKtot = 146.8959 EPtot = 310.1234 BOND = 64.1243 ANGLE = 106.6309 DIHED = 111.3917 1-4 NB = 59.4378 1-4 EEL = 0.0000 VDWAALS = -31.4614 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1720 TIME(PS) = 1.720 TEMP(K) = 296.76 PRESS = 0.0 Etot = 455.2560 EKtot = 157.4530 EPtot = 297.8030 BOND = 53.7300 ANGLE = 109.2367 DIHED = 109.9855 1-4 NB = 57.7856 1-4 EEL = 0.0000 VDWAALS = -32.9348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1730 TIME(PS) = 1.730 TEMP(K) = 294.36 PRESS = 0.0 Etot = 457.8559 EKtot = 156.1813 EPtot = 301.6746 BOND = 63.4094 ANGLE = 104.6312 DIHED = 111.2695 1-4 NB = 55.8733 1-4 EEL = 0.0000 VDWAALS = -33.5088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1740 TIME(PS) = 1.740 TEMP(K) = 268.33 PRESS = 0.0 Etot = 459.8238 EKtot = 142.3708 EPtot = 317.4530 BOND = 69.3584 ANGLE = 114.8746 DIHED = 113.9164 1-4 NB = 54.0409 1-4 EEL = 0.0000 VDWAALS = -34.7373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1750 TIME(PS) = 1.750 TEMP(K) = 328.83 PRESS = 0.0 Etot = 462.8677 EKtot = 174.4732 EPtot = 288.3945 BOND = 64.2289 ANGLE = 97.3085 DIHED = 110.2568 1-4 NB = 52.7071 1-4 EEL = 0.0000 VDWAALS = -36.1068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1760 TIME(PS) = 1.760 TEMP(K) = 301.24 PRESS = 0.0 Etot = 458.7516 EKtot = 159.8338 EPtot = 298.9177 BOND = 64.2764 ANGLE = 95.8064 DIHED = 114.5541 1-4 NB = 59.0854 1-4 EEL = 0.0000 VDWAALS = -34.8045 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1770 TIME(PS) = 1.770 TEMP(K) = 300.33 PRESS = 0.0 Etot = 457.2006 EKtot = 159.3498 EPtot = 297.8508 BOND = 64.4349 ANGLE = 96.9302 DIHED = 113.0376 1-4 NB = 57.6076 1-4 EEL = 0.0000 VDWAALS = -34.1596 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1780 TIME(PS) = 1.780 TEMP(K) = 321.11 PRESS = 0.0 Etot = 455.4704 EKtot = 170.3750 EPtot = 285.0954 BOND = 64.2936 ANGLE = 93.4029 DIHED = 112.8155 1-4 NB = 51.5943 1-4 EEL = 0.0000 VDWAALS = -37.0110 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1790 TIME(PS) = 1.790 TEMP(K) = 318.69 PRESS = 0.0 Etot = 457.3542 EKtot = 169.0923 EPtot = 288.2619 BOND = 66.7112 ANGLE = 90.6100 DIHED = 113.5853 1-4 NB = 51.9566 1-4 EEL = 0.0000 VDWAALS = -34.6012 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) = 274.69 PRESS = 0.0 Etot = 458.3502 EKtot = 145.7451 EPtot = 312.6052 BOND = 68.3379 ANGLE = 117.8385 DIHED = 111.2285 1-4 NB = 54.7792 1-4 EEL = 0.0000 VDWAALS = -39.5789 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1810 TIME(PS) = 1.810 TEMP(K) = 299.62 PRESS = 0.0 Etot = 457.4212 EKtot = 158.9748 EPtot = 298.4464 BOND = 70.3843 ANGLE = 94.3776 DIHED = 112.8941 1-4 NB = 57.5716 1-4 EEL = 0.0000 VDWAALS = -36.7812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1820 TIME(PS) = 1.820 TEMP(K) = 289.98 PRESS = 0.0 Etot = 453.1151 EKtot = 153.8569 EPtot = 299.2583 BOND = 66.6272 ANGLE = 106.7713 DIHED = 112.1492 1-4 NB = 51.3911 1-4 EEL = 0.0000 VDWAALS = -37.6806 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1830 TIME(PS) = 1.830 TEMP(K) = 293.81 PRESS = 0.0 Etot = 453.9957 EKtot = 155.8900 EPtot = 298.1058 BOND = 66.0925 ANGLE = 103.4371 DIHED = 112.3554 1-4 NB = 53.1144 1-4 EEL = 0.0000 VDWAALS = -36.8936 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1840 TIME(PS) = 1.840 TEMP(K) = 293.76 PRESS = 0.0 Etot = 455.5921 EKtot = 155.8634 EPtot = 299.7286 BOND = 65.4972 ANGLE = 97.9100 DIHED = 116.6548 1-4 NB = 53.3507 1-4 EEL = 0.0000 VDWAALS = -33.6841 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1850 TIME(PS) = 1.850 TEMP(K) = 290.33 PRESS = 0.0 Etot = 452.1985 EKtot = 154.0438 EPtot = 298.1547 BOND = 57.5373 ANGLE = 106.9689 DIHED = 110.9111 1-4 NB = 57.4163 1-4 EEL = 0.0000 VDWAALS = -34.6788 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1860 TIME(PS) = 1.860 TEMP(K) = 302.81 PRESS = 0.0 Etot = 452.1772 EKtot = 160.6632 EPtot = 291.5140 BOND = 57.2218 ANGLE = 105.5352 DIHED = 112.5689 1-4 NB = 55.1158 1-4 EEL = 0.0000 VDWAALS = -38.9277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1870 TIME(PS) = 1.870 TEMP(K) = 300.46 PRESS = 0.0 Etot = 453.5884 EKtot = 159.4167 EPtot = 294.1717 BOND = 70.9945 ANGLE = 94.6679 DIHED = 108.1452 1-4 NB = 56.2506 1-4 EEL = 0.0000 VDWAALS = -35.8864 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1880 TIME(PS) = 1.880 TEMP(K) = 287.44 PRESS = 0.0 Etot = 452.0053 EKtot = 152.5117 EPtot = 299.4935 BOND = 63.9068 ANGLE = 102.8887 DIHED = 113.6627 1-4 NB = 56.1651 1-4 EEL = 0.0000 VDWAALS = -37.1298 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1890 TIME(PS) = 1.890 TEMP(K) = 312.31 PRESS = 0.0 Etot = 452.1534 EKtot = 165.7053 EPtot = 286.4481 BOND = 50.7296 ANGLE = 96.7826 DIHED = 111.7050 1-4 NB = 60.2177 1-4 EEL = 0.0000 VDWAALS = -32.9868 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 1.900 TEMP(K) = 280.15 PRESS = 0.0 Etot = 452.0576 EKtot = 148.6416 EPtot = 303.4159 BOND = 61.8087 ANGLE = 104.1579 DIHED = 113.0161 1-4 NB = 60.1177 1-4 EEL = 0.0000 VDWAALS = -35.6845 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1910 TIME(PS) = 1.910 TEMP(K) = 266.80 PRESS = 0.0 Etot = 450.5485 EKtot = 141.5594 EPtot = 308.9891 BOND = 66.3616 ANGLE = 108.7616 DIHED = 115.3002 1-4 NB = 54.5468 1-4 EEL = 0.0000 VDWAALS = -35.9811 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1920 TIME(PS) = 1.920 TEMP(K) = 286.65 PRESS = 0.0 Etot = 451.1057 EKtot = 152.0913 EPtot = 299.0143 BOND = 64.9160 ANGLE = 105.6241 DIHED = 116.3431 1-4 NB = 50.1505 1-4 EEL = 0.0000 VDWAALS = -38.0194 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1930 TIME(PS) = 1.930 TEMP(K) = 292.55 PRESS = 0.0 Etot = 451.7926 EKtot = 155.2223 EPtot = 296.5703 BOND = 66.6880 ANGLE = 95.4795 DIHED = 121.1776 1-4 NB = 51.2714 1-4 EEL = 0.0000 VDWAALS = -38.0461 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1940 TIME(PS) = 1.940 TEMP(K) = 294.71 PRESS = 0.0 Etot = 450.3415 EKtot = 156.3698 EPtot = 293.9716 BOND = 58.2372 ANGLE = 106.3051 DIHED = 114.9457 1-4 NB = 52.1814 1-4 EEL = 0.0000 VDWAALS = -37.6979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1950 TIME(PS) = 1.950 TEMP(K) = 285.79 PRESS = 0.0 Etot = 453.7550 EKtot = 151.6320 EPtot = 302.1230 BOND = 59.7019 ANGLE = 98.1203 DIHED = 118.6912 1-4 NB = 57.4941 1-4 EEL = 0.0000 VDWAALS = -31.8846 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1960 TIME(PS) = 1.960 TEMP(K) = 298.00 PRESS = 0.0 Etot = 451.8930 EKtot = 158.1111 EPtot = 293.7819 BOND = 55.4189 ANGLE = 107.3619 DIHED = 111.1286 1-4 NB = 56.3737 1-4 EEL = 0.0000 VDWAALS = -36.5013 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1970 TIME(PS) = 1.970 TEMP(K) = 301.97 PRESS = 0.0 Etot = 454.8111 EKtot = 160.2189 EPtot = 294.5921 BOND = 59.0925 ANGLE = 96.2403 DIHED = 112.3037 1-4 NB = 58.0741 1-4 EEL = 0.0000 VDWAALS = -31.1185 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1980 TIME(PS) = 1.980 TEMP(K) = 306.33 PRESS = 0.0 Etot = 455.9025 EKtot = 162.5321 EPtot = 293.3704 BOND = 68.2090 ANGLE = 98.0798 DIHED = 110.1420 1-4 NB = 55.9178 1-4 EEL = 0.0000 VDWAALS = -38.9781 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1990 TIME(PS) = 1.990 TEMP(K) = 309.78 PRESS = 0.0 Etot = 454.6113 EKtot = 164.3652 EPtot = 290.2460 BOND = 60.4630 ANGLE = 103.7235 DIHED = 109.2653 1-4 NB = 55.3480 1-4 EEL = 0.0000 VDWAALS = -38.5538 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.2396 KE Rot = 0.3599 C.O.M. Vel = 0.045886 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) = 315.57 PRESS = 0.0 Etot = 453.8452 EKtot = 167.4341 EPtot = 286.4111 BOND = 60.6464 ANGLE = 99.2501 DIHED = 111.2720 1-4 NB = 55.3589 1-4 EEL = 0.0000 VDWAALS = -40.1163 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2010 TIME(PS) = 2.010 TEMP(K) = 316.19 PRESS = 0.0 Etot = 453.5041 EKtot = 167.7621 EPtot = 285.7420 BOND = 64.4978 ANGLE = 96.5079 DIHED = 109.8461 1-4 NB = 55.3597 1-4 EEL = 0.0000 VDWAALS = -40.4695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2020 TIME(PS) = 2.020 TEMP(K) = 290.56 PRESS = 0.0 Etot = 452.3807 EKtot = 154.1652 EPtot = 298.2154 BOND = 67.0222 ANGLE = 98.3138 DIHED = 115.7047 1-4 NB = 55.9116 1-4 EEL = 0.0000 VDWAALS = -38.7369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2030 TIME(PS) = 2.030 TEMP(K) = 294.03 PRESS = 0.0 Etot = 455.6393 EKtot = 156.0061 EPtot = 299.6332 BOND = 64.4833 ANGLE = 99.0201 DIHED = 115.4407 1-4 NB = 55.7574 1-4 EEL = 0.0000 VDWAALS = -35.0683 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2040 TIME(PS) = 2.040 TEMP(K) = 280.16 PRESS = 0.0 Etot = 452.6823 EKtot = 148.6486 EPtot = 304.0337 BOND = 64.2219 ANGLE = 103.7280 DIHED = 115.8485 1-4 NB = 55.2683 1-4 EEL = 0.0000 VDWAALS = -35.0330 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2050 TIME(PS) = 2.050 TEMP(K) = 287.40 PRESS = 0.0 Etot = 453.1477 EKtot = 152.4891 EPtot = 300.6586 BOND = 63.6772 ANGLE = 114.1789 DIHED = 114.6980 1-4 NB = 49.5316 1-4 EEL = 0.0000 VDWAALS = -41.4272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2060 TIME(PS) = 2.060 TEMP(K) = 272.34 PRESS = 0.0 Etot = 453.2569 EKtot = 144.4992 EPtot = 308.7577 BOND = 65.3666 ANGLE = 111.7169 DIHED = 115.7558 1-4 NB = 53.5218 1-4 EEL = 0.0000 VDWAALS = -37.6035 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2070 TIME(PS) = 2.070 TEMP(K) = 269.63 PRESS = 0.0 Etot = 454.5649 EKtot = 143.0607 EPtot = 311.5041 BOND = 62.6203 ANGLE = 120.3035 DIHED = 116.2614 1-4 NB = 52.9250 1-4 EEL = 0.0000 VDWAALS = -40.6061 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2080 TIME(PS) = 2.080 TEMP(K) = 298.29 PRESS = 0.0 Etot = 451.4523 EKtot = 158.2693 EPtot = 293.1830 BOND = 56.5470 ANGLE = 104.3616 DIHED = 114.1687 1-4 NB = 52.0959 1-4 EEL = 0.0000 VDWAALS = -33.9903 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2090 TIME(PS) = 2.090 TEMP(K) = 280.20 PRESS = 0.0 Etot = 453.3478 EKtot = 148.6665 EPtot = 304.6813 BOND = 57.6816 ANGLE = 114.6968 DIHED = 117.6989 1-4 NB = 50.8698 1-4 EEL = 0.0000 VDWAALS = -36.2658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 2.100 TEMP(K) = 286.77 PRESS = 0.0 Etot = 454.7905 EKtot = 152.1522 EPtot = 302.6383 BOND = 64.5728 ANGLE = 103.1670 DIHED = 114.1949 1-4 NB = 53.5673 1-4 EEL = 0.0000 VDWAALS = -32.8637 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2110 TIME(PS) = 2.110 TEMP(K) = 321.69 PRESS = 0.0 Etot = 453.1181 EKtot = 170.6826 EPtot = 282.4355 BOND = 61.3949 ANGLE = 90.8499 DIHED = 112.7767 1-4 NB = 56.6157 1-4 EEL = 0.0000 VDWAALS = -39.2017 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2120 TIME(PS) = 2.120 TEMP(K) = 304.92 PRESS = 0.0 Etot = 453.3170 EKtot = 161.7823 EPtot = 291.5346 BOND = 63.8982 ANGLE = 96.7167 DIHED = 114.6419 1-4 NB = 55.0564 1-4 EEL = 0.0000 VDWAALS = -38.7786 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2130 TIME(PS) = 2.130 TEMP(K) = 285.21 PRESS = 0.0 Etot = 453.6498 EKtot = 151.3265 EPtot = 302.3233 BOND = 65.0822 ANGLE = 106.2806 DIHED = 113.2393 1-4 NB = 55.2484 1-4 EEL = 0.0000 VDWAALS = -37.5271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2140 TIME(PS) = 2.140 TEMP(K) = 308.06 PRESS = 0.0 Etot = 452.5264 EKtot = 163.4485 EPtot = 289.0779 BOND = 61.2011 ANGLE = 94.3647 DIHED = 118.2178 1-4 NB = 53.6642 1-4 EEL = 0.0000 VDWAALS = -38.3699 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2150 TIME(PS) = 2.150 TEMP(K) = 304.12 PRESS = 0.0 Etot = 454.5064 EKtot = 161.3618 EPtot = 293.1447 BOND = 58.8287 ANGLE = 93.5328 DIHED = 117.6924 1-4 NB = 57.0081 1-4 EEL = 0.0000 VDWAALS = -33.9173 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2160 TIME(PS) = 2.160 TEMP(K) = 309.35 PRESS = 0.0 Etot = 454.2023 EKtot = 164.1359 EPtot = 290.0664 BOND = 58.3009 ANGLE = 89.0856 DIHED = 115.5351 1-4 NB = 59.2470 1-4 EEL = 0.0000 VDWAALS = -32.1020 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2170 TIME(PS) = 2.170 TEMP(K) = 282.08 PRESS = 0.0 Etot = 452.7147 EKtot = 149.6661 EPtot = 303.0486 BOND = 62.5061 ANGLE = 104.1751 DIHED = 117.3030 1-4 NB = 54.4655 1-4 EEL = 0.0000 VDWAALS = -35.4011 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2180 TIME(PS) = 2.180 TEMP(K) = 308.94 PRESS = 0.0 Etot = 455.3411 EKtot = 163.9198 EPtot = 291.4213 BOND = 68.1725 ANGLE = 95.6824 DIHED = 114.6739 1-4 NB = 52.5215 1-4 EEL = 0.0000 VDWAALS = -39.6290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2190 TIME(PS) = 2.190 TEMP(K) = 308.37 PRESS = 0.0 Etot = 455.1298 EKtot = 163.6141 EPtot = 291.5157 BOND = 67.2435 ANGLE = 95.5679 DIHED = 114.5982 1-4 NB = 54.4495 1-4 EEL = 0.0000 VDWAALS = -40.3434 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) = 303.54 PRESS = 0.0 Etot = 454.5406 EKtot = 161.0539 EPtot = 293.4867 BOND = 59.1206 ANGLE = 107.8863 DIHED = 113.4148 1-4 NB = 54.1510 1-4 EEL = 0.0000 VDWAALS = -41.0860 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2210 TIME(PS) = 2.210 TEMP(K) = 297.37 PRESS = 0.0 Etot = 454.3959 EKtot = 157.7780 EPtot = 296.6180 BOND = 63.7571 ANGLE = 100.5277 DIHED = 113.2812 1-4 NB = 54.5717 1-4 EEL = 0.0000 VDWAALS = -35.5198 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2220 TIME(PS) = 2.220 TEMP(K) = 309.63 PRESS = 0.0 Etot = 453.4526 EKtot = 164.2851 EPtot = 289.1676 BOND = 60.1815 ANGLE = 97.4854 DIHED = 112.4526 1-4 NB = 55.7204 1-4 EEL = 0.0000 VDWAALS = -36.6723 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2230 TIME(PS) = 2.230 TEMP(K) = 288.38 PRESS = 0.0 Etot = 451.0863 EKtot = 153.0076 EPtot = 298.0787 BOND = 60.5534 ANGLE = 100.1895 DIHED = 118.3895 1-4 NB = 57.4121 1-4 EEL = 0.0000 VDWAALS = -38.4658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2240 TIME(PS) = 2.240 TEMP(K) = 273.83 PRESS = 0.0 Etot = 451.5536 EKtot = 145.2911 EPtot = 306.2625 BOND = 63.8650 ANGLE = 109.8858 DIHED = 119.9549 1-4 NB = 55.4717 1-4 EEL = 0.0000 VDWAALS = -42.9149 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2250 TIME(PS) = 2.250 TEMP(K) = 294.22 PRESS = 0.0 Etot = 448.1407 EKtot = 156.1080 EPtot = 292.0327 BOND = 61.5430 ANGLE = 105.8676 DIHED = 114.0571 1-4 NB = 52.0838 1-4 EEL = 0.0000 VDWAALS = -41.5187 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2260 TIME(PS) = 2.260 TEMP(K) = 301.77 PRESS = 0.0 Etot = 446.5669 EKtot = 160.1130 EPtot = 286.4538 BOND = 53.6585 ANGLE = 102.6152 DIHED = 118.7747 1-4 NB = 51.7236 1-4 EEL = 0.0000 VDWAALS = -40.3183 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2270 TIME(PS) = 2.270 TEMP(K) = 326.32 PRESS = 0.0 Etot = 447.7313 EKtot = 173.1415 EPtot = 274.5898 BOND = 51.5900 ANGLE = 94.8676 DIHED = 116.7945 1-4 NB = 55.0029 1-4 EEL = 0.0000 VDWAALS = -43.6653 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2280 TIME(PS) = 2.280 TEMP(K) = 293.95 PRESS = 0.0 Etot = 451.1413 EKtot = 155.9654 EPtot = 295.1760 BOND = 57.2249 ANGLE = 96.4896 DIHED = 119.8061 1-4 NB = 58.9394 1-4 EEL = 0.0000 VDWAALS = -37.2839 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2290 TIME(PS) = 2.290 TEMP(K) = 301.17 PRESS = 0.0 Etot = 449.6632 EKtot = 159.7931 EPtot = 289.8701 BOND = 59.9910 ANGLE = 99.1218 DIHED = 114.1466 1-4 NB = 54.6501 1-4 EEL = 0.0000 VDWAALS = -38.0394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 2.300 TEMP(K) = 302.43 PRESS = 0.0 Etot = 448.1315 EKtot = 160.4651 EPtot = 287.6664 BOND = 58.1869 ANGLE = 98.9743 DIHED = 112.7198 1-4 NB = 54.2113 1-4 EEL = 0.0000 VDWAALS = -36.4259 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2310 TIME(PS) = 2.310 TEMP(K) = 294.67 PRESS = 0.0 Etot = 445.6357 EKtot = 156.3460 EPtot = 289.2897 BOND = 50.9924 ANGLE = 101.5703 DIHED = 117.9932 1-4 NB = 56.0812 1-4 EEL = 0.0000 VDWAALS = -37.3474 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2320 TIME(PS) = 2.320 TEMP(K) = 295.81 PRESS = 0.0 Etot = 450.1727 EKtot = 156.9523 EPtot = 293.2204 BOND = 59.9038 ANGLE = 101.4452 DIHED = 114.7802 1-4 NB = 56.7616 1-4 EEL = 0.0000 VDWAALS = -39.6703 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2330 TIME(PS) = 2.330 TEMP(K) = 309.51 PRESS = 0.0 Etot = 452.1712 EKtot = 164.2199 EPtot = 287.9513 BOND = 65.3446 ANGLE = 96.9947 DIHED = 113.6874 1-4 NB = 51.2066 1-4 EEL = 0.0000 VDWAALS = -39.2821 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2340 TIME(PS) = 2.340 TEMP(K) = 298.66 PRESS = 0.0 Etot = 452.1254 EKtot = 158.4611 EPtot = 293.6643 BOND = 69.3792 ANGLE = 97.2438 DIHED = 111.9651 1-4 NB = 53.7082 1-4 EEL = 0.0000 VDWAALS = -38.6321 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2350 TIME(PS) = 2.350 TEMP(K) = 282.10 PRESS = 0.0 Etot = 449.5949 EKtot = 149.6769 EPtot = 299.9180 BOND = 62.7555 ANGLE = 101.6606 DIHED = 116.7823 1-4 NB = 56.7388 1-4 EEL = 0.0000 VDWAALS = -38.0191 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2360 TIME(PS) = 2.360 TEMP(K) = 317.58 PRESS = 0.0 Etot = 451.3290 EKtot = 168.5013 EPtot = 282.8276 BOND = 50.8638 ANGLE = 101.6332 DIHED = 115.5625 1-4 NB = 57.6661 1-4 EEL = 0.0000 VDWAALS = -42.8981 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2370 TIME(PS) = 2.370 TEMP(K) = 307.19 PRESS = 0.0 Etot = 450.8368 EKtot = 162.9905 EPtot = 287.8463 BOND = 55.3089 ANGLE = 99.2835 DIHED = 118.0817 1-4 NB = 57.6928 1-4 EEL = 0.0000 VDWAALS = -42.5206 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2380 TIME(PS) = 2.380 TEMP(K) = 305.51 PRESS = 0.0 Etot = 448.5080 EKtot = 162.0967 EPtot = 286.4113 BOND = 69.0300 ANGLE = 89.7024 DIHED = 116.9338 1-4 NB = 53.8623 1-4 EEL = 0.0000 VDWAALS = -43.1172 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2390 TIME(PS) = 2.390 TEMP(K) = 306.78 PRESS = 0.0 Etot = 446.6297 EKtot = 162.7720 EPtot = 283.8578 BOND = 64.2041 ANGLE = 86.2047 DIHED = 117.3280 1-4 NB = 55.3939 1-4 EEL = 0.0000 VDWAALS = -39.2729 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) = 308.32 PRESS = 0.0 Etot = 447.5862 EKtot = 163.5883 EPtot = 283.9979 BOND = 60.6422 ANGLE = 89.0248 DIHED = 117.8919 1-4 NB = 56.8484 1-4 EEL = 0.0000 VDWAALS = -40.4094 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2410 TIME(PS) = 2.410 TEMP(K) = 303.47 PRESS = 0.0 Etot = 445.7013 EKtot = 161.0174 EPtot = 284.6838 BOND = 53.7094 ANGLE = 101.8982 DIHED = 113.8512 1-4 NB = 53.7615 1-4 EEL = 0.0000 VDWAALS = -38.5365 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2420 TIME(PS) = 2.420 TEMP(K) = 290.31 PRESS = 0.0 Etot = 446.8085 EKtot = 154.0346 EPtot = 292.7739 BOND = 60.1034 ANGLE = 98.2223 DIHED = 118.9075 1-4 NB = 52.1749 1-4 EEL = 0.0000 VDWAALS = -36.6341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2430 TIME(PS) = 2.430 TEMP(K) = 299.33 PRESS = 0.0 Etot = 445.3548 EKtot = 158.8196 EPtot = 286.5352 BOND = 70.1593 ANGLE = 91.6274 DIHED = 110.8211 1-4 NB = 51.5432 1-4 EEL = 0.0000 VDWAALS = -37.6159 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2440 TIME(PS) = 2.440 TEMP(K) = 286.29 PRESS = 0.0 Etot = 442.8729 EKtot = 151.9003 EPtot = 290.9725 BOND = 69.6988 ANGLE = 95.1707 DIHED = 116.5434 1-4 NB = 52.3064 1-4 EEL = 0.0000 VDWAALS = -42.7467 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2450 TIME(PS) = 2.450 TEMP(K) = 307.78 PRESS = 0.0 Etot = 442.1972 EKtot = 163.3009 EPtot = 278.8963 BOND = 59.1828 ANGLE = 92.7229 DIHED = 115.5285 1-4 NB = 54.2877 1-4 EEL = 0.0000 VDWAALS = -42.8256 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2460 TIME(PS) = 2.460 TEMP(K) = 294.32 PRESS = 0.0 Etot = 444.1386 EKtot = 156.1595 EPtot = 287.9791 BOND = 61.7101 ANGLE = 97.1888 DIHED = 111.4952 1-4 NB = 57.2305 1-4 EEL = 0.0000 VDWAALS = -39.6455 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2470 TIME(PS) = 2.470 TEMP(K) = 286.71 PRESS = 0.0 Etot = 443.3870 EKtot = 152.1252 EPtot = 291.2618 BOND = 67.0869 ANGLE = 91.2044 DIHED = 113.5779 1-4 NB = 56.3255 1-4 EEL = 0.0000 VDWAALS = -36.9329 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2480 TIME(PS) = 2.480 TEMP(K) = 289.50 PRESS = 0.0 Etot = 439.6242 EKtot = 153.6049 EPtot = 286.0193 BOND = 69.3186 ANGLE = 87.2944 DIHED = 112.8518 1-4 NB = 54.7278 1-4 EEL = 0.0000 VDWAALS = -38.1733 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2490 TIME(PS) = 2.490 TEMP(K) = 274.02 PRESS = 0.0 Etot = 436.6112 EKtot = 145.3912 EPtot = 291.2200 BOND = 66.4640 ANGLE = 92.3627 DIHED = 113.2378 1-4 NB = 57.4016 1-4 EEL = 0.0000 VDWAALS = -38.2461 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 2.500 TEMP(K) = 299.67 PRESS = 0.0 Etot = 441.5515 EKtot = 159.0003 EPtot = 282.5512 BOND = 58.0954 ANGLE = 102.8581 DIHED = 109.7876 1-4 NB = 52.9687 1-4 EEL = 0.0000 VDWAALS = -41.1587 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2510 TIME(PS) = 2.510 TEMP(K) = 281.97 PRESS = 0.0 Etot = 438.5893 EKtot = 149.6058 EPtot = 288.9834 BOND = 62.0956 ANGLE = 95.1176 DIHED = 115.2689 1-4 NB = 55.8656 1-4 EEL = 0.0000 VDWAALS = -39.3643 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2520 TIME(PS) = 2.520 TEMP(K) = 291.47 PRESS = 0.0 Etot = 439.6718 EKtot = 154.6486 EPtot = 285.0232 BOND = 59.2408 ANGLE = 90.4020 DIHED = 115.3863 1-4 NB = 56.0870 1-4 EEL = 0.0000 VDWAALS = -36.0930 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2530 TIME(PS) = 2.530 TEMP(K) = 282.59 PRESS = 0.0 Etot = 441.1285 EKtot = 149.9378 EPtot = 291.1908 BOND = 69.3372 ANGLE = 87.4718 DIHED = 116.7981 1-4 NB = 55.2233 1-4 EEL = 0.0000 VDWAALS = -37.6397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2540 TIME(PS) = 2.540 TEMP(K) = 280.95 PRESS = 0.0 Etot = 441.9203 EKtot = 149.0665 EPtot = 292.8538 BOND = 67.6155 ANGLE = 88.3731 DIHED = 116.2660 1-4 NB = 54.2730 1-4 EEL = 0.0000 VDWAALS = -33.6739 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2550 TIME(PS) = 2.550 TEMP(K) = 275.39 PRESS = 0.0 Etot = 444.0792 EKtot = 146.1178 EPtot = 297.9614 BOND = 64.6395 ANGLE = 97.2354 DIHED = 113.9602 1-4 NB = 55.5677 1-4 EEL = 0.0000 VDWAALS = -33.4414 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2560 TIME(PS) = 2.560 TEMP(K) = 306.93 PRESS = 0.0 Etot = 445.0624 EKtot = 162.8492 EPtot = 282.2132 BOND = 57.1024 ANGLE = 85.3977 DIHED = 119.8845 1-4 NB = 55.5522 1-4 EEL = 0.0000 VDWAALS = -35.7235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2570 TIME(PS) = 2.570 TEMP(K) = 289.36 PRESS = 0.0 Etot = 447.2896 EKtot = 153.5304 EPtot = 293.7592 BOND = 67.0333 ANGLE = 101.9281 DIHED = 116.4431 1-4 NB = 52.8905 1-4 EEL = 0.0000 VDWAALS = -44.5359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2580 TIME(PS) = 2.580 TEMP(K) = 285.90 PRESS = 0.0 Etot = 448.0507 EKtot = 151.6909 EPtot = 296.3598 BOND = 77.0071 ANGLE = 92.6217 DIHED = 117.9508 1-4 NB = 50.5850 1-4 EEL = 0.0000 VDWAALS = -41.8047 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2590 TIME(PS) = 2.590 TEMP(K) = 287.40 PRESS = 0.0 Etot = 447.7186 EKtot = 152.4910 EPtot = 295.2276 BOND = 75.8204 ANGLE = 90.5106 DIHED = 116.5564 1-4 NB = 50.0459 1-4 EEL = 0.0000 VDWAALS = -37.7057 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) = 296.56 PRESS = 0.0 Etot = 443.9243 EKtot = 157.3512 EPtot = 286.5731 BOND = 62.6706 ANGLE = 92.0716 DIHED = 116.5924 1-4 NB = 52.6367 1-4 EEL = 0.0000 VDWAALS = -37.3982 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2610 TIME(PS) = 2.610 TEMP(K) = 272.82 PRESS = 0.0 Etot = 443.1595 EKtot = 144.7544 EPtot = 298.4051 BOND = 70.2223 ANGLE = 96.4676 DIHED = 115.1610 1-4 NB = 54.6741 1-4 EEL = 0.0000 VDWAALS = -38.1198 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2620 TIME(PS) = 2.620 TEMP(K) = 273.29 PRESS = 0.0 Etot = 440.2339 EKtot = 145.0026 EPtot = 295.2313 BOND = 68.8711 ANGLE = 97.5389 DIHED = 115.1986 1-4 NB = 51.7354 1-4 EEL = 0.0000 VDWAALS = -38.1127 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2630 TIME(PS) = 2.630 TEMP(K) = 265.38 PRESS = 0.0 Etot = 442.9567 EKtot = 140.8056 EPtot = 302.1511 BOND = 77.7019 ANGLE = 91.1042 DIHED = 117.4123 1-4 NB = 50.0635 1-4 EEL = 0.0000 VDWAALS = -34.1307 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2640 TIME(PS) = 2.640 TEMP(K) = 295.88 PRESS = 0.0 Etot = 443.8528 EKtot = 156.9870 EPtot = 286.8659 BOND = 60.4737 ANGLE = 103.7204 DIHED = 115.0352 1-4 NB = 49.0812 1-4 EEL = 0.0000 VDWAALS = -41.4446 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2650 TIME(PS) = 2.650 TEMP(K) = 291.84 PRESS = 0.0 Etot = 446.3646 EKtot = 154.8444 EPtot = 291.5202 BOND = 57.5633 ANGLE = 101.4289 DIHED = 118.7693 1-4 NB = 52.6536 1-4 EEL = 0.0000 VDWAALS = -38.8949 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2660 TIME(PS) = 2.660 TEMP(K) = 286.27 PRESS = 0.0 Etot = 444.7555 EKtot = 151.8897 EPtot = 292.8658 BOND = 59.0591 ANGLE = 99.6865 DIHED = 117.7975 1-4 NB = 53.4821 1-4 EEL = 0.0000 VDWAALS = -37.1593 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2670 TIME(PS) = 2.670 TEMP(K) = 280.60 PRESS = 0.0 Etot = 446.7026 EKtot = 148.8801 EPtot = 297.8225 BOND = 71.5011 ANGLE = 91.8852 DIHED = 118.8320 1-4 NB = 51.8307 1-4 EEL = 0.0000 VDWAALS = -36.2264 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2680 TIME(PS) = 2.680 TEMP(K) = 286.73 PRESS = 0.0 Etot = 448.1292 EKtot = 152.1315 EPtot = 295.9977 BOND = 61.8138 ANGLE = 101.3885 DIHED = 118.2668 1-4 NB = 52.6160 1-4 EEL = 0.0000 VDWAALS = -38.0873 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2690 TIME(PS) = 2.690 TEMP(K) = 306.98 PRESS = 0.0 Etot = 448.7817 EKtot = 162.8754 EPtot = 285.9063 BOND = 56.3395 ANGLE = 93.0270 DIHED = 116.7849 1-4 NB = 56.2412 1-4 EEL = 0.0000 VDWAALS = -36.4863 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 2.700 TEMP(K) = 298.11 PRESS = 0.0 Etot = 448.4728 EKtot = 158.1693 EPtot = 290.3035 BOND = 56.8230 ANGLE = 100.1104 DIHED = 121.7921 1-4 NB = 54.6677 1-4 EEL = 0.0000 VDWAALS = -43.0897 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2710 TIME(PS) = 2.710 TEMP(K) = 302.21 PRESS = 0.0 Etot = 443.6630 EKtot = 160.3475 EPtot = 283.3155 BOND = 64.6771 ANGLE = 88.0908 DIHED = 115.2655 1-4 NB = 54.3113 1-4 EEL = 0.0000 VDWAALS = -39.0292 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2720 TIME(PS) = 2.720 TEMP(K) = 290.49 PRESS = 0.0 Etot = 442.2316 EKtot = 154.1279 EPtot = 288.1037 BOND = 63.3435 ANGLE = 97.3083 DIHED = 114.4442 1-4 NB = 53.7854 1-4 EEL = 0.0000 VDWAALS = -40.7777 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2730 TIME(PS) = 2.730 TEMP(K) = 282.72 PRESS = 0.0 Etot = 444.2155 EKtot = 150.0045 EPtot = 294.2110 BOND = 58.2992 ANGLE = 99.1275 DIHED = 116.1192 1-4 NB = 56.8739 1-4 EEL = 0.0000 VDWAALS = -36.2088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2740 TIME(PS) = 2.740 TEMP(K) = 290.63 PRESS = 0.0 Etot = 446.5723 EKtot = 154.2042 EPtot = 292.3681 BOND = 66.7626 ANGLE = 89.7658 DIHED = 116.4722 1-4 NB = 57.0598 1-4 EEL = 0.0000 VDWAALS = -37.6923 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2750 TIME(PS) = 2.750 TEMP(K) = 291.38 PRESS = 0.0 Etot = 449.8178 EKtot = 154.6009 EPtot = 295.2169 BOND = 65.7977 ANGLE = 100.4430 DIHED = 116.3778 1-4 NB = 55.0765 1-4 EEL = 0.0000 VDWAALS = -42.4781 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2760 TIME(PS) = 2.760 TEMP(K) = 296.90 PRESS = 0.0 Etot = 453.1439 EKtot = 157.5281 EPtot = 295.6158 BOND = 64.1852 ANGLE = 97.9661 DIHED = 117.9596 1-4 NB = 53.3650 1-4 EEL = 0.0000 VDWAALS = -37.8601 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2770 TIME(PS) = 2.770 TEMP(K) = 291.85 PRESS = 0.0 Etot = 453.3107 EKtot = 154.8503 EPtot = 298.4604 BOND = 66.4876 ANGLE = 108.7534 DIHED = 115.3543 1-4 NB = 50.0439 1-4 EEL = 0.0000 VDWAALS = -42.1789 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2780 TIME(PS) = 2.780 TEMP(K) = 279.87 PRESS = 0.0 Etot = 453.3982 EKtot = 148.4937 EPtot = 304.9045 BOND = 68.5187 ANGLE = 106.2474 DIHED = 116.5928 1-4 NB = 53.6138 1-4 EEL = 0.0000 VDWAALS = -40.0682 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2790 TIME(PS) = 2.790 TEMP(K) = 291.16 PRESS = 0.0 Etot = 453.8092 EKtot = 154.4862 EPtot = 299.3230 BOND = 74.5732 ANGLE = 96.3600 DIHED = 115.7180 1-4 NB = 52.8001 1-4 EEL = 0.0000 VDWAALS = -40.1283 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) = 283.68 PRESS = 0.0 Etot = 453.9005 EKtot = 150.5156 EPtot = 303.3849 BOND = 67.3436 ANGLE = 98.7318 DIHED = 117.0833 1-4 NB = 54.5221 1-4 EEL = 0.0000 VDWAALS = -34.2961 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2810 TIME(PS) = 2.810 TEMP(K) = 302.19 PRESS = 0.0 Etot = 455.8053 EKtot = 160.3374 EPtot = 295.4679 BOND = 61.9402 ANGLE = 96.0338 DIHED = 116.0212 1-4 NB = 55.9564 1-4 EEL = 0.0000 VDWAALS = -34.4836 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2820 TIME(PS) = 2.820 TEMP(K) = 310.15 PRESS = 0.0 Etot = 455.2324 EKtot = 164.5621 EPtot = 290.6703 BOND = 53.6254 ANGLE = 97.5553 DIHED = 119.1864 1-4 NB = 56.8409 1-4 EEL = 0.0000 VDWAALS = -36.5377 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2830 TIME(PS) = 2.830 TEMP(K) = 299.06 PRESS = 0.0 Etot = 455.4674 EKtot = 158.6766 EPtot = 296.7909 BOND = 56.0472 ANGLE = 108.8051 DIHED = 117.8841 1-4 NB = 54.8226 1-4 EEL = 0.0000 VDWAALS = -40.7680 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2840 TIME(PS) = 2.840 TEMP(K) = 296.43 PRESS = 0.0 Etot = 454.8789 EKtot = 157.2778 EPtot = 297.6011 BOND = 72.6546 ANGLE = 93.1730 DIHED = 115.6500 1-4 NB = 54.4801 1-4 EEL = 0.0000 VDWAALS = -38.3566 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2850 TIME(PS) = 2.850 TEMP(K) = 294.83 PRESS = 0.0 Etot = 454.4163 EKtot = 156.4316 EPtot = 297.9848 BOND = 66.5790 ANGLE = 93.8883 DIHED = 122.4213 1-4 NB = 55.1094 1-4 EEL = 0.0000 VDWAALS = -40.0132 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2860 TIME(PS) = 2.860 TEMP(K) = 320.06 PRESS = 0.0 Etot = 455.3369 EKtot = 169.8182 EPtot = 285.5187 BOND = 51.7162 ANGLE = 96.3158 DIHED = 116.1594 1-4 NB = 58.4242 1-4 EEL = 0.0000 VDWAALS = -37.0969 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2870 TIME(PS) = 2.870 TEMP(K) = 318.52 PRESS = 0.0 Etot = 452.0805 EKtot = 169.0023 EPtot = 283.0782 BOND = 52.6670 ANGLE = 92.2355 DIHED = 119.9690 1-4 NB = 56.9217 1-4 EEL = 0.0000 VDWAALS = -38.7150 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2880 TIME(PS) = 2.880 TEMP(K) = 288.21 PRESS = 0.0 Etot = 452.1744 EKtot = 152.9160 EPtot = 299.2584 BOND = 78.3468 ANGLE = 91.2382 DIHED = 118.8213 1-4 NB = 51.2391 1-4 EEL = 0.0000 VDWAALS = -40.3872 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2890 TIME(PS) = 2.890 TEMP(K) = 312.32 PRESS = 0.0 Etot = 454.3164 EKtot = 165.7089 EPtot = 288.6075 BOND = 73.1732 ANGLE = 84.4203 DIHED = 116.2071 1-4 NB = 54.3666 1-4 EEL = 0.0000 VDWAALS = -39.5596 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 2.900 TEMP(K) = 330.28 PRESS = 0.0 Etot = 453.8178 EKtot = 175.2397 EPtot = 278.5781 BOND = 54.5898 ANGLE = 94.9785 DIHED = 117.6024 1-4 NB = 54.9409 1-4 EEL = 0.0000 VDWAALS = -43.5336 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2910 TIME(PS) = 2.910 TEMP(K) = 291.43 PRESS = 0.0 Etot = 455.7671 EKtot = 154.6274 EPtot = 301.1396 BOND = 62.0671 ANGLE = 99.8258 DIHED = 119.5764 1-4 NB = 58.2295 1-4 EEL = 0.0000 VDWAALS = -38.5592 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2920 TIME(PS) = 2.920 TEMP(K) = 280.92 PRESS = 0.0 Etot = 451.8827 EKtot = 149.0481 EPtot = 302.8347 BOND = 66.5250 ANGLE = 103.5708 DIHED = 121.0354 1-4 NB = 52.2851 1-4 EEL = 0.0000 VDWAALS = -40.5817 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2930 TIME(PS) = 2.930 TEMP(K) = 257.17 PRESS = 0.0 Etot = 450.2215 EKtot = 136.4504 EPtot = 313.7711 BOND = 73.0857 ANGLE = 93.8977 DIHED = 123.4178 1-4 NB = 54.0066 1-4 EEL = 0.0000 VDWAALS = -30.6367 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2940 TIME(PS) = 2.940 TEMP(K) = 282.50 PRESS = 0.0 Etot = 449.7737 EKtot = 149.8889 EPtot = 299.8848 BOND = 63.3568 ANGLE = 98.8646 DIHED = 122.0740 1-4 NB = 53.6431 1-4 EEL = 0.0000 VDWAALS = -38.0537 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2950 TIME(PS) = 2.950 TEMP(K) = 295.48 PRESS = 0.0 Etot = 453.0536 EKtot = 156.7776 EPtot = 296.2760 BOND = 50.5914 ANGLE = 99.0966 DIHED = 123.5494 1-4 NB = 56.9524 1-4 EEL = 0.0000 VDWAALS = -33.9138 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2960 TIME(PS) = 2.960 TEMP(K) = 294.66 PRESS = 0.0 Etot = 453.6420 EKtot = 156.3414 EPtot = 297.3006 BOND = 62.0328 ANGLE = 98.4795 DIHED = 122.9685 1-4 NB = 51.5137 1-4 EEL = 0.0000 VDWAALS = -37.6940 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2970 TIME(PS) = 2.970 TEMP(K) = 304.43 PRESS = 0.0 Etot = 457.4376 EKtot = 161.5261 EPtot = 295.9115 BOND = 74.5624 ANGLE = 89.9018 DIHED = 120.1848 1-4 NB = 52.9901 1-4 EEL = 0.0000 VDWAALS = -41.7277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2980 TIME(PS) = 2.980 TEMP(K) = 285.84 PRESS = 0.0 Etot = 456.3512 EKtot = 151.6635 EPtot = 304.6878 BOND = 69.6528 ANGLE = 92.5274 DIHED = 125.0419 1-4 NB = 56.9646 1-4 EEL = 0.0000 VDWAALS = -39.4990 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2990 TIME(PS) = 2.990 TEMP(K) = 273.78 PRESS = 0.0 Etot = 455.4148 EKtot = 145.2609 EPtot = 310.1539 BOND = 56.9273 ANGLE = 113.7196 DIHED = 121.6320 1-4 NB = 58.6298 1-4 EEL = 0.0000 VDWAALS = -40.7548 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.1829 KE Rot = 0.0449 C.O.M. Vel = 0.017626 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) = 295.85 PRESS = 0.0 Etot = 455.4107 EKtot = 156.9700 EPtot = 298.4407 BOND = 51.3540 ANGLE = 102.7563 DIHED = 121.1124 1-4 NB = 56.9252 1-4 EEL = 0.0000 VDWAALS = -33.7071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3010 TIME(PS) = 3.010 TEMP(K) = 287.79 PRESS = 0.0 Etot = 455.7225 EKtot = 152.6965 EPtot = 303.0259 BOND = 66.5818 ANGLE = 106.0281 DIHED = 120.1599 1-4 NB = 53.9829 1-4 EEL = 0.0000 VDWAALS = -43.7267 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3020 TIME(PS) = 3.020 TEMP(K) = 305.42 PRESS = 0.0 Etot = 453.9322 EKtot = 162.0484 EPtot = 291.8838 BOND = 51.7237 ANGLE = 91.7023 DIHED = 123.3574 1-4 NB = 55.4933 1-4 EEL = 0.0000 VDWAALS = -30.3931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3030 TIME(PS) = 3.030 TEMP(K) = 292.58 PRESS = 0.0 Etot = 454.3588 EKtot = 155.2372 EPtot = 299.1215 BOND = 58.8691 ANGLE = 105.5457 DIHED = 121.5561 1-4 NB = 54.4566 1-4 EEL = 0.0000 VDWAALS = -41.3059 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3040 TIME(PS) = 3.040 TEMP(K) = 287.78 PRESS = 0.0 Etot = 451.9834 EKtot = 152.6898 EPtot = 299.2935 BOND = 63.6701 ANGLE = 98.9356 DIHED = 118.4639 1-4 NB = 53.5946 1-4 EEL = 0.0000 VDWAALS = -35.3706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3050 TIME(PS) = 3.050 TEMP(K) = 293.10 PRESS = 0.0 Etot = 449.0996 EKtot = 155.5111 EPtot = 293.5885 BOND = 57.6083 ANGLE = 95.7758 DIHED = 120.2306 1-4 NB = 55.1317 1-4 EEL = 0.0000 VDWAALS = -35.1578 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3060 TIME(PS) = 3.060 TEMP(K) = 297.26 PRESS = 0.0 Etot = 450.2218 EKtot = 157.7217 EPtot = 292.5001 BOND = 59.9937 ANGLE = 87.8421 DIHED = 123.6973 1-4 NB = 56.9777 1-4 EEL = 0.0000 VDWAALS = -36.0107 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3070 TIME(PS) = 3.070 TEMP(K) = 269.42 PRESS = 0.0 Etot = 446.9971 EKtot = 142.9507 EPtot = 304.0463 BOND = 67.0968 ANGLE = 99.0225 DIHED = 119.8725 1-4 NB = 56.6259 1-4 EEL = 0.0000 VDWAALS = -38.5715 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3080 TIME(PS) = 3.080 TEMP(K) = 269.34 PRESS = 0.0 Etot = 443.6465 EKtot = 142.9072 EPtot = 300.7393 BOND = 62.9958 ANGLE = 98.4369 DIHED = 120.7297 1-4 NB = 56.5012 1-4 EEL = 0.0000 VDWAALS = -37.9243 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3090 TIME(PS) = 3.090 TEMP(K) = 259.92 PRESS = 0.0 Etot = 443.9603 EKtot = 137.9095 EPtot = 306.0508 BOND = 65.9513 ANGLE = 98.1300 DIHED = 121.6861 1-4 NB = 55.5888 1-4 EEL = 0.0000 VDWAALS = -35.3054 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 3.100 TEMP(K) = 285.95 PRESS = 0.0 Etot = 444.6043 EKtot = 151.7199 EPtot = 292.8844 BOND = 60.7963 ANGLE = 91.4105 DIHED = 121.7861 1-4 NB = 55.1840 1-4 EEL = 0.0000 VDWAALS = -36.2926 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3110 TIME(PS) = 3.110 TEMP(K) = 299.74 PRESS = 0.0 Etot = 445.4900 EKtot = 159.0359 EPtot = 286.4541 BOND = 65.1165 ANGLE = 84.9308 DIHED = 120.6686 1-4 NB = 52.9722 1-4 EEL = 0.0000 VDWAALS = -37.2340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3120 TIME(PS) = 3.120 TEMP(K) = 291.58 PRESS = 0.0 Etot = 444.8043 EKtot = 154.7067 EPtot = 290.0977 BOND = 70.0397 ANGLE = 78.5965 DIHED = 123.3967 1-4 NB = 51.8381 1-4 EEL = 0.0000 VDWAALS = -33.7732 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3130 TIME(PS) = 3.130 TEMP(K) = 266.24 PRESS = 0.0 Etot = 443.4623 EKtot = 141.2604 EPtot = 302.2019 BOND = 67.4337 ANGLE = 92.2552 DIHED = 125.0372 1-4 NB = 54.5715 1-4 EEL = 0.0000 VDWAALS = -37.0956 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3140 TIME(PS) = 3.140 TEMP(K) = 281.72 PRESS = 0.0 Etot = 445.2424 EKtot = 149.4765 EPtot = 295.7660 BOND = 56.1840 ANGLE = 92.9458 DIHED = 124.0596 1-4 NB = 55.8079 1-4 EEL = 0.0000 VDWAALS = -33.2315 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3150 TIME(PS) = 3.150 TEMP(K) = 301.96 PRESS = 0.0 Etot = 446.7841 EKtot = 160.2143 EPtot = 286.5698 BOND = 58.7112 ANGLE = 92.4580 DIHED = 121.6232 1-4 NB = 53.0139 1-4 EEL = 0.0000 VDWAALS = -39.2364 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3160 TIME(PS) = 3.160 TEMP(K) = 290.91 PRESS = 0.0 Etot = 445.1867 EKtot = 154.3515 EPtot = 290.8352 BOND = 61.9691 ANGLE = 89.9735 DIHED = 120.7112 1-4 NB = 51.6885 1-4 EEL = 0.0000 VDWAALS = -33.5071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3170 TIME(PS) = 3.170 TEMP(K) = 296.65 PRESS = 0.0 Etot = 445.1109 EKtot = 157.3962 EPtot = 287.7147 BOND = 57.7359 ANGLE = 86.4267 DIHED = 124.8157 1-4 NB = 54.0251 1-4 EEL = 0.0000 VDWAALS = -35.2887 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3180 TIME(PS) = 3.180 TEMP(K) = 259.88 PRESS = 0.0 Etot = 443.5847 EKtot = 137.8867 EPtot = 305.6980 BOND = 68.3819 ANGLE = 95.2599 DIHED = 120.2976 1-4 NB = 57.4450 1-4 EEL = 0.0000 VDWAALS = -35.6863 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3190 TIME(PS) = 3.190 TEMP(K) = 277.64 PRESS = 0.0 Etot = 442.6323 EKtot = 147.3113 EPtot = 295.3210 BOND = 65.2343 ANGLE = 88.7151 DIHED = 120.8954 1-4 NB = 58.6566 1-4 EEL = 0.0000 VDWAALS = -38.1804 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) = 295.01 PRESS = 0.0 Etot = 440.4820 EKtot = 156.5240 EPtot = 283.9581 BOND = 64.7833 ANGLE = 80.4935 DIHED = 117.6090 1-4 NB = 56.6372 1-4 EEL = 0.0000 VDWAALS = -35.5650 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3210 TIME(PS) = 3.210 TEMP(K) = 287.79 PRESS = 0.0 Etot = 439.0747 EKtot = 152.6966 EPtot = 286.3781 BOND = 63.8699 ANGLE = 89.6220 DIHED = 117.6339 1-4 NB = 54.3037 1-4 EEL = 0.0000 VDWAALS = -39.0513 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3220 TIME(PS) = 3.220 TEMP(K) = 276.42 PRESS = 0.0 Etot = 438.2946 EKtot = 146.6634 EPtot = 291.6313 BOND = 60.6710 ANGLE = 91.8880 DIHED = 123.2542 1-4 NB = 55.3281 1-4 EEL = 0.0000 VDWAALS = -39.5101 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3230 TIME(PS) = 3.230 TEMP(K) = 283.63 PRESS = 0.0 Etot = 439.6750 EKtot = 150.4900 EPtot = 289.1850 BOND = 68.2238 ANGLE = 90.0596 DIHED = 116.8473 1-4 NB = 54.2071 1-4 EEL = 0.0000 VDWAALS = -40.1528 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3240 TIME(PS) = 3.240 TEMP(K) = 259.43 PRESS = 0.0 Etot = 440.5309 EKtot = 137.6500 EPtot = 302.8809 BOND = 67.5514 ANGLE = 97.2200 DIHED = 119.5593 1-4 NB = 56.5690 1-4 EEL = 0.0000 VDWAALS = -38.0187 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3250 TIME(PS) = 3.250 TEMP(K) = 307.17 PRESS = 0.0 Etot = 441.8865 EKtot = 162.9806 EPtot = 278.9059 BOND = 57.8908 ANGLE = 89.4704 DIHED = 115.1695 1-4 NB = 53.3283 1-4 EEL = 0.0000 VDWAALS = -36.9531 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3260 TIME(PS) = 3.260 TEMP(K) = 240.86 PRESS = 0.0 Etot = 438.1866 EKtot = 127.7972 EPtot = 310.3893 BOND = 63.2984 ANGLE = 104.4826 DIHED = 120.2982 1-4 NB = 55.5545 1-4 EEL = 0.0000 VDWAALS = -33.2443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3270 TIME(PS) = 3.270 TEMP(K) = 286.53 PRESS = 0.0 Etot = 439.7046 EKtot = 152.0273 EPtot = 287.6773 BOND = 52.2369 ANGLE = 96.6306 DIHED = 116.7915 1-4 NB = 55.1736 1-4 EEL = 0.0000 VDWAALS = -33.1553 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3280 TIME(PS) = 3.280 TEMP(K) = 277.55 PRESS = 0.0 Etot = 438.0346 EKtot = 147.2646 EPtot = 290.7700 BOND = 55.2483 ANGLE = 99.4414 DIHED = 117.1859 1-4 NB = 55.2010 1-4 EEL = 0.0000 VDWAALS = -36.3066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3290 TIME(PS) = 3.290 TEMP(K) = 263.75 PRESS = 0.0 Etot = 435.1500 EKtot = 139.9428 EPtot = 295.2072 BOND = 55.1040 ANGLE = 103.5271 DIHED = 119.8947 1-4 NB = 53.6284 1-4 EEL = 0.0000 VDWAALS = -36.9471 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 3.300 TEMP(K) = 276.76 PRESS = 0.0 Etot = 436.2185 EKtot = 146.8415 EPtot = 289.3770 BOND = 64.4821 ANGLE = 87.8143 DIHED = 117.5062 1-4 NB = 56.3303 1-4 EEL = 0.0000 VDWAALS = -36.7560 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3310 TIME(PS) = 3.310 TEMP(K) = 276.29 PRESS = 0.0 Etot = 437.2127 EKtot = 146.5966 EPtot = 290.6161 BOND = 51.0050 ANGLE = 87.9314 DIHED = 125.8735 1-4 NB = 58.6973 1-4 EEL = 0.0000 VDWAALS = -32.8911 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3320 TIME(PS) = 3.320 TEMP(K) = 270.75 PRESS = 0.0 Etot = 434.6327 EKtot = 143.6563 EPtot = 290.9764 BOND = 51.5473 ANGLE = 98.4700 DIHED = 117.5669 1-4 NB = 57.4638 1-4 EEL = 0.0000 VDWAALS = -34.0717 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3330 TIME(PS) = 3.330 TEMP(K) = 277.26 PRESS = 0.0 Etot = 436.3202 EKtot = 147.1095 EPtot = 289.2107 BOND = 56.4649 ANGLE = 90.6454 DIHED = 120.6810 1-4 NB = 54.4920 1-4 EEL = 0.0000 VDWAALS = -33.0726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3340 TIME(PS) = 3.340 TEMP(K) = 281.34 PRESS = 0.0 Etot = 436.3238 EKtot = 149.2718 EPtot = 287.0519 BOND = 67.0378 ANGLE = 87.9240 DIHED = 119.6930 1-4 NB = 49.9870 1-4 EEL = 0.0000 VDWAALS = -37.5899 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3350 TIME(PS) = 3.350 TEMP(K) = 288.26 PRESS = 0.0 Etot = 434.9505 EKtot = 152.9440 EPtot = 282.0065 BOND = 60.6567 ANGLE = 88.9462 DIHED = 117.6031 1-4 NB = 52.4413 1-4 EEL = 0.0000 VDWAALS = -37.6408 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3360 TIME(PS) = 3.360 TEMP(K) = 290.07 PRESS = 0.0 Etot = 434.9153 EKtot = 153.9044 EPtot = 281.0109 BOND = 47.9887 ANGLE = 93.4509 DIHED = 125.0395 1-4 NB = 52.4009 1-4 EEL = 0.0000 VDWAALS = -37.8691 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3370 TIME(PS) = 3.370 TEMP(K) = 269.42 PRESS = 0.0 Etot = 435.3564 EKtot = 142.9502 EPtot = 292.4062 BOND = 57.8445 ANGLE = 99.7934 DIHED = 120.1238 1-4 NB = 53.0724 1-4 EEL = 0.0000 VDWAALS = -38.4279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3380 TIME(PS) = 3.380 TEMP(K) = 265.87 PRESS = 0.0 Etot = 435.0010 EKtot = 141.0644 EPtot = 293.9365 BOND = 58.3633 ANGLE = 96.1535 DIHED = 125.8807 1-4 NB = 50.0104 1-4 EEL = 0.0000 VDWAALS = -36.4714 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3390 TIME(PS) = 3.390 TEMP(K) = 246.88 PRESS = 0.0 Etot = 434.8669 EKtot = 130.9878 EPtot = 303.8790 BOND = 72.8890 ANGLE = 97.2143 DIHED = 122.9499 1-4 NB = 50.5676 1-4 EEL = 0.0000 VDWAALS = -39.7417 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) = 280.10 PRESS = 0.0 Etot = 432.0991 EKtot = 148.6133 EPtot = 283.4858 BOND = 57.7148 ANGLE = 88.2831 DIHED = 120.7639 1-4 NB = 52.4935 1-4 EEL = 0.0000 VDWAALS = -35.7695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3410 TIME(PS) = 3.410 TEMP(K) = 284.65 PRESS = 0.0 Etot = 431.3251 EKtot = 151.0274 EPtot = 280.2977 BOND = 53.0127 ANGLE = 91.7746 DIHED = 120.3561 1-4 NB = 55.5968 1-4 EEL = 0.0000 VDWAALS = -40.4424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3420 TIME(PS) = 3.420 TEMP(K) = 288.33 PRESS = 0.0 Etot = 431.7785 EKtot = 152.9821 EPtot = 278.7964 BOND = 54.2877 ANGLE = 78.2370 DIHED = 123.9556 1-4 NB = 56.4942 1-4 EEL = 0.0000 VDWAALS = -34.1780 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3430 TIME(PS) = 3.430 TEMP(K) = 271.22 PRESS = 0.0 Etot = 431.7461 EKtot = 143.9019 EPtot = 287.8443 BOND = 63.3771 ANGLE = 86.5622 DIHED = 120.5458 1-4 NB = 56.0416 1-4 EEL = 0.0000 VDWAALS = -38.6825 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3440 TIME(PS) = 3.440 TEMP(K) = 280.15 PRESS = 0.0 Etot = 430.7953 EKtot = 148.6423 EPtot = 282.1530 BOND = 57.2569 ANGLE = 86.3542 DIHED = 116.0510 1-4 NB = 57.7273 1-4 EEL = 0.0000 VDWAALS = -35.2363 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3450 TIME(PS) = 3.450 TEMP(K) = 277.16 PRESS = 0.0 Etot = 429.1641 EKtot = 147.0559 EPtot = 282.1081 BOND = 53.9208 ANGLE = 86.4454 DIHED = 119.5781 1-4 NB = 60.2232 1-4 EEL = 0.0000 VDWAALS = -38.0594 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3460 TIME(PS) = 3.460 TEMP(K) = 285.77 PRESS = 0.0 Etot = 431.3255 EKtot = 151.6215 EPtot = 279.7040 BOND = 51.2730 ANGLE = 92.3388 DIHED = 115.9478 1-4 NB = 60.1289 1-4 EEL = 0.0000 VDWAALS = -39.9845 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3470 TIME(PS) = 3.470 TEMP(K) = 254.15 PRESS = 0.0 Etot = 427.9724 EKtot = 134.8472 EPtot = 293.1252 BOND = 58.1660 ANGLE = 94.7330 DIHED = 121.8197 1-4 NB = 58.6845 1-4 EEL = 0.0000 VDWAALS = -40.2780 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3480 TIME(PS) = 3.480 TEMP(K) = 280.64 PRESS = 0.0 Etot = 426.3127 EKtot = 148.9012 EPtot = 277.4114 BOND = 55.3736 ANGLE = 87.6480 DIHED = 118.5563 1-4 NB = 54.7079 1-4 EEL = 0.0000 VDWAALS = -38.8744 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3490 TIME(PS) = 3.490 TEMP(K) = 276.63 PRESS = 0.0 Etot = 428.8793 EKtot = 146.7757 EPtot = 282.1036 BOND = 51.2544 ANGLE = 95.2150 DIHED = 117.4201 1-4 NB = 56.6496 1-4 EEL = 0.0000 VDWAALS = -38.4355 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 3.500 TEMP(K) = 268.65 PRESS = 0.0 Etot = 429.4345 EKtot = 142.5423 EPtot = 286.8922 BOND = 48.0661 ANGLE = 97.0648 DIHED = 119.4180 1-4 NB = 60.3153 1-4 EEL = 0.0000 VDWAALS = -37.9719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3510 TIME(PS) = 3.510 TEMP(K) = 275.90 PRESS = 0.0 Etot = 430.1552 EKtot = 146.3894 EPtot = 283.7658 BOND = 48.6436 ANGLE = 98.0345 DIHED = 118.7903 1-4 NB = 57.1348 1-4 EEL = 0.0000 VDWAALS = -38.8375 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3520 TIME(PS) = 3.520 TEMP(K) = 273.18 PRESS = 0.0 Etot = 435.0298 EKtot = 144.9419 EPtot = 290.0879 BOND = 65.7111 ANGLE = 86.1178 DIHED = 120.7431 1-4 NB = 54.5230 1-4 EEL = 0.0000 VDWAALS = -37.0071 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3530 TIME(PS) = 3.530 TEMP(K) = 279.94 PRESS = 0.0 Etot = 437.0028 EKtot = 148.5331 EPtot = 288.4696 BOND = 67.1035 ANGLE = 89.0654 DIHED = 118.5321 1-4 NB = 53.0407 1-4 EEL = 0.0000 VDWAALS = -39.2722 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3540 TIME(PS) = 3.540 TEMP(K) = 308.39 PRESS = 0.0 Etot = 436.8449 EKtot = 163.6257 EPtot = 273.2192 BOND = 57.8013 ANGLE = 77.7839 DIHED = 121.9671 1-4 NB = 54.5201 1-4 EEL = 0.0000 VDWAALS = -38.8532 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3550 TIME(PS) = 3.550 TEMP(K) = 274.11 PRESS = 0.0 Etot = 435.4038 EKtot = 145.4389 EPtot = 289.9649 BOND = 59.1823 ANGLE = 93.5999 DIHED = 118.3160 1-4 NB = 58.8470 1-4 EEL = 0.0000 VDWAALS = -39.9802 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3560 TIME(PS) = 3.560 TEMP(K) = 295.44 PRESS = 0.0 Etot = 438.2914 EKtot = 156.7570 EPtot = 281.5344 BOND = 61.5623 ANGLE = 84.0118 DIHED = 117.1609 1-4 NB = 55.9438 1-4 EEL = 0.0000 VDWAALS = -37.1446 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3570 TIME(PS) = 3.570 TEMP(K) = 280.45 PRESS = 0.0 Etot = 441.6211 EKtot = 148.8021 EPtot = 292.8190 BOND = 72.1684 ANGLE = 92.9179 DIHED = 114.9234 1-4 NB = 53.9894 1-4 EEL = 0.0000 VDWAALS = -41.1802 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3580 TIME(PS) = 3.580 TEMP(K) = 273.90 PRESS = 0.0 Etot = 443.0842 EKtot = 145.3285 EPtot = 297.7558 BOND = 73.2998 ANGLE = 86.3674 DIHED = 118.9309 1-4 NB = 57.6751 1-4 EEL = 0.0000 VDWAALS = -38.5174 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3590 TIME(PS) = 3.590 TEMP(K) = 289.63 PRESS = 0.0 Etot = 443.7350 EKtot = 153.6730 EPtot = 290.0620 BOND = 59.6822 ANGLE = 89.3302 DIHED = 118.4363 1-4 NB = 56.1197 1-4 EEL = 0.0000 VDWAALS = -33.5064 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) = 297.99 PRESS = 0.0 Etot = 443.6573 EKtot = 158.1079 EPtot = 285.5494 BOND = 51.0474 ANGLE = 102.4810 DIHED = 117.0554 1-4 NB = 52.3201 1-4 EEL = 0.0000 VDWAALS = -37.3544 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3610 TIME(PS) = 3.610 TEMP(K) = 286.06 PRESS = 0.0 Etot = 444.9194 EKtot = 151.7796 EPtot = 293.1398 BOND = 74.0865 ANGLE = 90.9827 DIHED = 112.6360 1-4 NB = 53.0072 1-4 EEL = 0.0000 VDWAALS = -37.5726 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3620 TIME(PS) = 3.620 TEMP(K) = 280.16 PRESS = 0.0 Etot = 445.6722 EKtot = 148.6487 EPtot = 297.0235 BOND = 70.8576 ANGLE = 97.7631 DIHED = 117.6673 1-4 NB = 51.3320 1-4 EEL = 0.0000 VDWAALS = -40.5965 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3630 TIME(PS) = 3.630 TEMP(K) = 290.18 PRESS = 0.0 Etot = 446.9437 EKtot = 153.9657 EPtot = 292.9780 BOND = 64.9855 ANGLE = 102.2711 DIHED = 112.6398 1-4 NB = 52.2824 1-4 EEL = 0.0000 VDWAALS = -39.2007 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3640 TIME(PS) = 3.640 TEMP(K) = 285.34 PRESS = 0.0 Etot = 449.7938 EKtot = 151.3934 EPtot = 298.4004 BOND = 65.2020 ANGLE = 101.7177 DIHED = 116.4169 1-4 NB = 54.2720 1-4 EEL = 0.0000 VDWAALS = -39.2082 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3650 TIME(PS) = 3.650 TEMP(K) = 307.65 PRESS = 0.0 Etot = 446.9360 EKtot = 163.2326 EPtot = 283.7034 BOND = 61.4681 ANGLE = 92.9502 DIHED = 115.4299 1-4 NB = 53.0433 1-4 EEL = 0.0000 VDWAALS = -39.1881 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3660 TIME(PS) = 3.660 TEMP(K) = 288.00 PRESS = 0.0 Etot = 446.9694 EKtot = 152.8096 EPtot = 294.1597 BOND = 64.7990 ANGLE = 99.8076 DIHED = 113.9074 1-4 NB = 54.4640 1-4 EEL = 0.0000 VDWAALS = -38.8183 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3670 TIME(PS) = 3.670 TEMP(K) = 310.02 PRESS = 0.0 Etot = 449.1716 EKtot = 164.4882 EPtot = 284.6834 BOND = 62.4116 ANGLE = 87.0554 DIHED = 113.4695 1-4 NB = 56.7583 1-4 EEL = 0.0000 VDWAALS = -35.0115 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3680 TIME(PS) = 3.680 TEMP(K) = 322.81 PRESS = 0.0 Etot = 454.3604 EKtot = 171.2774 EPtot = 283.0830 BOND = 55.3288 ANGLE = 97.9654 DIHED = 113.7964 1-4 NB = 53.7666 1-4 EEL = 0.0000 VDWAALS = -37.7743 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3690 TIME(PS) = 3.690 TEMP(K) = 305.71 PRESS = 0.0 Etot = 457.0718 EKtot = 162.2042 EPtot = 294.8676 BOND = 60.0655 ANGLE = 105.5267 DIHED = 112.0411 1-4 NB = 55.0966 1-4 EEL = 0.0000 VDWAALS = -37.8622 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 3.700 TEMP(K) = 309.17 PRESS = 0.0 Etot = 457.9390 EKtot = 164.0375 EPtot = 293.9015 BOND = 67.0277 ANGLE = 90.9272 DIHED = 119.3669 1-4 NB = 54.9985 1-4 EEL = 0.0000 VDWAALS = -38.4188 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3710 TIME(PS) = 3.710 TEMP(K) = 307.35 PRESS = 0.0 Etot = 457.0632 EKtot = 163.0716 EPtot = 293.9916 BOND = 69.2030 ANGLE = 92.5509 DIHED = 116.6460 1-4 NB = 54.7775 1-4 EEL = 0.0000 VDWAALS = -39.1858 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3720 TIME(PS) = 3.720 TEMP(K) = 295.86 PRESS = 0.0 Etot = 453.4251 EKtot = 156.9772 EPtot = 296.4479 BOND = 59.8481 ANGLE = 104.3795 DIHED = 115.7145 1-4 NB = 53.1559 1-4 EEL = 0.0000 VDWAALS = -36.6500 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3730 TIME(PS) = 3.730 TEMP(K) = 296.53 PRESS = 0.0 Etot = 451.6462 EKtot = 157.3335 EPtot = 294.3127 BOND = 54.9919 ANGLE = 103.5076 DIHED = 118.5040 1-4 NB = 56.0609 1-4 EEL = 0.0000 VDWAALS = -38.7517 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3740 TIME(PS) = 3.740 TEMP(K) = 282.57 PRESS = 0.0 Etot = 452.8511 EKtot = 149.9236 EPtot = 302.9274 BOND = 64.5372 ANGLE = 100.7121 DIHED = 116.3840 1-4 NB = 57.4088 1-4 EEL = 0.0000 VDWAALS = -36.1147 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3750 TIME(PS) = 3.750 TEMP(K) = 298.44 PRESS = 0.0 Etot = 452.5930 EKtot = 158.3471 EPtot = 294.2459 BOND = 67.8641 ANGLE = 92.7977 DIHED = 117.1157 1-4 NB = 53.1059 1-4 EEL = 0.0000 VDWAALS = -36.6376 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3760 TIME(PS) = 3.760 TEMP(K) = 309.01 PRESS = 0.0 Etot = 452.1875 EKtot = 163.9568 EPtot = 288.2306 BOND = 70.8671 ANGLE = 89.1550 DIHED = 115.7001 1-4 NB = 52.7847 1-4 EEL = 0.0000 VDWAALS = -40.2762 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3770 TIME(PS) = 3.770 TEMP(K) = 299.65 PRESS = 0.0 Etot = 453.9192 EKtot = 158.9908 EPtot = 294.9284 BOND = 66.7958 ANGLE = 95.3083 DIHED = 116.9134 1-4 NB = 54.0135 1-4 EEL = 0.0000 VDWAALS = -38.1025 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3780 TIME(PS) = 3.780 TEMP(K) = 290.64 PRESS = 0.0 Etot = 454.2477 EKtot = 154.2084 EPtot = 300.0393 BOND = 60.8130 ANGLE = 106.6061 DIHED = 115.9361 1-4 NB = 55.3812 1-4 EEL = 0.0000 VDWAALS = -38.6970 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3790 TIME(PS) = 3.790 TEMP(K) = 274.79 PRESS = 0.0 Etot = 452.6622 EKtot = 145.8002 EPtot = 306.8620 BOND = 66.8508 ANGLE = 102.3210 DIHED = 118.1694 1-4 NB = 54.5795 1-4 EEL = 0.0000 VDWAALS = -35.0588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) = 301.69 PRESS = 0.0 Etot = 453.0535 EKtot = 160.0700 EPtot = 292.9835 BOND = 67.6772 ANGLE = 97.7817 DIHED = 115.2746 1-4 NB = 51.0989 1-4 EEL = 0.0000 VDWAALS = -38.8488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3810 TIME(PS) = 3.810 TEMP(K) = 306.66 PRESS = 0.0 Etot = 452.5378 EKtot = 162.7090 EPtot = 289.8289 BOND = 55.8318 ANGLE = 103.5519 DIHED = 118.4064 1-4 NB = 52.3866 1-4 EEL = 0.0000 VDWAALS = -40.3478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3820 TIME(PS) = 3.820 TEMP(K) = 301.00 PRESS = 0.0 Etot = 453.7830 EKtot = 159.7027 EPtot = 294.0803 BOND = 58.9960 ANGLE = 98.8792 DIHED = 117.8912 1-4 NB = 57.1034 1-4 EEL = 0.0000 VDWAALS = -38.7895 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3830 TIME(PS) = 3.830 TEMP(K) = 300.62 PRESS = 0.0 Etot = 455.5753 EKtot = 159.5033 EPtot = 296.0720 BOND = 62.3372 ANGLE = 97.3022 DIHED = 119.7245 1-4 NB = 54.9850 1-4 EEL = 0.0000 VDWAALS = -38.2770 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3840 TIME(PS) = 3.840 TEMP(K) = 267.75 PRESS = 0.0 Etot = 453.2788 EKtot = 142.0651 EPtot = 311.2137 BOND = 80.4226 ANGLE = 97.5612 DIHED = 115.7991 1-4 NB = 55.5062 1-4 EEL = 0.0000 VDWAALS = -38.0754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3850 TIME(PS) = 3.850 TEMP(K) = 286.21 PRESS = 0.0 Etot = 452.3277 EKtot = 151.8582 EPtot = 300.4695 BOND = 70.6813 ANGLE = 98.0112 DIHED = 115.7934 1-4 NB = 53.6297 1-4 EEL = 0.0000 VDWAALS = -37.6462 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3860 TIME(PS) = 3.860 TEMP(K) = 334.75 PRESS = 0.0 Etot = 451.7277 EKtot = 177.6135 EPtot = 274.1142 BOND = 57.9932 ANGLE = 90.9087 DIHED = 114.7995 1-4 NB = 50.8687 1-4 EEL = 0.0000 VDWAALS = -40.4558 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3870 TIME(PS) = 3.870 TEMP(K) = 304.71 PRESS = 0.0 Etot = 455.3594 EKtot = 161.6710 EPtot = 293.6884 BOND = 64.9605 ANGLE = 101.3803 DIHED = 112.3274 1-4 NB = 53.4573 1-4 EEL = 0.0000 VDWAALS = -38.4371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3880 TIME(PS) = 3.880 TEMP(K) = 289.69 PRESS = 0.0 Etot = 451.8910 EKtot = 153.7016 EPtot = 298.1894 BOND = 75.4423 ANGLE = 91.9791 DIHED = 115.3425 1-4 NB = 53.8084 1-4 EEL = 0.0000 VDWAALS = -38.3829 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3890 TIME(PS) = 3.890 TEMP(K) = 301.07 PRESS = 0.0 Etot = 452.9944 EKtot = 159.7425 EPtot = 293.2518 BOND = 70.3143 ANGLE = 85.8642 DIHED = 110.8591 1-4 NB = 57.1849 1-4 EEL = 0.0000 VDWAALS = -30.9706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 3.900 TEMP(K) = 291.02 PRESS = 0.0 Etot = 452.0807 EKtot = 154.4109 EPtot = 297.6698 BOND = 60.7206 ANGLE = 98.1937 DIHED = 115.6846 1-4 NB = 61.9297 1-4 EEL = 0.0000 VDWAALS = -38.8588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3910 TIME(PS) = 3.910 TEMP(K) = 291.00 PRESS = 0.0 Etot = 448.1038 EKtot = 154.3966 EPtot = 293.7072 BOND = 59.0793 ANGLE = 99.1995 DIHED = 112.5683 1-4 NB = 57.7066 1-4 EEL = 0.0000 VDWAALS = -34.8464 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3920 TIME(PS) = 3.920 TEMP(K) = 303.17 PRESS = 0.0 Etot = 449.5273 EKtot = 160.8575 EPtot = 288.6698 BOND = 77.0300 ANGLE = 85.2097 DIHED = 116.8058 1-4 NB = 51.4909 1-4 EEL = 0.0000 VDWAALS = -41.8666 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3930 TIME(PS) = 3.930 TEMP(K) = 293.63 PRESS = 0.0 Etot = 450.9953 EKtot = 155.7963 EPtot = 295.1990 BOND = 72.9334 ANGLE = 96.9384 DIHED = 114.1235 1-4 NB = 52.5733 1-4 EEL = 0.0000 VDWAALS = -41.3697 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3940 TIME(PS) = 3.940 TEMP(K) = 303.01 PRESS = 0.0 Etot = 451.6600 EKtot = 160.7707 EPtot = 290.8893 BOND = 65.7118 ANGLE = 97.8046 DIHED = 110.8516 1-4 NB = 56.3178 1-4 EEL = 0.0000 VDWAALS = -39.7965 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3950 TIME(PS) = 3.950 TEMP(K) = 284.40 PRESS = 0.0 Etot = 454.8928 EKtot = 150.8977 EPtot = 303.9951 BOND = 60.6306 ANGLE = 106.5426 DIHED = 115.7875 1-4 NB = 58.5055 1-4 EEL = 0.0000 VDWAALS = -37.4712 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3960 TIME(PS) = 3.960 TEMP(K) = 305.92 PRESS = 0.0 Etot = 454.3841 EKtot = 162.3129 EPtot = 292.0712 BOND = 55.9388 ANGLE = 103.8025 DIHED = 114.7227 1-4 NB = 53.9128 1-4 EEL = 0.0000 VDWAALS = -36.3056 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3970 TIME(PS) = 3.970 TEMP(K) = 300.78 PRESS = 0.0 Etot = 454.2480 EKtot = 159.5884 EPtot = 294.6596 BOND = 69.4128 ANGLE = 100.7921 DIHED = 113.7360 1-4 NB = 50.9525 1-4 EEL = 0.0000 VDWAALS = -40.2338 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3980 TIME(PS) = 3.980 TEMP(K) = 306.64 PRESS = 0.0 Etot = 450.2129 EKtot = 162.6968 EPtot = 287.5161 BOND = 67.5651 ANGLE = 91.9292 DIHED = 114.1236 1-4 NB = 51.0341 1-4 EEL = 0.0000 VDWAALS = -37.1359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3990 TIME(PS) = 3.990 TEMP(K) = 274.20 PRESS = 0.0 Etot = 451.8388 EKtot = 145.4864 EPtot = 306.3525 BOND = 69.0972 ANGLE = 115.5460 DIHED = 113.4493 1-4 NB = 50.6571 1-4 EEL = 0.0000 VDWAALS = -42.3971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.7981 KE Rot = 0.6606 C.O.M. Vel = 0.055264 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) = 300.73 PRESS = 0.0 Etot = 448.9503 EKtot = 159.5624 EPtot = 289.3879 BOND = 57.4348 ANGLE = 99.3787 DIHED = 115.9398 1-4 NB = 53.7281 1-4 EEL = 0.0000 VDWAALS = -37.0935 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4010 TIME(PS) = 4.010 TEMP(K) = 297.95 PRESS = 0.0 Etot = 445.1607 EKtot = 158.0879 EPtot = 287.0727 BOND = 59.1976 ANGLE = 98.4810 DIHED = 109.0647 1-4 NB = 53.5536 1-4 EEL = 0.0000 VDWAALS = -33.2242 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4020 TIME(PS) = 4.020 TEMP(K) = 310.11 PRESS = 0.0 Etot = 447.2557 EKtot = 164.5365 EPtot = 282.7192 BOND = 54.0099 ANGLE = 95.5431 DIHED = 112.4122 1-4 NB = 57.1000 1-4 EEL = 0.0000 VDWAALS = -36.3460 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4030 TIME(PS) = 4.030 TEMP(K) = 279.67 PRESS = 0.0 Etot = 445.0655 EKtot = 148.3863 EPtot = 296.6792 BOND = 70.1902 ANGLE = 86.5260 DIHED = 110.4835 1-4 NB = 59.2560 1-4 EEL = 0.0000 VDWAALS = -29.7765 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4040 TIME(PS) = 4.040 TEMP(K) = 304.40 PRESS = 0.0 Etot = 449.4265 EKtot = 161.5091 EPtot = 287.9174 BOND = 59.7001 ANGLE = 97.0866 DIHED = 110.3061 1-4 NB = 56.6199 1-4 EEL = 0.0000 VDWAALS = -35.7953 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4050 TIME(PS) = 4.050 TEMP(K) = 277.46 PRESS = 0.0 Etot = 450.9630 EKtot = 147.2132 EPtot = 303.7498 BOND = 78.1517 ANGLE = 87.2974 DIHED = 113.4180 1-4 NB = 55.4412 1-4 EEL = 0.0000 VDWAALS = -30.5585 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4060 TIME(PS) = 4.060 TEMP(K) = 301.65 PRESS = 0.0 Etot = 452.4822 EKtot = 160.0516 EPtot = 292.4306 BOND = 60.2942 ANGLE = 104.6024 DIHED = 113.2545 1-4 NB = 53.0989 1-4 EEL = 0.0000 VDWAALS = -38.8193 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4070 TIME(PS) = 4.070 TEMP(K) = 305.80 PRESS = 0.0 Etot = 454.3210 EKtot = 162.2534 EPtot = 292.0675 BOND = 66.3452 ANGLE = 89.3132 DIHED = 117.6164 1-4 NB = 54.2161 1-4 EEL = 0.0000 VDWAALS = -35.4234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4080 TIME(PS) = 4.080 TEMP(K) = 293.74 PRESS = 0.0 Etot = 455.7277 EKtot = 155.8521 EPtot = 299.8756 BOND = 64.5043 ANGLE = 106.9304 DIHED = 113.1678 1-4 NB = 54.1878 1-4 EEL = 0.0000 VDWAALS = -38.9148 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4090 TIME(PS) = 4.090 TEMP(K) = 277.63 PRESS = 0.0 Etot = 457.0855 EKtot = 147.3036 EPtot = 309.7819 BOND = 79.3385 ANGLE = 97.0546 DIHED = 116.2792 1-4 NB = 54.2683 1-4 EEL = 0.0000 VDWAALS = -37.1588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 4.100 TEMP(K) = 292.17 PRESS = 0.0 Etot = 454.2530 EKtot = 155.0222 EPtot = 299.2308 BOND = 68.7284 ANGLE = 99.2188 DIHED = 113.6906 1-4 NB = 52.6048 1-4 EEL = 0.0000 VDWAALS = -35.0118 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4110 TIME(PS) = 4.110 TEMP(K) = 302.68 PRESS = 0.0 Etot = 455.4581 EKtot = 160.5983 EPtot = 294.8599 BOND = 66.4987 ANGLE = 99.1947 DIHED = 114.8365 1-4 NB = 51.0973 1-4 EEL = 0.0000 VDWAALS = -36.7674 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4120 TIME(PS) = 4.120 TEMP(K) = 309.95 PRESS = 0.0 Etot = 458.2658 EKtot = 164.4544 EPtot = 293.8113 BOND = 66.0881 ANGLE = 104.3972 DIHED = 109.3400 1-4 NB = 50.7224 1-4 EEL = 0.0000 VDWAALS = -36.7364 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4130 TIME(PS) = 4.130 TEMP(K) = 309.37 PRESS = 0.0 Etot = 461.8105 EKtot = 164.1438 EPtot = 297.6667 BOND = 74.7261 ANGLE = 95.7362 DIHED = 110.9703 1-4 NB = 52.7425 1-4 EEL = 0.0000 VDWAALS = -36.5084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4140 TIME(PS) = 4.140 TEMP(K) = 288.96 PRESS = 0.0 Etot = 463.1434 EKtot = 153.3180 EPtot = 309.8254 BOND = 81.8599 ANGLE = 92.5253 DIHED = 113.3312 1-4 NB = 56.0293 1-4 EEL = 0.0000 VDWAALS = -33.9205 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4150 TIME(PS) = 4.150 TEMP(K) = 308.15 PRESS = 0.0 Etot = 465.3090 EKtot = 163.4958 EPtot = 301.8132 BOND = 68.3971 ANGLE = 102.4769 DIHED = 111.0112 1-4 NB = 58.5675 1-4 EEL = 0.0000 VDWAALS = -38.6396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4160 TIME(PS) = 4.160 TEMP(K) = 312.52 PRESS = 0.0 Etot = 466.0437 EKtot = 165.8165 EPtot = 300.2272 BOND = 63.4213 ANGLE = 94.0612 DIHED = 115.1550 1-4 NB = 60.5144 1-4 EEL = 0.0000 VDWAALS = -32.9247 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4170 TIME(PS) = 4.170 TEMP(K) = 303.56 PRESS = 0.0 Etot = 465.9789 EKtot = 161.0628 EPtot = 304.9161 BOND = 62.7963 ANGLE = 107.9036 DIHED = 111.2306 1-4 NB = 60.3832 1-4 EEL = 0.0000 VDWAALS = -37.3976 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4180 TIME(PS) = 4.180 TEMP(K) = 291.14 PRESS = 0.0 Etot = 464.4651 EKtot = 154.4748 EPtot = 309.9903 BOND = 68.7620 ANGLE = 112.3549 DIHED = 109.7006 1-4 NB = 54.3179 1-4 EEL = 0.0000 VDWAALS = -35.1451 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4190 TIME(PS) = 4.190 TEMP(K) = 291.46 PRESS = 0.0 Etot = 461.7259 EKtot = 154.6426 EPtot = 307.0833 BOND = 69.8869 ANGLE = 111.4851 DIHED = 109.6376 1-4 NB = 50.6033 1-4 EEL = 0.0000 VDWAALS = -34.5295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) = 310.56 PRESS = 0.0 Etot = 460.4092 EKtot = 164.7781 EPtot = 295.6311 BOND = 74.8102 ANGLE = 89.4973 DIHED = 111.4034 1-4 NB = 53.6309 1-4 EEL = 0.0000 VDWAALS = -33.7106 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4210 TIME(PS) = 4.210 TEMP(K) = 307.53 PRESS = 0.0 Etot = 458.6217 EKtot = 163.1706 EPtot = 295.4512 BOND = 58.3407 ANGLE = 106.0796 DIHED = 110.8586 1-4 NB = 56.3442 1-4 EEL = 0.0000 VDWAALS = -36.1719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4220 TIME(PS) = 4.220 TEMP(K) = 315.93 PRESS = 0.0 Etot = 460.3339 EKtot = 167.6246 EPtot = 292.7093 BOND = 64.8515 ANGLE = 95.5296 DIHED = 113.1523 1-4 NB = 57.3811 1-4 EEL = 0.0000 VDWAALS = -38.2052 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4230 TIME(PS) = 4.230 TEMP(K) = 310.74 PRESS = 0.0 Etot = 462.6020 EKtot = 164.8717 EPtot = 297.7303 BOND = 60.9005 ANGLE = 102.3503 DIHED = 114.2123 1-4 NB = 56.6229 1-4 EEL = 0.0000 VDWAALS = -36.3557 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4240 TIME(PS) = 4.240 TEMP(K) = 299.27 PRESS = 0.0 Etot = 464.7652 EKtot = 158.7871 EPtot = 305.9782 BOND = 65.3492 ANGLE = 101.3914 DIHED = 114.6691 1-4 NB = 59.6228 1-4 EEL = 0.0000 VDWAALS = -35.0543 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4250 TIME(PS) = 4.250 TEMP(K) = 305.54 PRESS = 0.0 Etot = 464.8413 EKtot = 162.1134 EPtot = 302.7279 BOND = 68.5835 ANGLE = 103.8789 DIHED = 114.4023 1-4 NB = 55.4541 1-4 EEL = 0.0000 VDWAALS = -39.5908 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4260 TIME(PS) = 4.260 TEMP(K) = 339.83 PRESS = 0.0 Etot = 466.8560 EKtot = 180.3097 EPtot = 286.5463 BOND = 71.8251 ANGLE = 91.4463 DIHED = 111.3930 1-4 NB = 51.3306 1-4 EEL = 0.0000 VDWAALS = -39.4487 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4270 TIME(PS) = 4.270 TEMP(K) = 314.68 PRESS = 0.0 Etot = 465.4647 EKtot = 166.9651 EPtot = 298.4996 BOND = 66.1664 ANGLE = 99.8692 DIHED = 121.4018 1-4 NB = 52.3047 1-4 EEL = 0.0000 VDWAALS = -41.2425 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4280 TIME(PS) = 4.280 TEMP(K) = 289.70 PRESS = 0.0 Etot = 467.1099 EKtot = 153.7108 EPtot = 313.3991 BOND = 76.0289 ANGLE = 107.5216 DIHED = 116.4802 1-4 NB = 53.7940 1-4 EEL = 0.0000 VDWAALS = -40.4256 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4290 TIME(PS) = 4.290 TEMP(K) = 307.17 PRESS = 0.0 Etot = 469.2032 EKtot = 162.9807 EPtot = 306.2224 BOND = 68.0361 ANGLE = 108.5530 DIHED = 115.7562 1-4 NB = 53.1032 1-4 EEL = 0.0000 VDWAALS = -39.2261 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 4.300 TEMP(K) = 282.92 PRESS = 0.0 Etot = 464.4491 EKtot = 150.1131 EPtot = 314.3360 BOND = 68.6107 ANGLE = 113.2786 DIHED = 115.7543 1-4 NB = 53.8655 1-4 EEL = 0.0000 VDWAALS = -37.1731 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4310 TIME(PS) = 4.310 TEMP(K) = 309.77 PRESS = 0.0 Etot = 464.9554 EKtot = 164.3575 EPtot = 300.5979 BOND = 69.0908 ANGLE = 101.7074 DIHED = 116.2259 1-4 NB = 53.3968 1-4 EEL = 0.0000 VDWAALS = -39.8230 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4320 TIME(PS) = 4.320 TEMP(K) = 304.50 PRESS = 0.0 Etot = 463.6620 EKtot = 161.5594 EPtot = 302.1026 BOND = 68.0590 ANGLE = 97.4589 DIHED = 118.3586 1-4 NB = 57.3328 1-4 EEL = 0.0000 VDWAALS = -39.1067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4330 TIME(PS) = 4.330 TEMP(K) = 306.36 PRESS = 0.0 Etot = 463.7940 EKtot = 162.5472 EPtot = 301.2469 BOND = 65.7776 ANGLE = 97.8930 DIHED = 115.7589 1-4 NB = 58.2348 1-4 EEL = 0.0000 VDWAALS = -36.4174 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4340 TIME(PS) = 4.340 TEMP(K) = 292.81 PRESS = 0.0 Etot = 462.7731 EKtot = 155.3614 EPtot = 307.4118 BOND = 69.1000 ANGLE = 107.0075 DIHED = 113.5722 1-4 NB = 53.4597 1-4 EEL = 0.0000 VDWAALS = -35.7276 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4350 TIME(PS) = 4.350 TEMP(K) = 290.25 PRESS = 0.0 Etot = 463.8083 EKtot = 154.0014 EPtot = 309.8068 BOND = 72.0682 ANGLE = 101.0917 DIHED = 115.2236 1-4 NB = 57.2604 1-4 EEL = 0.0000 VDWAALS = -35.8371 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4360 TIME(PS) = 4.360 TEMP(K) = 308.95 PRESS = 0.0 Etot = 462.5383 EKtot = 163.9207 EPtot = 298.6175 BOND = 67.3356 ANGLE = 96.6451 DIHED = 115.9257 1-4 NB = 57.2733 1-4 EEL = 0.0000 VDWAALS = -38.5623 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4370 TIME(PS) = 4.370 TEMP(K) = 304.87 PRESS = 0.0 Etot = 463.2360 EKtot = 161.7596 EPtot = 301.4764 BOND = 70.2106 ANGLE = 93.8267 DIHED = 119.6995 1-4 NB = 59.2653 1-4 EEL = 0.0000 VDWAALS = -41.5257 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4380 TIME(PS) = 4.380 TEMP(K) = 294.84 PRESS = 0.0 Etot = 464.9369 EKtot = 156.4358 EPtot = 308.5012 BOND = 63.5509 ANGLE = 102.4276 DIHED = 118.2734 1-4 NB = 61.8616 1-4 EEL = 0.0000 VDWAALS = -37.6124 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4390 TIME(PS) = 4.390 TEMP(K) = 280.81 PRESS = 0.0 Etot = 461.1546 EKtot = 148.9922 EPtot = 312.1624 BOND = 75.9796 ANGLE = 104.1143 DIHED = 115.7293 1-4 NB = 57.3540 1-4 EEL = 0.0000 VDWAALS = -41.0148 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) = 307.85 PRESS = 0.0 Etot = 462.3385 EKtot = 163.3385 EPtot = 298.9999 BOND = 67.8969 ANGLE = 98.7859 DIHED = 114.6881 1-4 NB = 55.2909 1-4 EEL = 0.0000 VDWAALS = -37.6618 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4410 TIME(PS) = 4.410 TEMP(K) = 306.29 PRESS = 0.0 Etot = 463.4596 EKtot = 162.5097 EPtot = 300.9499 BOND = 66.3894 ANGLE = 103.7702 DIHED = 116.7131 1-4 NB = 55.5740 1-4 EEL = 0.0000 VDWAALS = -41.4968 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4420 TIME(PS) = 4.420 TEMP(K) = 319.13 PRESS = 0.0 Etot = 462.4950 EKtot = 169.3232 EPtot = 293.1718 BOND = 66.9238 ANGLE = 94.5423 DIHED = 116.2742 1-4 NB = 53.7721 1-4 EEL = 0.0000 VDWAALS = -38.3406 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4430 TIME(PS) = 4.430 TEMP(K) = 309.36 PRESS = 0.0 Etot = 462.5741 EKtot = 164.1380 EPtot = 298.4361 BOND = 71.4390 ANGLE = 103.2937 DIHED = 116.9071 1-4 NB = 49.7378 1-4 EEL = 0.0000 VDWAALS = -42.9416 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4440 TIME(PS) = 4.440 TEMP(K) = 321.90 PRESS = 0.0 Etot = 462.2315 EKtot = 170.7935 EPtot = 291.4380 BOND = 72.2592 ANGLE = 91.2194 DIHED = 114.0226 1-4 NB = 53.3401 1-4 EEL = 0.0000 VDWAALS = -39.4034 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4450 TIME(PS) = 4.450 TEMP(K) = 291.58 PRESS = 0.0 Etot = 463.4231 EKtot = 154.7088 EPtot = 308.7142 BOND = 74.0839 ANGLE = 100.5364 DIHED = 117.6649 1-4 NB = 57.3889 1-4 EEL = 0.0000 VDWAALS = -40.9598 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4460 TIME(PS) = 4.460 TEMP(K) = 324.23 PRESS = 0.0 Etot = 461.9624 EKtot = 172.0296 EPtot = 289.9329 BOND = 70.5654 ANGLE = 83.6083 DIHED = 113.7838 1-4 NB = 56.9331 1-4 EEL = 0.0000 VDWAALS = -34.9578 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4470 TIME(PS) = 4.470 TEMP(K) = 318.81 PRESS = 0.0 Etot = 459.5705 EKtot = 169.1534 EPtot = 290.4171 BOND = 61.2799 ANGLE = 95.2757 DIHED = 114.8931 1-4 NB = 57.7738 1-4 EEL = 0.0000 VDWAALS = -38.8055 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4480 TIME(PS) = 4.480 TEMP(K) = 315.86 PRESS = 0.0 Etot = 459.5826 EKtot = 167.5883 EPtot = 291.9943 BOND = 69.6886 ANGLE = 90.1843 DIHED = 113.1460 1-4 NB = 57.6832 1-4 EEL = 0.0000 VDWAALS = -38.7078 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4490 TIME(PS) = 4.490 TEMP(K) = 298.51 PRESS = 0.0 Etot = 463.1422 EKtot = 158.3824 EPtot = 304.7597 BOND = 66.7765 ANGLE = 107.8140 DIHED = 115.0355 1-4 NB = 56.3200 1-4 EEL = 0.0000 VDWAALS = -41.1863 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 4.500 TEMP(K) = 303.28 PRESS = 0.0 Etot = 461.7145 EKtot = 160.9120 EPtot = 300.8026 BOND = 70.8972 ANGLE = 95.6770 DIHED = 115.1630 1-4 NB = 58.3303 1-4 EEL = 0.0000 VDWAALS = -39.2649 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4510 TIME(PS) = 4.510 TEMP(K) = 313.84 PRESS = 0.0 Etot = 462.3827 EKtot = 166.5176 EPtot = 295.8651 BOND = 67.8710 ANGLE = 98.7208 DIHED = 112.4448 1-4 NB = 53.5626 1-4 EEL = 0.0000 VDWAALS = -36.7341 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4520 TIME(PS) = 4.520 TEMP(K) = 334.73 PRESS = 0.0 Etot = 463.0868 EKtot = 177.5987 EPtot = 285.4881 BOND = 64.4366 ANGLE = 99.8380 DIHED = 115.7885 1-4 NB = 49.8826 1-4 EEL = 0.0000 VDWAALS = -44.4576 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4530 TIME(PS) = 4.530 TEMP(K) = 290.55 PRESS = 0.0 Etot = 462.4498 EKtot = 154.1578 EPtot = 308.2920 BOND = 67.6516 ANGLE = 100.0877 DIHED = 117.6865 1-4 NB = 58.0578 1-4 EEL = 0.0000 VDWAALS = -35.1917 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4540 TIME(PS) = 4.540 TEMP(K) = 285.90 PRESS = 0.0 Etot = 464.7100 EKtot = 151.6915 EPtot = 313.0185 BOND = 66.9448 ANGLE = 108.2658 DIHED = 119.8767 1-4 NB = 56.6279 1-4 EEL = 0.0000 VDWAALS = -38.6967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4550 TIME(PS) = 4.550 TEMP(K) = 309.24 PRESS = 0.0 Etot = 464.4906 EKtot = 164.0781 EPtot = 300.4124 BOND = 67.2562 ANGLE = 98.6618 DIHED = 116.4726 1-4 NB = 54.8137 1-4 EEL = 0.0000 VDWAALS = -36.7920 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4560 TIME(PS) = 4.560 TEMP(K) = 306.48 PRESS = 0.0 Etot = 463.9461 EKtot = 162.6098 EPtot = 301.3363 BOND = 64.4891 ANGLE = 104.3032 DIHED = 117.7810 1-4 NB = 53.6270 1-4 EEL = 0.0000 VDWAALS = -38.8640 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4570 TIME(PS) = 4.570 TEMP(K) = 306.31 PRESS = 0.0 Etot = 464.3535 EKtot = 162.5198 EPtot = 301.8337 BOND = 62.9351 ANGLE = 104.4889 DIHED = 119.6672 1-4 NB = 56.4111 1-4 EEL = 0.0000 VDWAALS = -41.6685 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4580 TIME(PS) = 4.580 TEMP(K) = 326.78 PRESS = 0.0 Etot = 467.4718 EKtot = 173.3852 EPtot = 294.0866 BOND = 67.4017 ANGLE = 98.7189 DIHED = 116.8753 1-4 NB = 50.8824 1-4 EEL = 0.0000 VDWAALS = -39.7917 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4590 TIME(PS) = 4.590 TEMP(K) = 303.57 PRESS = 0.0 Etot = 467.6629 EKtot = 161.0690 EPtot = 306.5939 BOND = 70.2641 ANGLE = 110.2291 DIHED = 117.3397 1-4 NB = 47.8169 1-4 EEL = 0.0000 VDWAALS = -39.0559 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 4.600 TEMP(K) = 300.53 PRESS = 0.0 Etot = 464.3909 EKtot = 159.4533 EPtot = 304.9376 BOND = 67.9471 ANGLE = 105.9481 DIHED = 116.0432 1-4 NB = 53.3330 1-4 EEL = 0.0000 VDWAALS = -38.3337 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4610 TIME(PS) = 4.610 TEMP(K) = 297.94 PRESS = 0.0 Etot = 462.1129 EKtot = 158.0836 EPtot = 304.0293 BOND = 63.8409 ANGLE = 104.8765 DIHED = 112.4187 1-4 NB = 59.8513 1-4 EEL = 0.0000 VDWAALS = -36.9583 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4620 TIME(PS) = 4.620 TEMP(K) = 288.03 PRESS = 0.0 Etot = 459.9492 EKtot = 152.8256 EPtot = 307.1236 BOND = 67.6418 ANGLE = 98.5082 DIHED = 116.6986 1-4 NB = 60.7591 1-4 EEL = 0.0000 VDWAALS = -36.4842 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4630 TIME(PS) = 4.630 TEMP(K) = 296.23 PRESS = 0.0 Etot = 459.5295 EKtot = 157.1740 EPtot = 302.3555 BOND = 67.7538 ANGLE = 101.0671 DIHED = 112.0768 1-4 NB = 56.3845 1-4 EEL = 0.0000 VDWAALS = -34.9267 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4640 TIME(PS) = 4.640 TEMP(K) = 302.64 PRESS = 0.0 Etot = 458.2562 EKtot = 160.5734 EPtot = 297.6828 BOND = 64.8899 ANGLE = 102.2019 DIHED = 115.1993 1-4 NB = 54.6559 1-4 EEL = 0.0000 VDWAALS = -39.2643 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4650 TIME(PS) = 4.650 TEMP(K) = 302.49 PRESS = 0.0 Etot = 457.0065 EKtot = 160.4978 EPtot = 296.5087 BOND = 55.0546 ANGLE = 113.6694 DIHED = 112.9464 1-4 NB = 56.6185 1-4 EEL = 0.0000 VDWAALS = -41.7802 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4660 TIME(PS) = 4.660 TEMP(K) = 313.40 PRESS = 0.0 Etot = 455.2846 EKtot = 166.2858 EPtot = 288.9988 BOND = 62.6969 ANGLE = 100.2298 DIHED = 112.2152 1-4 NB = 55.5885 1-4 EEL = 0.0000 VDWAALS = -41.7316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4670 TIME(PS) = 4.670 TEMP(K) = 288.78 PRESS = 0.0 Etot = 455.6507 EKtot = 153.2227 EPtot = 302.4280 BOND = 74.2482 ANGLE = 102.3994 DIHED = 115.5915 1-4 NB = 51.4554 1-4 EEL = 0.0000 VDWAALS = -41.2665 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4680 TIME(PS) = 4.680 TEMP(K) = 300.28 PRESS = 0.0 Etot = 453.4314 EKtot = 159.3226 EPtot = 294.1088 BOND = 74.9401 ANGLE = 91.4801 DIHED = 111.3524 1-4 NB = 53.4910 1-4 EEL = 0.0000 VDWAALS = -37.1548 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4690 TIME(PS) = 4.690 TEMP(K) = 298.78 PRESS = 0.0 Etot = 454.3113 EKtot = 158.5260 EPtot = 295.7853 BOND = 63.2063 ANGLE = 102.8752 DIHED = 113.7907 1-4 NB = 55.4951 1-4 EEL = 0.0000 VDWAALS = -39.5820 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 4.700 TEMP(K) = 296.10 PRESS = 0.0 Etot = 456.5074 EKtot = 157.1055 EPtot = 299.4020 BOND = 61.5052 ANGLE = 109.9576 DIHED = 113.5240 1-4 NB = 53.3752 1-4 EEL = 0.0000 VDWAALS = -38.9601 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4710 TIME(PS) = 4.710 TEMP(K) = 268.66 PRESS = 0.0 Etot = 453.7530 EKtot = 142.5438 EPtot = 311.2092 BOND = 69.8092 ANGLE = 117.9652 DIHED = 119.9079 1-4 NB = 47.7871 1-4 EEL = 0.0000 VDWAALS = -44.2602 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4720 TIME(PS) = 4.720 TEMP(K) = 288.36 PRESS = 0.0 Etot = 452.4742 EKtot = 153.0006 EPtot = 299.4736 BOND = 65.7212 ANGLE = 109.4907 DIHED = 117.8150 1-4 NB = 51.2219 1-4 EEL = 0.0000 VDWAALS = -44.7753 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4730 TIME(PS) = 4.730 TEMP(K) = 292.34 PRESS = 0.0 Etot = 452.7941 EKtot = 155.1088 EPtot = 297.6852 BOND = 55.2928 ANGLE = 116.3338 DIHED = 117.6955 1-4 NB = 53.0397 1-4 EEL = 0.0000 VDWAALS = -44.6766 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4740 TIME(PS) = 4.740 TEMP(K) = 331.10 PRESS = 0.0 Etot = 457.6124 EKtot = 175.6746 EPtot = 281.9377 BOND = 63.6383 ANGLE = 88.5896 DIHED = 118.5629 1-4 NB = 54.3019 1-4 EEL = 0.0000 VDWAALS = -43.1551 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4750 TIME(PS) = 4.750 TEMP(K) = 295.37 PRESS = 0.0 Etot = 459.3884 EKtot = 156.7152 EPtot = 302.6732 BOND = 77.8880 ANGLE = 96.2386 DIHED = 116.6549 1-4 NB = 54.8830 1-4 EEL = 0.0000 VDWAALS = -42.9913 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4760 TIME(PS) = 4.760 TEMP(K) = 304.95 PRESS = 0.0 Etot = 461.5016 EKtot = 161.7997 EPtot = 299.7019 BOND = 62.6581 ANGLE = 108.8476 DIHED = 116.8614 1-4 NB = 55.8014 1-4 EEL = 0.0000 VDWAALS = -44.4666 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4770 TIME(PS) = 4.770 TEMP(K) = 320.45 PRESS = 0.0 Etot = 459.5254 EKtot = 170.0255 EPtot = 289.4999 BOND = 60.5033 ANGLE = 99.0808 DIHED = 110.5978 1-4 NB = 58.9228 1-4 EEL = 0.0000 VDWAALS = -39.6049 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4780 TIME(PS) = 4.780 TEMP(K) = 316.27 PRESS = 0.0 Etot = 459.5524 EKtot = 167.8040 EPtot = 291.7484 BOND = 59.1753 ANGLE = 101.2040 DIHED = 116.0396 1-4 NB = 57.2749 1-4 EEL = 0.0000 VDWAALS = -41.9455 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4790 TIME(PS) = 4.790 TEMP(K) = 328.85 PRESS = 0.0 Etot = 459.5146 EKtot = 174.4836 EPtot = 285.0310 BOND = 53.0690 ANGLE = 100.1785 DIHED = 109.8066 1-4 NB = 58.9438 1-4 EEL = 0.0000 VDWAALS = -36.9670 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 4.800 TEMP(K) = 299.19 PRESS = 0.0 Etot = 461.7738 EKtot = 158.7450 EPtot = 303.0288 BOND = 63.4881 ANGLE = 105.4014 DIHED = 109.3733 1-4 NB = 61.8433 1-4 EEL = 0.0000 VDWAALS = -37.0773 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4810 TIME(PS) = 4.810 TEMP(K) = 313.27 PRESS = 0.0 Etot = 461.7139 EKtot = 166.2169 EPtot = 295.4970 BOND = 72.8135 ANGLE = 98.3726 DIHED = 108.8547 1-4 NB = 55.1197 1-4 EEL = 0.0000 VDWAALS = -39.6636 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4820 TIME(PS) = 4.820 TEMP(K) = 327.01 PRESS = 0.0 Etot = 460.2764 EKtot = 173.5042 EPtot = 286.7722 BOND = 63.5783 ANGLE = 102.2701 DIHED = 108.8971 1-4 NB = 53.1961 1-4 EEL = 0.0000 VDWAALS = -41.1694 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4830 TIME(PS) = 4.830 TEMP(K) = 308.21 PRESS = 0.0 Etot = 457.6554 EKtot = 163.5327 EPtot = 294.1227 BOND = 58.2812 ANGLE = 107.4830 DIHED = 108.6186 1-4 NB = 58.2376 1-4 EEL = 0.0000 VDWAALS = -38.4977 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4840 TIME(PS) = 4.840 TEMP(K) = 289.07 PRESS = 0.0 Etot = 456.0154 EKtot = 153.3761 EPtot = 302.6393 BOND = 55.6675 ANGLE = 108.1897 DIHED = 109.4730 1-4 NB = 63.0692 1-4 EEL = 0.0000 VDWAALS = -33.7600 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4850 TIME(PS) = 4.850 TEMP(K) = 316.37 PRESS = 0.0 Etot = 455.5028 EKtot = 167.8579 EPtot = 287.6449 BOND = 55.3651 ANGLE = 100.2600 DIHED = 113.6285 1-4 NB = 56.1373 1-4 EEL = 0.0000 VDWAALS = -37.7460 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4860 TIME(PS) = 4.860 TEMP(K) = 294.16 PRESS = 0.0 Etot = 451.1539 EKtot = 156.0735 EPtot = 295.0804 BOND = 70.2409 ANGLE = 100.9490 DIHED = 112.5814 1-4 NB = 51.3400 1-4 EEL = 0.0000 VDWAALS = -40.0309 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4870 TIME(PS) = 4.870 TEMP(K) = 284.19 PRESS = 0.0 Etot = 450.2595 EKtot = 150.7855 EPtot = 299.4740 BOND = 69.7331 ANGLE = 100.7446 DIHED = 113.0677 1-4 NB = 52.5060 1-4 EEL = 0.0000 VDWAALS = -36.5774 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4880 TIME(PS) = 4.880 TEMP(K) = 319.19 PRESS = 0.0 Etot = 452.6909 EKtot = 169.3534 EPtot = 283.3375 BOND = 60.7695 ANGLE = 98.5697 DIHED = 113.9383 1-4 NB = 53.9026 1-4 EEL = 0.0000 VDWAALS = -43.8426 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4890 TIME(PS) = 4.890 TEMP(K) = 328.10 PRESS = 0.0 Etot = 454.3685 EKtot = 174.0817 EPtot = 280.2868 BOND = 56.9543 ANGLE = 100.5942 DIHED = 112.9759 1-4 NB = 53.1278 1-4 EEL = 0.0000 VDWAALS = -43.3654 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 4.900 TEMP(K) = 328.36 PRESS = 0.0 Etot = 454.7409 EKtot = 174.2222 EPtot = 280.5188 BOND = 63.3438 ANGLE = 88.7656 DIHED = 113.1546 1-4 NB = 55.1791 1-4 EEL = 0.0000 VDWAALS = -39.9244 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4910 TIME(PS) = 4.910 TEMP(K) = 293.43 PRESS = 0.0 Etot = 452.9714 EKtot = 155.6881 EPtot = 297.2833 BOND = 60.8213 ANGLE = 106.4156 DIHED = 110.9875 1-4 NB = 56.9683 1-4 EEL = 0.0000 VDWAALS = -37.9094 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4920 TIME(PS) = 4.920 TEMP(K) = 287.61 PRESS = 0.0 Etot = 453.0143 EKtot = 152.5978 EPtot = 300.4165 BOND = 62.6347 ANGLE = 106.7997 DIHED = 112.4128 1-4 NB = 55.3818 1-4 EEL = 0.0000 VDWAALS = -36.8124 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4930 TIME(PS) = 4.930 TEMP(K) = 318.42 PRESS = 0.0 Etot = 452.7109 EKtot = 168.9484 EPtot = 283.7625 BOND = 57.5367 ANGLE = 102.1081 DIHED = 112.9244 1-4 NB = 53.5322 1-4 EEL = 0.0000 VDWAALS = -42.3390 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4940 TIME(PS) = 4.940 TEMP(K) = 293.34 PRESS = 0.0 Etot = 451.2255 EKtot = 155.6417 EPtot = 295.5839 BOND = 70.1276 ANGLE = 105.3064 DIHED = 113.8156 1-4 NB = 49.2010 1-4 EEL = 0.0000 VDWAALS = -42.8667 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4950 TIME(PS) = 4.950 TEMP(K) = 282.40 PRESS = 0.0 Etot = 450.9236 EKtot = 149.8350 EPtot = 301.0886 BOND = 70.6596 ANGLE = 107.9343 DIHED = 114.2357 1-4 NB = 49.4078 1-4 EEL = 0.0000 VDWAALS = -41.1488 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4960 TIME(PS) = 4.960 TEMP(K) = 298.99 PRESS = 0.0 Etot = 454.2177 EKtot = 158.6397 EPtot = 295.5780 BOND = 68.5522 ANGLE = 104.6875 DIHED = 115.2129 1-4 NB = 50.4765 1-4 EEL = 0.0000 VDWAALS = -43.3511 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4970 TIME(PS) = 4.970 TEMP(K) = 295.22 PRESS = 0.0 Etot = 454.7963 EKtot = 156.6380 EPtot = 298.1583 BOND = 65.6289 ANGLE = 105.5113 DIHED = 116.3632 1-4 NB = 51.3527 1-4 EEL = 0.0000 VDWAALS = -40.6979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4980 TIME(PS) = 4.980 TEMP(K) = 300.67 PRESS = 0.0 Etot = 453.1920 EKtot = 159.5282 EPtot = 293.6638 BOND = 59.9988 ANGLE = 107.3079 DIHED = 112.0604 1-4 NB = 53.9784 1-4 EEL = 0.0000 VDWAALS = -39.6816 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4990 TIME(PS) = 4.990 TEMP(K) = 301.14 PRESS = 0.0 Etot = 450.6765 EKtot = 159.7809 EPtot = 290.8957 BOND = 60.8285 ANGLE = 93.6886 DIHED = 111.8157 1-4 NB = 58.6516 1-4 EEL = 0.0000 VDWAALS = -34.0887 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.3131 KE Rot = 0.2581 C.O.M. Vel = 0.023060 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) = 307.95 PRESS = 0.0 Etot = 449.8158 EKtot = 163.3928 EPtot = 286.4229 BOND = 63.0999 ANGLE = 95.5981 DIHED = 107.5857 1-4 NB = 53.1392 1-4 EEL = 0.0000 VDWAALS = -32.9998 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5010 TIME(PS) = 5.010 TEMP(K) = 313.01 PRESS = 0.0 Etot = 449.7132 EKtot = 166.0770 EPtot = 283.6361 BOND = 63.7391 ANGLE = 89.9678 DIHED = 109.0600 1-4 NB = 56.1584 1-4 EEL = 0.0000 VDWAALS = -35.2892 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5020 TIME(PS) = 5.020 TEMP(K) = 278.62 PRESS = 0.0 Etot = 446.8401 EKtot = 147.8321 EPtot = 299.0079 BOND = 63.6992 ANGLE = 100.6155 DIHED = 106.3227 1-4 NB = 58.5268 1-4 EEL = 0.0000 VDWAALS = -30.1562 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5030 TIME(PS) = 5.030 TEMP(K) = 273.72 PRESS = 0.0 Etot = 448.0085 EKtot = 145.2319 EPtot = 302.7766 BOND = 66.7521 ANGLE = 97.7084 DIHED = 107.7403 1-4 NB = 59.7733 1-4 EEL = 0.0000 VDWAALS = -29.1975 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5040 TIME(PS) = 5.040 TEMP(K) = 274.62 PRESS = 0.0 Etot = 445.5178 EKtot = 145.7063 EPtot = 299.8115 BOND = 67.4088 ANGLE = 98.2438 DIHED = 108.4472 1-4 NB = 57.4137 1-4 EEL = 0.0000 VDWAALS = -31.7021 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5050 TIME(PS) = 5.050 TEMP(K) = 299.32 PRESS = 0.0 Etot = 448.8521 EKtot = 158.8107 EPtot = 290.0414 BOND = 63.4625 ANGLE = 92.2798 DIHED = 104.8466 1-4 NB = 60.9393 1-4 EEL = 0.0000 VDWAALS = -31.4867 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5060 TIME(PS) = 5.060 TEMP(K) = 302.51 PRESS = 0.0 Etot = 453.9707 EKtot = 160.5067 EPtot = 293.4641 BOND = 60.1880 ANGLE = 96.8683 DIHED = 107.2363 1-4 NB = 59.2393 1-4 EEL = 0.0000 VDWAALS = -30.0679 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5070 TIME(PS) = 5.070 TEMP(K) = 302.51 PRESS = 0.0 Etot = 455.1248 EKtot = 160.5035 EPtot = 294.6212 BOND = 71.1516 ANGLE = 95.1828 DIHED = 105.8001 1-4 NB = 57.0134 1-4 EEL = 0.0000 VDWAALS = -34.5266 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5080 TIME(PS) = 5.080 TEMP(K) = 297.79 PRESS = 0.0 Etot = 457.3194 EKtot = 158.0033 EPtot = 299.3161 BOND = 72.1114 ANGLE = 102.2204 DIHED = 105.8699 1-4 NB = 53.3923 1-4 EEL = 0.0000 VDWAALS = -34.2779 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5090 TIME(PS) = 5.090 TEMP(K) = 277.99 PRESS = 0.0 Etot = 458.2879 EKtot = 147.4974 EPtot = 310.7905 BOND = 71.0074 ANGLE = 115.0883 DIHED = 108.5053 1-4 NB = 52.6041 1-4 EEL = 0.0000 VDWAALS = -36.4146 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 5.100 TEMP(K) = 274.67 PRESS = 0.0 Etot = 458.5956 EKtot = 145.7340 EPtot = 312.8617 BOND = 67.1208 ANGLE = 111.0400 DIHED = 107.3691 1-4 NB = 58.5272 1-4 EEL = 0.0000 VDWAALS = -31.1954 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5110 TIME(PS) = 5.110 TEMP(K) = 301.92 PRESS = 0.0 Etot = 456.2906 EKtot = 160.1904 EPtot = 296.1003 BOND = 64.4134 ANGLE = 110.3138 DIHED = 104.5577 1-4 NB = 53.7754 1-4 EEL = 0.0000 VDWAALS = -36.9600 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5120 TIME(PS) = 5.120 TEMP(K) = 303.94 PRESS = 0.0 Etot = 454.7744 EKtot = 161.2638 EPtot = 293.5106 BOND = 69.4328 ANGLE = 99.9581 DIHED = 106.0204 1-4 NB = 50.3573 1-4 EEL = 0.0000 VDWAALS = -32.2581 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5130 TIME(PS) = 5.130 TEMP(K) = 300.97 PRESS = 0.0 Etot = 455.4205 EKtot = 159.6903 EPtot = 295.7302 BOND = 63.5408 ANGLE = 103.3654 DIHED = 104.3235 1-4 NB = 53.9957 1-4 EEL = 0.0000 VDWAALS = -29.4952 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5140 TIME(PS) = 5.140 TEMP(K) = 304.42 PRESS = 0.0 Etot = 455.9020 EKtot = 161.5197 EPtot = 294.3823 BOND = 68.6078 ANGLE = 95.2693 DIHED = 104.7898 1-4 NB = 56.9425 1-4 EEL = 0.0000 VDWAALS = -31.2271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5150 TIME(PS) = 5.150 TEMP(K) = 313.29 PRESS = 0.0 Etot = 457.7419 EKtot = 166.2273 EPtot = 291.5146 BOND = 57.7784 ANGLE = 99.4597 DIHED = 109.1070 1-4 NB = 58.7428 1-4 EEL = 0.0000 VDWAALS = -33.5733 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5160 TIME(PS) = 5.160 TEMP(K) = 317.29 PRESS = 0.0 Etot = 454.3412 EKtot = 168.3500 EPtot = 285.9913 BOND = 64.8120 ANGLE = 94.1208 DIHED = 105.8129 1-4 NB = 55.8695 1-4 EEL = 0.0000 VDWAALS = -34.6239 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5170 TIME(PS) = 5.170 TEMP(K) = 303.59 PRESS = 0.0 Etot = 456.1124 EKtot = 161.0772 EPtot = 295.0352 BOND = 67.2303 ANGLE = 100.9027 DIHED = 107.8830 1-4 NB = 54.7085 1-4 EEL = 0.0000 VDWAALS = -35.6893 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5180 TIME(PS) = 5.180 TEMP(K) = 289.41 PRESS = 0.0 Etot = 458.1841 EKtot = 153.5564 EPtot = 304.6277 BOND = 66.5126 ANGLE = 104.2263 DIHED = 112.8263 1-4 NB = 56.7774 1-4 EEL = 0.0000 VDWAALS = -35.7149 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5190 TIME(PS) = 5.190 TEMP(K) = 312.03 PRESS = 0.0 Etot = 458.7517 EKtot = 165.5577 EPtot = 293.1940 BOND = 66.4308 ANGLE = 90.2438 DIHED = 113.0651 1-4 NB = 58.5308 1-4 EEL = 0.0000 VDWAALS = -35.0765 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 5.200 TEMP(K) = 323.40 PRESS = 0.0 Etot = 460.3523 EKtot = 171.5884 EPtot = 288.7639 BOND = 63.1276 ANGLE = 85.1031 DIHED = 112.4941 1-4 NB = 58.6236 1-4 EEL = 0.0000 VDWAALS = -30.5845 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5210 TIME(PS) = 5.210 TEMP(K) = 300.56 PRESS = 0.0 Etot = 461.2929 EKtot = 159.4690 EPtot = 301.8239 BOND = 59.3395 ANGLE = 112.6955 DIHED = 111.8516 1-4 NB = 54.8501 1-4 EEL = 0.0000 VDWAALS = -36.9128 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5220 TIME(PS) = 5.220 TEMP(K) = 311.00 PRESS = 0.0 Etot = 459.8656 EKtot = 165.0127 EPtot = 294.8529 BOND = 69.9593 ANGLE = 98.4042 DIHED = 108.1814 1-4 NB = 51.9072 1-4 EEL = 0.0000 VDWAALS = -33.5991 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5230 TIME(PS) = 5.230 TEMP(K) = 311.28 PRESS = 0.0 Etot = 458.7833 EKtot = 165.1580 EPtot = 293.6253 BOND = 63.6891 ANGLE = 105.8004 DIHED = 109.3034 1-4 NB = 50.5837 1-4 EEL = 0.0000 VDWAALS = -35.7512 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5240 TIME(PS) = 5.240 TEMP(K) = 276.71 PRESS = 0.0 Etot = 460.3383 EKtot = 146.8146 EPtot = 313.5238 BOND = 70.2787 ANGLE = 116.9635 DIHED = 108.7640 1-4 NB = 50.7676 1-4 EEL = 0.0000 VDWAALS = -33.2499 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5250 TIME(PS) = 5.250 TEMP(K) = 300.26 PRESS = 0.0 Etot = 463.2012 EKtot = 159.3104 EPtot = 303.8908 BOND = 66.5458 ANGLE = 108.1822 DIHED = 107.3787 1-4 NB = 54.1477 1-4 EEL = 0.0000 VDWAALS = -32.3636 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5260 TIME(PS) = 5.260 TEMP(K) = 303.85 PRESS = 0.0 Etot = 465.1962 EKtot = 161.2152 EPtot = 303.9810 BOND = 69.4016 ANGLE = 103.8565 DIHED = 109.1310 1-4 NB = 53.5455 1-4 EEL = 0.0000 VDWAALS = -31.9536 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5270 TIME(PS) = 5.270 TEMP(K) = 334.40 PRESS = 0.0 Etot = 467.4773 EKtot = 177.4255 EPtot = 290.0518 BOND = 72.6109 ANGLE = 96.3428 DIHED = 107.0750 1-4 NB = 49.5276 1-4 EEL = 0.0000 VDWAALS = -35.5045 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5280 TIME(PS) = 5.280 TEMP(K) = 306.54 PRESS = 0.0 Etot = 469.6224 EKtot = 162.6436 EPtot = 306.9788 BOND = 68.8129 ANGLE = 111.3867 DIHED = 109.9200 1-4 NB = 49.0778 1-4 EEL = 0.0000 VDWAALS = -32.2187 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5290 TIME(PS) = 5.290 TEMP(K) = 320.25 PRESS = 0.0 Etot = 469.4463 EKtot = 169.9194 EPtot = 299.5269 BOND = 69.9714 ANGLE = 100.7226 DIHED = 108.3037 1-4 NB = 54.4223 1-4 EEL = 0.0000 VDWAALS = -33.8932 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 5.300 TEMP(K) = 299.60 PRESS = 0.0 Etot = 470.3565 EKtot = 158.9599 EPtot = 311.3965 BOND = 82.1319 ANGLE = 95.7681 DIHED = 111.4888 1-4 NB = 55.3943 1-4 EEL = 0.0000 VDWAALS = -33.3865 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5310 TIME(PS) = 5.310 TEMP(K) = 311.17 PRESS = 0.0 Etot = 468.5933 EKtot = 165.1027 EPtot = 303.4906 BOND = 76.4898 ANGLE = 90.7414 DIHED = 109.8604 1-4 NB = 54.2580 1-4 EEL = 0.0000 VDWAALS = -27.8591 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5320 TIME(PS) = 5.320 TEMP(K) = 323.69 PRESS = 0.0 Etot = 469.1493 EKtot = 171.7422 EPtot = 297.4072 BOND = 62.0836 ANGLE = 111.8507 DIHED = 107.7383 1-4 NB = 53.2771 1-4 EEL = 0.0000 VDWAALS = -37.5426 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5330 TIME(PS) = 5.330 TEMP(K) = 300.19 PRESS = 0.0 Etot = 470.3303 EKtot = 159.2760 EPtot = 311.0542 BOND = 67.2244 ANGLE = 117.6249 DIHED = 108.4231 1-4 NB = 54.7186 1-4 EEL = 0.0000 VDWAALS = -36.9368 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5340 TIME(PS) = 5.340 TEMP(K) = 308.53 PRESS = 0.0 Etot = 471.1057 EKtot = 163.7013 EPtot = 307.4043 BOND = 73.6897 ANGLE = 108.6308 DIHED = 109.4292 1-4 NB = 54.5346 1-4 EEL = 0.0000 VDWAALS = -38.8799 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5350 TIME(PS) = 5.350 TEMP(K) = 304.94 PRESS = 0.0 Etot = 471.5085 EKtot = 161.7968 EPtot = 309.7117 BOND = 73.3192 ANGLE = 101.2595 DIHED = 111.9494 1-4 NB = 56.6531 1-4 EEL = 0.0000 VDWAALS = -33.4694 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5360 TIME(PS) = 5.360 TEMP(K) = 305.74 PRESS = 0.0 Etot = 470.3689 EKtot = 162.2207 EPtot = 308.1481 BOND = 65.8300 ANGLE = 106.4701 DIHED = 108.7634 1-4 NB = 58.1273 1-4 EEL = 0.0000 VDWAALS = -31.0427 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5370 TIME(PS) = 5.370 TEMP(K) = 315.88 PRESS = 0.0 Etot = 469.8334 EKtot = 167.5973 EPtot = 302.2361 BOND = 61.9598 ANGLE = 105.4802 DIHED = 111.5267 1-4 NB = 56.7773 1-4 EEL = 0.0000 VDWAALS = -33.5079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5380 TIME(PS) = 5.380 TEMP(K) = 314.60 PRESS = 0.0 Etot = 474.1268 EKtot = 166.9231 EPtot = 307.2037 BOND = 75.5072 ANGLE = 98.8871 DIHED = 108.4912 1-4 NB = 53.7720 1-4 EEL = 0.0000 VDWAALS = -29.4539 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5390 TIME(PS) = 5.390 TEMP(K) = 296.28 PRESS = 0.0 Etot = 473.2587 EKtot = 157.2014 EPtot = 316.0573 BOND = 72.5888 ANGLE = 107.4312 DIHED = 111.9989 1-4 NB = 53.4464 1-4 EEL = 0.0000 VDWAALS = -29.4081 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 5.400 TEMP(K) = 315.42 PRESS = 0.0 Etot = 473.6346 EKtot = 167.3537 EPtot = 306.2809 BOND = 60.1333 ANGLE = 98.7341 DIHED = 111.3923 1-4 NB = 60.8395 1-4 EEL = 0.0000 VDWAALS = -24.8184 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5410 TIME(PS) = 5.410 TEMP(K) = 308.50 PRESS = 0.0 Etot = 474.6828 EKtot = 163.6847 EPtot = 310.9981 BOND = 69.0542 ANGLE = 96.4777 DIHED = 111.5050 1-4 NB = 62.5846 1-4 EEL = 0.0000 VDWAALS = -28.6235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5420 TIME(PS) = 5.420 TEMP(K) = 290.36 PRESS = 0.0 Etot = 478.5800 EKtot = 154.0611 EPtot = 324.5189 BOND = 81.0784 ANGLE = 103.3966 DIHED = 111.4423 1-4 NB = 58.5072 1-4 EEL = 0.0000 VDWAALS = -29.9055 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5430 TIME(PS) = 5.430 TEMP(K) = 320.38 PRESS = 0.0 Etot = 476.9767 EKtot = 169.9883 EPtot = 306.9885 BOND = 70.3806 ANGLE = 109.5150 DIHED = 107.5867 1-4 NB = 55.0447 1-4 EEL = 0.0000 VDWAALS = -35.5385 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5440 TIME(PS) = 5.440 TEMP(K) = 316.87 PRESS = 0.0 Etot = 476.9808 EKtot = 168.1232 EPtot = 308.8576 BOND = 64.4604 ANGLE = 111.4475 DIHED = 112.9710 1-4 NB = 53.4859 1-4 EEL = 0.0000 VDWAALS = -33.5073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5450 TIME(PS) = 5.450 TEMP(K) = 330.81 PRESS = 0.0 Etot = 479.8699 EKtot = 175.5195 EPtot = 304.3504 BOND = 63.4719 ANGLE = 113.2130 DIHED = 109.4202 1-4 NB = 54.8839 1-4 EEL = 0.0000 VDWAALS = -36.6386 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5460 TIME(PS) = 5.460 TEMP(K) = 320.87 PRESS = 0.0 Etot = 479.7027 EKtot = 170.2449 EPtot = 309.4579 BOND = 67.4411 ANGLE = 101.8825 DIHED = 111.9149 1-4 NB = 57.2395 1-4 EEL = 0.0000 VDWAALS = -29.0202 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5470 TIME(PS) = 5.470 TEMP(K) = 315.92 PRESS = 0.0 Etot = 481.1025 EKtot = 167.6209 EPtot = 313.4816 BOND = 72.6258 ANGLE = 102.6053 DIHED = 112.7941 1-4 NB = 57.7633 1-4 EEL = 0.0000 VDWAALS = -32.3069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5480 TIME(PS) = 5.480 TEMP(K) = 345.00 PRESS = 0.0 Etot = 479.7957 EKtot = 183.0526 EPtot = 296.7432 BOND = 55.0143 ANGLE = 107.1877 DIHED = 110.8667 1-4 NB = 56.3974 1-4 EEL = 0.0000 VDWAALS = -32.7229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5490 TIME(PS) = 5.490 TEMP(K) = 327.21 PRESS = 0.0 Etot = 474.9849 EKtot = 173.6092 EPtot = 301.3757 BOND = 68.9125 ANGLE = 101.4049 DIHED = 110.2501 1-4 NB = 57.0347 1-4 EEL = 0.0000 VDWAALS = -36.2265 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 5.500 TEMP(K) = 328.79 PRESS = 0.0 Etot = 476.0605 EKtot = 174.4481 EPtot = 301.6124 BOND = 72.8798 ANGLE = 102.9918 DIHED = 111.0812 1-4 NB = 52.6784 1-4 EEL = 0.0000 VDWAALS = -38.0188 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5510 TIME(PS) = 5.510 TEMP(K) = 325.83 PRESS = 0.0 Etot = 474.9855 EKtot = 172.8768 EPtot = 302.1087 BOND = 63.4132 ANGLE = 103.9218 DIHED = 114.3449 1-4 NB = 53.7006 1-4 EEL = 0.0000 VDWAALS = -33.2718 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5520 TIME(PS) = 5.520 TEMP(K) = 315.92 PRESS = 0.0 Etot = 470.9684 EKtot = 167.6183 EPtot = 303.3502 BOND = 58.9954 ANGLE = 107.5246 DIHED = 111.7711 1-4 NB = 57.5036 1-4 EEL = 0.0000 VDWAALS = -32.4446 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5530 TIME(PS) = 5.530 TEMP(K) = 331.57 PRESS = 0.0 Etot = 470.3241 EKtot = 175.9233 EPtot = 294.4008 BOND = 59.2240 ANGLE = 99.1178 DIHED = 114.2858 1-4 NB = 52.8835 1-4 EEL = 0.0000 VDWAALS = -31.1102 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5540 TIME(PS) = 5.540 TEMP(K) = 315.60 PRESS = 0.0 Etot = 470.5039 EKtot = 167.4499 EPtot = 303.0540 BOND = 59.6264 ANGLE = 114.3741 DIHED = 113.0808 1-4 NB = 50.0136 1-4 EEL = 0.0000 VDWAALS = -34.0410 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5550 TIME(PS) = 5.550 TEMP(K) = 318.20 PRESS = 0.0 Etot = 473.1327 EKtot = 168.8322 EPtot = 304.3005 BOND = 73.6808 ANGLE = 98.7516 DIHED = 111.2421 1-4 NB = 54.0161 1-4 EEL = 0.0000 VDWAALS = -33.3901 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5560 TIME(PS) = 5.560 TEMP(K) = 291.38 PRESS = 0.0 Etot = 469.4778 EKtot = 154.6027 EPtot = 314.8751 BOND = 68.8362 ANGLE = 116.4064 DIHED = 109.8817 1-4 NB = 54.1798 1-4 EEL = 0.0000 VDWAALS = -34.4290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5570 TIME(PS) = 5.570 TEMP(K) = 307.12 PRESS = 0.0 Etot = 468.3944 EKtot = 162.9533 EPtot = 305.4412 BOND = 65.1461 ANGLE = 109.3271 DIHED = 107.5928 1-4 NB = 57.0312 1-4 EEL = 0.0000 VDWAALS = -33.6561 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5580 TIME(PS) = 5.580 TEMP(K) = 301.69 PRESS = 0.0 Etot = 468.7631 EKtot = 160.0701 EPtot = 308.6931 BOND = 68.1010 ANGLE = 113.0903 DIHED = 109.3993 1-4 NB = 55.1999 1-4 EEL = 0.0000 VDWAALS = -37.0975 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5590 TIME(PS) = 5.590 TEMP(K) = 301.89 PRESS = 0.0 Etot = 466.9801 EKtot = 160.1770 EPtot = 306.8031 BOND = 64.3304 ANGLE = 107.8659 DIHED = 111.0396 1-4 NB = 58.7891 1-4 EEL = 0.0000 VDWAALS = -35.2219 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 5.600 TEMP(K) = 320.61 PRESS = 0.0 Etot = 469.0695 EKtot = 170.1069 EPtot = 298.9626 BOND = 62.4976 ANGLE = 105.4355 DIHED = 109.9271 1-4 NB = 59.1779 1-4 EEL = 0.0000 VDWAALS = -38.0755 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5610 TIME(PS) = 5.610 TEMP(K) = 303.49 PRESS = 0.0 Etot = 468.7376 EKtot = 161.0245 EPtot = 307.7131 BOND = 66.1254 ANGLE = 112.8656 DIHED = 110.4382 1-4 NB = 57.5964 1-4 EEL = 0.0000 VDWAALS = -39.3125 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5620 TIME(PS) = 5.620 TEMP(K) = 315.61 PRESS = 0.0 Etot = 469.4796 EKtot = 167.4585 EPtot = 302.0211 BOND = 65.5344 ANGLE = 105.3559 DIHED = 109.9736 1-4 NB = 57.6161 1-4 EEL = 0.0000 VDWAALS = -36.4588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5630 TIME(PS) = 5.630 TEMP(K) = 318.28 PRESS = 0.0 Etot = 471.9639 EKtot = 168.8724 EPtot = 303.0915 BOND = 60.0993 ANGLE = 107.2107 DIHED = 115.8931 1-4 NB = 55.4934 1-4 EEL = 0.0000 VDWAALS = -35.6051 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5640 TIME(PS) = 5.640 TEMP(K) = 315.46 PRESS = 0.0 Etot = 471.7533 EKtot = 167.3774 EPtot = 304.3759 BOND = 72.5000 ANGLE = 97.4697 DIHED = 114.5711 1-4 NB = 56.4356 1-4 EEL = 0.0000 VDWAALS = -36.6005 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5650 TIME(PS) = 5.650 TEMP(K) = 312.33 PRESS = 0.0 Etot = 472.7931 EKtot = 165.7162 EPtot = 307.0769 BOND = 64.3863 ANGLE = 104.0436 DIHED = 117.5447 1-4 NB = 57.3708 1-4 EEL = 0.0000 VDWAALS = -36.2684 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5660 TIME(PS) = 5.660 TEMP(K) = 322.32 PRESS = 0.0 Etot = 474.3952 EKtot = 171.0173 EPtot = 303.3780 BOND = 64.9247 ANGLE = 103.0156 DIHED = 114.6667 1-4 NB = 56.2603 1-4 EEL = 0.0000 VDWAALS = -35.4893 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5670 TIME(PS) = 5.670 TEMP(K) = 313.79 PRESS = 0.0 Etot = 474.0358 EKtot = 166.4883 EPtot = 307.5475 BOND = 66.3556 ANGLE = 107.3020 DIHED = 114.8513 1-4 NB = 55.3472 1-4 EEL = 0.0000 VDWAALS = -36.3085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5680 TIME(PS) = 5.680 TEMP(K) = 327.70 PRESS = 0.0 Etot = 473.2749 EKtot = 173.8705 EPtot = 299.4044 BOND = 69.9068 ANGLE = 91.2428 DIHED = 115.0348 1-4 NB = 57.5171 1-4 EEL = 0.0000 VDWAALS = -34.2971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5690 TIME(PS) = 5.690 TEMP(K) = 303.47 PRESS = 0.0 Etot = 472.1937 EKtot = 161.0167 EPtot = 311.1769 BOND = 60.5055 ANGLE = 112.6194 DIHED = 117.3854 1-4 NB = 58.8466 1-4 EEL = 0.0000 VDWAALS = -38.1800 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 5.700 TEMP(K) = 309.86 PRESS = 0.0 Etot = 473.5069 EKtot = 164.4055 EPtot = 309.1013 BOND = 65.5918 ANGLE = 103.7998 DIHED = 115.6840 1-4 NB = 60.5861 1-4 EEL = 0.0000 VDWAALS = -36.5604 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5710 TIME(PS) = 5.710 TEMP(K) = 300.58 PRESS = 0.0 Etot = 473.2151 EKtot = 159.4801 EPtot = 313.7350 BOND = 62.7062 ANGLE = 108.8695 DIHED = 117.3085 1-4 NB = 59.3893 1-4 EEL = 0.0000 VDWAALS = -34.5384 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5720 TIME(PS) = 5.720 TEMP(K) = 281.33 PRESS = 0.0 Etot = 471.8608 EKtot = 149.2686 EPtot = 322.5922 BOND = 73.9484 ANGLE = 107.2204 DIHED = 119.0107 1-4 NB = 58.2380 1-4 EEL = 0.0000 VDWAALS = -35.8253 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5730 TIME(PS) = 5.730 TEMP(K) = 295.44 PRESS = 0.0 Etot = 472.8211 EKtot = 156.7545 EPtot = 316.0666 BOND = 67.7215 ANGLE = 105.1403 DIHED = 116.4814 1-4 NB = 60.1244 1-4 EEL = 0.0000 VDWAALS = -33.4010 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5740 TIME(PS) = 5.740 TEMP(K) = 295.69 PRESS = 0.0 Etot = 474.7644 EKtot = 156.8889 EPtot = 317.8755 BOND = 68.1992 ANGLE = 116.2067 DIHED = 111.7625 1-4 NB = 57.1598 1-4 EEL = 0.0000 VDWAALS = -35.4527 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5750 TIME(PS) = 5.750 TEMP(K) = 323.32 PRESS = 0.0 Etot = 475.7793 EKtot = 171.5456 EPtot = 304.2336 BOND = 59.1743 ANGLE = 110.3823 DIHED = 111.3552 1-4 NB = 57.6816 1-4 EEL = 0.0000 VDWAALS = -34.3599 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5760 TIME(PS) = 5.760 TEMP(K) = 314.68 PRESS = 0.0 Etot = 476.8191 EKtot = 166.9651 EPtot = 309.8540 BOND = 76.2530 ANGLE = 108.9618 DIHED = 110.2669 1-4 NB = 54.4912 1-4 EEL = 0.0000 VDWAALS = -40.1190 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5770 TIME(PS) = 5.770 TEMP(K) = 347.28 PRESS = 0.0 Etot = 477.5331 EKtot = 184.2603 EPtot = 293.2728 BOND = 66.6860 ANGLE = 97.1419 DIHED = 111.8081 1-4 NB = 54.6698 1-4 EEL = 0.0000 VDWAALS = -37.0330 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5780 TIME(PS) = 5.780 TEMP(K) = 335.85 PRESS = 0.0 Etot = 478.1061 EKtot = 178.1960 EPtot = 299.9102 BOND = 61.5572 ANGLE = 105.0408 DIHED = 111.3788 1-4 NB = 59.9146 1-4 EEL = 0.0000 VDWAALS = -37.9812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5790 TIME(PS) = 5.790 TEMP(K) = 325.02 PRESS = 0.0 Etot = 476.5755 EKtot = 172.4514 EPtot = 304.1242 BOND = 64.9953 ANGLE = 104.2198 DIHED = 115.9063 1-4 NB = 57.6344 1-4 EEL = 0.0000 VDWAALS = -38.6316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 5.800 TEMP(K) = 318.63 PRESS = 0.0 Etot = 475.5018 EKtot = 169.0575 EPtot = 306.4443 BOND = 69.3617 ANGLE = 110.8263 DIHED = 113.9714 1-4 NB = 52.0498 1-4 EEL = 0.0000 VDWAALS = -39.7649 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5810 TIME(PS) = 5.810 TEMP(K) = 298.63 PRESS = 0.0 Etot = 476.3806 EKtot = 158.4447 EPtot = 317.9359 BOND = 74.9083 ANGLE = 120.0589 DIHED = 115.1221 1-4 NB = 50.0394 1-4 EEL = 0.0000 VDWAALS = -42.1927 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5820 TIME(PS) = 5.820 TEMP(K) = 302.10 PRESS = 0.0 Etot = 473.7695 EKtot = 160.2886 EPtot = 313.4809 BOND = 69.5519 ANGLE = 115.4920 DIHED = 113.1314 1-4 NB = 53.3847 1-4 EEL = 0.0000 VDWAALS = -38.0791 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5830 TIME(PS) = 5.830 TEMP(K) = 319.49 PRESS = 0.0 Etot = 474.9743 EKtot = 169.5168 EPtot = 305.4575 BOND = 64.2733 ANGLE = 107.0873 DIHED = 114.2417 1-4 NB = 56.1652 1-4 EEL = 0.0000 VDWAALS = -36.3100 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5840 TIME(PS) = 5.840 TEMP(K) = 321.12 PRESS = 0.0 Etot = 473.5060 EKtot = 170.3782 EPtot = 303.1278 BOND = 65.7316 ANGLE = 92.3041 DIHED = 117.2733 1-4 NB = 59.1859 1-4 EEL = 0.0000 VDWAALS = -31.3672 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5850 TIME(PS) = 5.850 TEMP(K) = 297.77 PRESS = 0.0 Etot = 476.5929 EKtot = 157.9921 EPtot = 318.6009 BOND = 76.6077 ANGLE = 98.4304 DIHED = 120.1218 1-4 NB = 57.9107 1-4 EEL = 0.0000 VDWAALS = -34.4697 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5860 TIME(PS) = 5.860 TEMP(K) = 309.12 PRESS = 0.0 Etot = 478.5712 EKtot = 164.0123 EPtot = 314.5589 BOND = 70.7155 ANGLE = 107.8548 DIHED = 116.0109 1-4 NB = 57.3618 1-4 EEL = 0.0000 VDWAALS = -37.3840 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5870 TIME(PS) = 5.870 TEMP(K) = 324.07 PRESS = 0.0 Etot = 478.3129 EKtot = 171.9442 EPtot = 306.3687 BOND = 63.4929 ANGLE = 106.8172 DIHED = 117.2734 1-4 NB = 57.9639 1-4 EEL = 0.0000 VDWAALS = -39.1787 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5880 TIME(PS) = 5.880 TEMP(K) = 318.24 PRESS = 0.0 Etot = 477.7319 EKtot = 168.8514 EPtot = 308.8805 BOND = 66.9483 ANGLE = 110.3713 DIHED = 114.1125 1-4 NB = 53.9810 1-4 EEL = 0.0000 VDWAALS = -36.5327 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5890 TIME(PS) = 5.890 TEMP(K) = 315.92 PRESS = 0.0 Etot = 477.7384 EKtot = 167.6189 EPtot = 310.1195 BOND = 74.8076 ANGLE = 103.5715 DIHED = 115.4110 1-4 NB = 53.0609 1-4 EEL = 0.0000 VDWAALS = -36.7315 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 5.900 TEMP(K) = 323.18 PRESS = 0.0 Etot = 480.0001 EKtot = 171.4744 EPtot = 308.5257 BOND = 71.2848 ANGLE = 100.2871 DIHED = 115.3326 1-4 NB = 55.4352 1-4 EEL = 0.0000 VDWAALS = -33.8140 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5910 TIME(PS) = 5.910 TEMP(K) = 314.98 PRESS = 0.0 Etot = 480.0282 EKtot = 167.1230 EPtot = 312.9052 BOND = 61.8856 ANGLE = 108.2790 DIHED = 115.2104 1-4 NB = 59.8169 1-4 EEL = 0.0000 VDWAALS = -32.2866 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5920 TIME(PS) = 5.920 TEMP(K) = 354.43 PRESS = 0.0 Etot = 479.6091 EKtot = 188.0528 EPtot = 291.5563 BOND = 56.1523 ANGLE = 99.5311 DIHED = 118.5776 1-4 NB = 54.1466 1-4 EEL = 0.0000 VDWAALS = -36.8513 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5930 TIME(PS) = 5.930 TEMP(K) = 337.79 PRESS = 0.0 Etot = 479.7635 EKtot = 179.2241 EPtot = 300.5394 BOND = 62.4768 ANGLE = 101.8274 DIHED = 118.7860 1-4 NB = 52.2086 1-4 EEL = 0.0000 VDWAALS = -34.7595 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5940 TIME(PS) = 5.940 TEMP(K) = 322.30 PRESS = 0.0 Etot = 478.0783 EKtot = 171.0048 EPtot = 307.0735 BOND = 61.6535 ANGLE = 114.4187 DIHED = 117.6368 1-4 NB = 52.1925 1-4 EEL = 0.0000 VDWAALS = -38.8281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5950 TIME(PS) = 5.950 TEMP(K) = 295.76 PRESS = 0.0 Etot = 477.0317 EKtot = 156.9234 EPtot = 320.1083 BOND = 63.7689 ANGLE = 117.0414 DIHED = 118.7215 1-4 NB = 54.5768 1-4 EEL = 0.0000 VDWAALS = -34.0003 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5960 TIME(PS) = 5.960 TEMP(K) = 324.63 PRESS = 0.0 Etot = 479.5368 EKtot = 172.2426 EPtot = 307.2942 BOND = 67.8995 ANGLE = 105.8009 DIHED = 117.5471 1-4 NB = 54.4998 1-4 EEL = 0.0000 VDWAALS = -38.4531 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5970 TIME(PS) = 5.970 TEMP(K) = 321.53 PRESS = 0.0 Etot = 479.3209 EKtot = 170.5962 EPtot = 308.7247 BOND = 61.9571 ANGLE = 105.6751 DIHED = 116.7243 1-4 NB = 56.7521 1-4 EEL = 0.0000 VDWAALS = -32.3840 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5980 TIME(PS) = 5.980 TEMP(K) = 307.68 PRESS = 0.0 Etot = 481.1872 EKtot = 163.2510 EPtot = 317.9362 BOND = 56.9901 ANGLE = 118.5456 DIHED = 115.2455 1-4 NB = 61.9693 1-4 EEL = 0.0000 VDWAALS = -34.8144 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5990 TIME(PS) = 5.990 TEMP(K) = 317.75 PRESS = 0.0 Etot = 482.9904 EKtot = 168.5911 EPtot = 314.3993 BOND = 59.1065 ANGLE = 102.0416 DIHED = 121.6309 1-4 NB = 62.7354 1-4 EEL = 0.0000 VDWAALS = -31.1151 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4299 KE Rot = 0.8761 C.O.M. Vel = 0.027021 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) = 318.01 PRESS = 0.0 Etot = 480.8644 EKtot = 168.7303 EPtot = 312.1341 BOND = 66.4858 ANGLE = 108.1055 DIHED = 114.0403 1-4 NB = 56.2639 1-4 EEL = 0.0000 VDWAALS = -32.7615 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6010 TIME(PS) = 6.010 TEMP(K) = 313.85 PRESS = 0.0 Etot = 479.2301 EKtot = 166.5251 EPtot = 312.7050 BOND = 65.7859 ANGLE = 110.4346 DIHED = 113.4675 1-4 NB = 55.3379 1-4 EEL = 0.0000 VDWAALS = -32.3208 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6020 TIME(PS) = 6.020 TEMP(K) = 301.71 PRESS = 0.0 Etot = 480.0878 EKtot = 160.0807 EPtot = 320.0070 BOND = 67.0492 ANGLE = 118.0101 DIHED = 116.0195 1-4 NB = 55.9338 1-4 EEL = 0.0000 VDWAALS = -37.0056 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6030 TIME(PS) = 6.030 TEMP(K) = 349.49 PRESS = 0.0 Etot = 481.4973 EKtot = 185.4316 EPtot = 296.0657 BOND = 56.6882 ANGLE = 97.4089 DIHED = 116.3239 1-4 NB = 58.0532 1-4 EEL = 0.0000 VDWAALS = -32.4085 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6040 TIME(PS) = 6.040 TEMP(K) = 304.75 PRESS = 0.0 Etot = 482.4810 EKtot = 161.6930 EPtot = 320.7879 BOND = 65.6444 ANGLE = 112.2249 DIHED = 117.8578 1-4 NB = 59.2488 1-4 EEL = 0.0000 VDWAALS = -34.1880 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6050 TIME(PS) = 6.050 TEMP(K) = 338.89 PRESS = 0.0 Etot = 484.4056 EKtot = 179.8094 EPtot = 304.5962 BOND = 69.6540 ANGLE = 101.7999 DIHED = 110.1668 1-4 NB = 57.8891 1-4 EEL = 0.0000 VDWAALS = -34.9135 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6060 TIME(PS) = 6.060 TEMP(K) = 335.01 PRESS = 0.0 Etot = 483.7450 EKtot = 177.7516 EPtot = 305.9934 BOND = 71.8954 ANGLE = 97.8903 DIHED = 112.1456 1-4 NB = 57.2827 1-4 EEL = 0.0000 VDWAALS = -33.2206 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6070 TIME(PS) = 6.070 TEMP(K) = 324.18 PRESS = 0.0 Etot = 484.3811 EKtot = 172.0030 EPtot = 312.3781 BOND = 63.7842 ANGLE = 112.1245 DIHED = 114.9378 1-4 NB = 59.9970 1-4 EEL = 0.0000 VDWAALS = -38.4654 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6080 TIME(PS) = 6.080 TEMP(K) = 325.39 PRESS = 0.0 Etot = 482.4420 EKtot = 172.6459 EPtot = 309.7961 BOND = 68.0471 ANGLE = 109.3223 DIHED = 115.5028 1-4 NB = 54.3969 1-4 EEL = 0.0000 VDWAALS = -37.4731 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6090 TIME(PS) = 6.090 TEMP(K) = 313.03 PRESS = 0.0 Etot = 483.2416 EKtot = 166.0884 EPtot = 317.1532 BOND = 69.0404 ANGLE = 115.1792 DIHED = 115.6114 1-4 NB = 52.8238 1-4 EEL = 0.0000 VDWAALS = -35.5017 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 6.100 TEMP(K) = 298.47 PRESS = 0.0 Etot = 479.3432 EKtot = 158.3617 EPtot = 320.9815 BOND = 80.4067 ANGLE = 99.9880 DIHED = 119.0247 1-4 NB = 55.6139 1-4 EEL = 0.0000 VDWAALS = -34.0517 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6110 TIME(PS) = 6.110 TEMP(K) = 292.28 PRESS = 0.0 Etot = 478.0795 EKtot = 155.0777 EPtot = 323.0018 BOND = 66.2600 ANGLE = 111.8000 DIHED = 116.9307 1-4 NB = 58.3639 1-4 EEL = 0.0000 VDWAALS = -30.3528 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6120 TIME(PS) = 6.120 TEMP(K) = 309.99 PRESS = 0.0 Etot = 474.3039 EKtot = 164.4769 EPtot = 309.8271 BOND = 57.8565 ANGLE = 109.5739 DIHED = 111.2727 1-4 NB = 62.8168 1-4 EEL = 0.0000 VDWAALS = -31.6927 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6130 TIME(PS) = 6.130 TEMP(K) = 299.73 PRESS = 0.0 Etot = 473.9263 EKtot = 159.0322 EPtot = 314.8941 BOND = 61.3836 ANGLE = 115.8787 DIHED = 112.0270 1-4 NB = 60.7491 1-4 EEL = 0.0000 VDWAALS = -35.1443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6140 TIME(PS) = 6.140 TEMP(K) = 308.62 PRESS = 0.0 Etot = 475.2636 EKtot = 163.7478 EPtot = 311.5158 BOND = 69.7294 ANGLE = 102.7392 DIHED = 110.9219 1-4 NB = 59.9455 1-4 EEL = 0.0000 VDWAALS = -31.8201 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6150 TIME(PS) = 6.150 TEMP(K) = 307.21 PRESS = 0.0 Etot = 473.4242 EKtot = 163.0001 EPtot = 310.4241 BOND = 70.7258 ANGLE = 106.6674 DIHED = 113.3577 1-4 NB = 57.5485 1-4 EEL = 0.0000 VDWAALS = -37.8752 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6160 TIME(PS) = 6.160 TEMP(K) = 323.60 PRESS = 0.0 Etot = 473.8111 EKtot = 171.6946 EPtot = 302.1166 BOND = 63.2425 ANGLE = 106.4059 DIHED = 114.8996 1-4 NB = 55.4713 1-4 EEL = 0.0000 VDWAALS = -37.9027 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6170 TIME(PS) = 6.170 TEMP(K) = 326.90 PRESS = 0.0 Etot = 474.1298 EKtot = 173.4461 EPtot = 300.6837 BOND = 60.3397 ANGLE = 111.4430 DIHED = 113.2742 1-4 NB = 54.0947 1-4 EEL = 0.0000 VDWAALS = -38.4680 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6180 TIME(PS) = 6.180 TEMP(K) = 309.74 PRESS = 0.0 Etot = 470.9568 EKtot = 164.3402 EPtot = 306.6166 BOND = 70.8920 ANGLE = 105.0632 DIHED = 116.1439 1-4 NB = 53.0127 1-4 EEL = 0.0000 VDWAALS = -38.4952 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6190 TIME(PS) = 6.190 TEMP(K) = 315.20 PRESS = 0.0 Etot = 469.2375 EKtot = 167.2411 EPtot = 301.9964 BOND = 76.5090 ANGLE = 93.1911 DIHED = 116.2631 1-4 NB = 53.2644 1-4 EEL = 0.0000 VDWAALS = -37.2313 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 6.200 TEMP(K) = 291.43 PRESS = 0.0 Etot = 468.8269 EKtot = 154.6270 EPtot = 314.2000 BOND = 73.3620 ANGLE = 103.5987 DIHED = 113.9654 1-4 NB = 57.6041 1-4 EEL = 0.0000 VDWAALS = -34.3302 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6210 TIME(PS) = 6.210 TEMP(K) = 300.92 PRESS = 0.0 Etot = 469.5703 EKtot = 159.6622 EPtot = 309.9081 BOND = 63.3091 ANGLE = 110.3861 DIHED = 114.2011 1-4 NB = 58.6380 1-4 EEL = 0.0000 VDWAALS = -36.6261 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6220 TIME(PS) = 6.220 TEMP(K) = 283.80 PRESS = 0.0 Etot = 468.1801 EKtot = 150.5792 EPtot = 317.6009 BOND = 70.0940 ANGLE = 112.6393 DIHED = 120.2502 1-4 NB = 54.0979 1-4 EEL = 0.0000 VDWAALS = -39.4804 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6230 TIME(PS) = 6.230 TEMP(K) = 297.58 PRESS = 0.0 Etot = 465.4234 EKtot = 157.8876 EPtot = 307.5358 BOND = 67.1521 ANGLE = 104.8140 DIHED = 117.3527 1-4 NB = 55.4442 1-4 EEL = 0.0000 VDWAALS = -37.2272 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6240 TIME(PS) = 6.240 TEMP(K) = 320.04 PRESS = 0.0 Etot = 463.9764 EKtot = 169.8085 EPtot = 294.1680 BOND = 56.0819 ANGLE = 100.7601 DIHED = 120.4607 1-4 NB = 55.7605 1-4 EEL = 0.0000 VDWAALS = -38.8952 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6250 TIME(PS) = 6.250 TEMP(K) = 311.39 PRESS = 0.0 Etot = 463.8199 EKtot = 165.2149 EPtot = 298.6050 BOND = 56.5285 ANGLE = 102.1936 DIHED = 121.0382 1-4 NB = 56.8447 1-4 EEL = 0.0000 VDWAALS = -38.0000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6260 TIME(PS) = 6.260 TEMP(K) = 328.90 PRESS = 0.0 Etot = 464.6674 EKtot = 174.5075 EPtot = 290.1600 BOND = 53.4013 ANGLE = 97.1564 DIHED = 118.6531 1-4 NB = 58.4896 1-4 EEL = 0.0000 VDWAALS = -37.5405 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6270 TIME(PS) = 6.270 TEMP(K) = 312.38 PRESS = 0.0 Etot = 467.0970 EKtot = 165.7424 EPtot = 301.3547 BOND = 63.0285 ANGLE = 105.4392 DIHED = 115.2134 1-4 NB = 57.0678 1-4 EEL = 0.0000 VDWAALS = -39.3943 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6280 TIME(PS) = 6.280 TEMP(K) = 300.52 PRESS = 0.0 Etot = 464.0605 EKtot = 159.4518 EPtot = 304.6086 BOND = 61.5496 ANGLE = 103.8721 DIHED = 118.1196 1-4 NB = 57.1583 1-4 EEL = 0.0000 VDWAALS = -36.0910 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6290 TIME(PS) = 6.290 TEMP(K) = 293.54 PRESS = 0.0 Etot = 461.1235 EKtot = 155.7478 EPtot = 305.3757 BOND = 63.9109 ANGLE = 99.5225 DIHED = 118.2049 1-4 NB = 59.7770 1-4 EEL = 0.0000 VDWAALS = -36.0396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 6.300 TEMP(K) = 317.23 PRESS = 0.0 Etot = 463.7317 EKtot = 168.3174 EPtot = 295.4143 BOND = 59.9122 ANGLE = 91.7355 DIHED = 117.7396 1-4 NB = 58.8512 1-4 EEL = 0.0000 VDWAALS = -32.8241 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6310 TIME(PS) = 6.310 TEMP(K) = 299.97 PRESS = 0.0 Etot = 463.6209 EKtot = 159.1608 EPtot = 304.4601 BOND = 59.4617 ANGLE = 105.9434 DIHED = 116.1191 1-4 NB = 59.4012 1-4 EEL = 0.0000 VDWAALS = -36.4652 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6320 TIME(PS) = 6.320 TEMP(K) = 327.60 PRESS = 0.0 Etot = 462.8889 EKtot = 173.8207 EPtot = 289.0682 BOND = 51.0707 ANGLE = 100.7616 DIHED = 117.3533 1-4 NB = 56.8921 1-4 EEL = 0.0000 VDWAALS = -37.0095 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6330 TIME(PS) = 6.330 TEMP(K) = 314.27 PRESS = 0.0 Etot = 462.9650 EKtot = 166.7454 EPtot = 296.2196 BOND = 59.1325 ANGLE = 100.6621 DIHED = 119.7103 1-4 NB = 54.4522 1-4 EEL = 0.0000 VDWAALS = -37.7374 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6340 TIME(PS) = 6.340 TEMP(K) = 307.03 PRESS = 0.0 Etot = 463.8136 EKtot = 162.9020 EPtot = 300.9116 BOND = 74.4242 ANGLE = 96.4109 DIHED = 113.9121 1-4 NB = 53.5565 1-4 EEL = 0.0000 VDWAALS = -37.3921 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6350 TIME(PS) = 6.350 TEMP(K) = 307.83 PRESS = 0.0 Etot = 463.6582 EKtot = 163.3273 EPtot = 300.3309 BOND = 65.4735 ANGLE = 105.4327 DIHED = 112.2460 1-4 NB = 51.6049 1-4 EEL = 0.0000 VDWAALS = -34.4262 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6360 TIME(PS) = 6.360 TEMP(K) = 309.25 PRESS = 0.0 Etot = 466.8396 EKtot = 164.0834 EPtot = 302.7563 BOND = 67.0040 ANGLE = 105.4191 DIHED = 114.9229 1-4 NB = 55.0808 1-4 EEL = 0.0000 VDWAALS = -39.6706 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6370 TIME(PS) = 6.370 TEMP(K) = 294.02 PRESS = 0.0 Etot = 465.5674 EKtot = 156.0034 EPtot = 309.5640 BOND = 60.1246 ANGLE = 114.6995 DIHED = 115.7889 1-4 NB = 55.6059 1-4 EEL = 0.0000 VDWAALS = -36.6549 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6380 TIME(PS) = 6.380 TEMP(K) = 311.71 PRESS = 0.0 Etot = 464.5573 EKtot = 165.3890 EPtot = 299.1683 BOND = 64.9414 ANGLE = 102.3586 DIHED = 113.9712 1-4 NB = 55.2171 1-4 EEL = 0.0000 VDWAALS = -37.3201 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6390 TIME(PS) = 6.390 TEMP(K) = 316.19 PRESS = 0.0 Etot = 463.1146 EKtot = 167.7637 EPtot = 295.3509 BOND = 67.8473 ANGLE = 96.5064 DIHED = 112.2198 1-4 NB = 55.3962 1-4 EEL = 0.0000 VDWAALS = -36.6188 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 6.400 TEMP(K) = 299.51 PRESS = 0.0 Etot = 464.7425 EKtot = 158.9140 EPtot = 305.8285 BOND = 72.4263 ANGLE = 102.4432 DIHED = 113.8686 1-4 NB = 57.1544 1-4 EEL = 0.0000 VDWAALS = -40.0640 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6410 TIME(PS) = 6.410 TEMP(K) = 306.90 PRESS = 0.0 Etot = 463.1899 EKtot = 162.8352 EPtot = 300.3547 BOND = 66.3486 ANGLE = 91.0154 DIHED = 115.9465 1-4 NB = 58.5584 1-4 EEL = 0.0000 VDWAALS = -31.5142 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6420 TIME(PS) = 6.420 TEMP(K) = 303.66 PRESS = 0.0 Etot = 463.6804 EKtot = 161.1174 EPtot = 302.5630 BOND = 58.6653 ANGLE = 105.3668 DIHED = 113.4357 1-4 NB = 58.1759 1-4 EEL = 0.0000 VDWAALS = -33.0807 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6430 TIME(PS) = 6.430 TEMP(K) = 287.16 PRESS = 0.0 Etot = 463.9383 EKtot = 152.3635 EPtot = 311.5748 BOND = 73.4176 ANGLE = 94.6641 DIHED = 113.2111 1-4 NB = 61.1814 1-4 EEL = 0.0000 VDWAALS = -30.8994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6440 TIME(PS) = 6.440 TEMP(K) = 308.66 PRESS = 0.0 Etot = 463.6466 EKtot = 163.7691 EPtot = 299.8776 BOND = 61.8734 ANGLE = 102.1424 DIHED = 114.9330 1-4 NB = 57.6942 1-4 EEL = 0.0000 VDWAALS = -36.7654 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6450 TIME(PS) = 6.450 TEMP(K) = 305.90 PRESS = 0.0 Etot = 465.1971 EKtot = 162.3025 EPtot = 302.8946 BOND = 69.2055 ANGLE = 101.4323 DIHED = 112.8519 1-4 NB = 56.4676 1-4 EEL = 0.0000 VDWAALS = -37.0628 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6460 TIME(PS) = 6.460 TEMP(K) = 306.64 PRESS = 0.0 Etot = 463.3606 EKtot = 162.6996 EPtot = 300.6610 BOND = 66.4869 ANGLE = 103.5095 DIHED = 111.3707 1-4 NB = 56.2912 1-4 EEL = 0.0000 VDWAALS = -36.9973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6470 TIME(PS) = 6.470 TEMP(K) = 304.99 PRESS = 0.0 Etot = 465.6319 EKtot = 161.8199 EPtot = 303.8120 BOND = 63.0075 ANGLE = 99.8016 DIHED = 119.0404 1-4 NB = 57.2691 1-4 EEL = 0.0000 VDWAALS = -35.3066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6480 TIME(PS) = 6.480 TEMP(K) = 293.25 PRESS = 0.0 Etot = 464.1192 EKtot = 155.5948 EPtot = 308.5244 BOND = 67.4984 ANGLE = 104.2714 DIHED = 113.6231 1-4 NB = 58.0288 1-4 EEL = 0.0000 VDWAALS = -34.8973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6490 TIME(PS) = 6.490 TEMP(K) = 299.75 PRESS = 0.0 Etot = 464.4101 EKtot = 159.0427 EPtot = 305.3674 BOND = 67.7523 ANGLE = 100.4500 DIHED = 116.5147 1-4 NB = 56.1737 1-4 EEL = 0.0000 VDWAALS = -35.5234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 6.500 TEMP(K) = 315.61 PRESS = 0.0 Etot = 462.3488 EKtot = 167.4563 EPtot = 294.8924 BOND = 64.0998 ANGLE = 102.3871 DIHED = 113.0323 1-4 NB = 52.7018 1-4 EEL = 0.0000 VDWAALS = -37.3286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6510 TIME(PS) = 6.510 TEMP(K) = 291.72 PRESS = 0.0 Etot = 462.0197 EKtot = 154.7783 EPtot = 307.2414 BOND = 68.4147 ANGLE = 106.1213 DIHED = 117.5464 1-4 NB = 53.5413 1-4 EEL = 0.0000 VDWAALS = -38.3824 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6520 TIME(PS) = 6.520 TEMP(K) = 303.56 PRESS = 0.0 Etot = 460.9466 EKtot = 161.0652 EPtot = 299.8814 BOND = 69.9142 ANGLE = 97.2374 DIHED = 110.8168 1-4 NB = 56.0693 1-4 EEL = 0.0000 VDWAALS = -34.1562 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6530 TIME(PS) = 6.530 TEMP(K) = 331.71 PRESS = 0.0 Etot = 457.4461 EKtot = 175.9991 EPtot = 281.4470 BOND = 52.4556 ANGLE = 91.1607 DIHED = 110.2200 1-4 NB = 58.9186 1-4 EEL = 0.0000 VDWAALS = -31.3079 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6540 TIME(PS) = 6.540 TEMP(K) = 303.60 PRESS = 0.0 Etot = 455.9342 EKtot = 161.0824 EPtot = 294.8518 BOND = 64.6476 ANGLE = 89.8004 DIHED = 111.1636 1-4 NB = 58.5044 1-4 EEL = 0.0000 VDWAALS = -29.2643 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6550 TIME(PS) = 6.550 TEMP(K) = 304.18 PRESS = 0.0 Etot = 457.8673 EKtot = 161.3904 EPtot = 296.4769 BOND = 64.5762 ANGLE = 90.0732 DIHED = 110.4233 1-4 NB = 60.4208 1-4 EEL = 0.0000 VDWAALS = -29.0166 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6560 TIME(PS) = 6.560 TEMP(K) = 284.92 PRESS = 0.0 Etot = 456.4359 EKtot = 151.1736 EPtot = 305.2623 BOND = 56.5671 ANGLE = 102.2005 DIHED = 110.8542 1-4 NB = 62.3961 1-4 EEL = 0.0000 VDWAALS = -26.7557 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6570 TIME(PS) = 6.570 TEMP(K) = 302.37 PRESS = 0.0 Etot = 453.9266 EKtot = 160.4334 EPtot = 293.4932 BOND = 60.1289 ANGLE = 101.8253 DIHED = 108.8057 1-4 NB = 59.5758 1-4 EEL = 0.0000 VDWAALS = -36.8424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6580 TIME(PS) = 6.580 TEMP(K) = 293.84 PRESS = 0.0 Etot = 449.7064 EKtot = 155.9076 EPtot = 293.7988 BOND = 70.6532 ANGLE = 89.5444 DIHED = 115.0783 1-4 NB = 54.2102 1-4 EEL = 0.0000 VDWAALS = -35.6874 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6590 TIME(PS) = 6.590 TEMP(K) = 309.10 PRESS = 0.0 Etot = 450.4791 EKtot = 164.0017 EPtot = 286.4775 BOND = 65.6924 ANGLE = 97.5459 DIHED = 110.0831 1-4 NB = 53.1613 1-4 EEL = 0.0000 VDWAALS = -40.0053 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 6.600 TEMP(K) = 285.70 PRESS = 0.0 Etot = 449.5375 EKtot = 151.5867 EPtot = 297.9508 BOND = 66.8483 ANGLE = 96.8821 DIHED = 111.5306 1-4 NB = 56.8910 1-4 EEL = 0.0000 VDWAALS = -34.2011 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6610 TIME(PS) = 6.610 TEMP(K) = 278.35 PRESS = 0.0 Etot = 451.1677 EKtot = 147.6884 EPtot = 303.4794 BOND = 62.4390 ANGLE = 104.3899 DIHED = 117.6569 1-4 NB = 57.9103 1-4 EEL = 0.0000 VDWAALS = -38.9168 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6620 TIME(PS) = 6.620 TEMP(K) = 304.06 PRESS = 0.0 Etot = 451.3065 EKtot = 161.3263 EPtot = 289.9802 BOND = 60.8315 ANGLE = 97.4211 DIHED = 113.2044 1-4 NB = 55.1246 1-4 EEL = 0.0000 VDWAALS = -36.6014 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6630 TIME(PS) = 6.630 TEMP(K) = 283.10 PRESS = 0.0 Etot = 451.1198 EKtot = 150.2092 EPtot = 300.9107 BOND = 69.6549 ANGLE = 100.5942 DIHED = 116.9048 1-4 NB = 52.6258 1-4 EEL = 0.0000 VDWAALS = -38.8690 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6640 TIME(PS) = 6.640 TEMP(K) = 291.02 PRESS = 0.0 Etot = 451.9588 EKtot = 154.4078 EPtot = 297.5510 BOND = 73.4012 ANGLE = 92.2000 DIHED = 113.9752 1-4 NB = 51.9284 1-4 EEL = 0.0000 VDWAALS = -33.9537 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6650 TIME(PS) = 6.650 TEMP(K) = 295.65 PRESS = 0.0 Etot = 449.1430 EKtot = 156.8671 EPtot = 292.2759 BOND = 64.4702 ANGLE = 94.1265 DIHED = 115.0466 1-4 NB = 54.6689 1-4 EEL = 0.0000 VDWAALS = -36.0363 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6660 TIME(PS) = 6.660 TEMP(K) = 292.82 PRESS = 0.0 Etot = 448.8253 EKtot = 155.3629 EPtot = 293.4624 BOND = 65.1667 ANGLE = 97.0578 DIHED = 109.6630 1-4 NB = 54.9150 1-4 EEL = 0.0000 VDWAALS = -33.3401 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6670 TIME(PS) = 6.670 TEMP(K) = 264.00 PRESS = 0.0 Etot = 447.7966 EKtot = 140.0753 EPtot = 307.7214 BOND = 80.5894 ANGLE = 97.8652 DIHED = 110.9938 1-4 NB = 52.9246 1-4 EEL = 0.0000 VDWAALS = -34.6517 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6680 TIME(PS) = 6.680 TEMP(K) = 283.17 PRESS = 0.0 Etot = 447.4886 EKtot = 150.2466 EPtot = 297.2420 BOND = 73.5717 ANGLE = 86.8233 DIHED = 110.7924 1-4 NB = 57.8283 1-4 EEL = 0.0000 VDWAALS = -31.7736 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6690 TIME(PS) = 6.690 TEMP(K) = 304.98 PRESS = 0.0 Etot = 449.6190 EKtot = 161.8181 EPtot = 287.8010 BOND = 68.9124 ANGLE = 85.8999 DIHED = 108.4608 1-4 NB = 57.9746 1-4 EEL = 0.0000 VDWAALS = -33.4467 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 6.700 TEMP(K) = 287.11 PRESS = 0.0 Etot = 451.5833 EKtot = 152.3367 EPtot = 299.2466 BOND = 75.2904 ANGLE = 90.2412 DIHED = 111.2492 1-4 NB = 57.9020 1-4 EEL = 0.0000 VDWAALS = -35.4362 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6710 TIME(PS) = 6.710 TEMP(K) = 309.90 PRESS = 0.0 Etot = 450.7860 EKtot = 164.4262 EPtot = 286.3598 BOND = 63.7559 ANGLE = 97.0037 DIHED = 107.1778 1-4 NB = 53.9792 1-4 EEL = 0.0000 VDWAALS = -35.5568 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6720 TIME(PS) = 6.720 TEMP(K) = 283.18 PRESS = 0.0 Etot = 449.1536 EKtot = 150.2492 EPtot = 298.9044 BOND = 71.0512 ANGLE = 105.2480 DIHED = 109.3494 1-4 NB = 53.3590 1-4 EEL = 0.0000 VDWAALS = -40.1032 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6730 TIME(PS) = 6.730 TEMP(K) = 299.43 PRESS = 0.0 Etot = 448.4455 EKtot = 158.8696 EPtot = 289.5759 BOND = 57.9136 ANGLE = 111.3858 DIHED = 108.8354 1-4 NB = 52.5577 1-4 EEL = 0.0000 VDWAALS = -41.1167 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6740 TIME(PS) = 6.740 TEMP(K) = 295.46 PRESS = 0.0 Etot = 449.7383 EKtot = 156.7633 EPtot = 292.9749 BOND = 59.7245 ANGLE = 102.4733 DIHED = 109.2597 1-4 NB = 54.9364 1-4 EEL = 0.0000 VDWAALS = -33.4191 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6750 TIME(PS) = 6.750 TEMP(K) = 309.43 PRESS = 0.0 Etot = 449.9271 EKtot = 164.1748 EPtot = 285.7523 BOND = 60.0579 ANGLE = 96.7799 DIHED = 111.4562 1-4 NB = 54.1326 1-4 EEL = 0.0000 VDWAALS = -36.6744 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6760 TIME(PS) = 6.760 TEMP(K) = 289.46 PRESS = 0.0 Etot = 448.2350 EKtot = 153.5794 EPtot = 294.6556 BOND = 64.6668 ANGLE = 95.7984 DIHED = 107.4586 1-4 NB = 56.6040 1-4 EEL = 0.0000 VDWAALS = -29.8722 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6770 TIME(PS) = 6.770 TEMP(K) = 269.09 PRESS = 0.0 Etot = 449.4159 EKtot = 142.7745 EPtot = 306.6414 BOND = 65.7485 ANGLE = 106.2853 DIHED = 111.4553 1-4 NB = 55.2847 1-4 EEL = 0.0000 VDWAALS = -32.1324 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6780 TIME(PS) = 6.780 TEMP(K) = 321.87 PRESS = 0.0 Etot = 448.4362 EKtot = 170.7756 EPtot = 277.6606 BOND = 55.4510 ANGLE = 93.6034 DIHED = 103.8587 1-4 NB = 57.2017 1-4 EEL = 0.0000 VDWAALS = -32.4543 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6790 TIME(PS) = 6.790 TEMP(K) = 309.82 PRESS = 0.0 Etot = 447.7865 EKtot = 164.3851 EPtot = 283.4014 BOND = 54.7052 ANGLE = 101.8474 DIHED = 105.6483 1-4 NB = 56.9265 1-4 EEL = 0.0000 VDWAALS = -35.7260 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 6.800 TEMP(K) = 304.79 PRESS = 0.0 Etot = 447.8212 EKtot = 161.7168 EPtot = 286.1045 BOND = 61.8583 ANGLE = 92.4619 DIHED = 104.9685 1-4 NB = 54.9857 1-4 EEL = 0.0000 VDWAALS = -28.1699 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6810 TIME(PS) = 6.810 TEMP(K) = 287.19 PRESS = 0.0 Etot = 445.9419 EKtot = 152.3752 EPtot = 293.5668 BOND = 58.7454 ANGLE = 104.9384 DIHED = 108.6555 1-4 NB = 53.5777 1-4 EEL = 0.0000 VDWAALS = -32.3502 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6820 TIME(PS) = 6.820 TEMP(K) = 284.50 PRESS = 0.0 Etot = 445.4074 EKtot = 150.9522 EPtot = 294.4552 BOND = 58.9195 ANGLE = 104.6697 DIHED = 109.2424 1-4 NB = 55.1387 1-4 EEL = 0.0000 VDWAALS = -33.5151 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6830 TIME(PS) = 6.830 TEMP(K) = 268.36 PRESS = 0.0 Etot = 446.7115 EKtot = 142.3878 EPtot = 304.3237 BOND = 66.6747 ANGLE = 109.6856 DIHED = 106.1744 1-4 NB = 54.9538 1-4 EEL = 0.0000 VDWAALS = -33.1648 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6840 TIME(PS) = 6.840 TEMP(K) = 296.06 PRESS = 0.0 Etot = 440.9437 EKtot = 157.0860 EPtot = 283.8577 BOND = 52.9254 ANGLE = 103.4231 DIHED = 111.1718 1-4 NB = 55.2475 1-4 EEL = 0.0000 VDWAALS = -38.9101 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6850 TIME(PS) = 6.850 TEMP(K) = 289.23 PRESS = 0.0 Etot = 439.4363 EKtot = 153.4623 EPtot = 285.9740 BOND = 65.3095 ANGLE = 94.5496 DIHED = 107.9538 1-4 NB = 54.5782 1-4 EEL = 0.0000 VDWAALS = -36.4172 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6860 TIME(PS) = 6.860 TEMP(K) = 275.67 PRESS = 0.0 Etot = 437.2966 EKtot = 146.2633 EPtot = 291.0333 BOND = 65.5835 ANGLE = 90.8062 DIHED = 114.5865 1-4 NB = 55.0597 1-4 EEL = 0.0000 VDWAALS = -35.0025 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6870 TIME(PS) = 6.870 TEMP(K) = 265.03 PRESS = 0.0 Etot = 436.1335 EKtot = 140.6218 EPtot = 295.5117 BOND = 66.3097 ANGLE = 92.9593 DIHED = 112.2811 1-4 NB = 57.0840 1-4 EEL = 0.0000 VDWAALS = -33.1224 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6880 TIME(PS) = 6.880 TEMP(K) = 277.05 PRESS = 0.0 Etot = 438.1394 EKtot = 146.9982 EPtot = 291.1413 BOND = 58.9743 ANGLE = 96.4106 DIHED = 109.8469 1-4 NB = 54.9072 1-4 EEL = 0.0000 VDWAALS = -28.9977 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6890 TIME(PS) = 6.890 TEMP(K) = 271.72 PRESS = 0.0 Etot = 438.7042 EKtot = 144.1710 EPtot = 294.5332 BOND = 72.3965 ANGLE = 86.7114 DIHED = 111.5220 1-4 NB = 52.4362 1-4 EEL = 0.0000 VDWAALS = -28.5330 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 6.900 TEMP(K) = 283.77 PRESS = 0.0 Etot = 439.6420 EKtot = 150.5649 EPtot = 289.0771 BOND = 66.6297 ANGLE = 96.3426 DIHED = 109.3312 1-4 NB = 49.4727 1-4 EEL = 0.0000 VDWAALS = -32.6992 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6910 TIME(PS) = 6.910 TEMP(K) = 274.70 PRESS = 0.0 Etot = 441.5892 EKtot = 145.7485 EPtot = 295.8407 BOND = 65.5504 ANGLE = 97.9474 DIHED = 110.5665 1-4 NB = 54.2109 1-4 EEL = 0.0000 VDWAALS = -32.4345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6920 TIME(PS) = 6.920 TEMP(K) = 289.62 PRESS = 0.0 Etot = 442.7531 EKtot = 153.6660 EPtot = 289.0872 BOND = 54.9929 ANGLE = 107.6716 DIHED = 107.9267 1-4 NB = 56.7370 1-4 EEL = 0.0000 VDWAALS = -38.2410 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6930 TIME(PS) = 6.930 TEMP(K) = 288.15 PRESS = 0.0 Etot = 442.3912 EKtot = 152.8885 EPtot = 289.5027 BOND = 58.8537 ANGLE = 98.1813 DIHED = 111.8211 1-4 NB = 56.5674 1-4 EEL = 0.0000 VDWAALS = -35.9207 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6940 TIME(PS) = 6.940 TEMP(K) = 295.46 PRESS = 0.0 Etot = 442.2938 EKtot = 156.7638 EPtot = 285.5299 BOND = 62.8421 ANGLE = 99.3895 DIHED = 109.5465 1-4 NB = 52.0954 1-4 EEL = 0.0000 VDWAALS = -38.3436 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6950 TIME(PS) = 6.950 TEMP(K) = 298.27 PRESS = 0.0 Etot = 442.8990 EKtot = 158.2577 EPtot = 284.6413 BOND = 59.6670 ANGLE = 96.9838 DIHED = 111.9257 1-4 NB = 54.8882 1-4 EEL = 0.0000 VDWAALS = -38.8234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6960 TIME(PS) = 6.960 TEMP(K) = 271.39 PRESS = 0.0 Etot = 443.4496 EKtot = 143.9960 EPtot = 299.4536 BOND = 65.8751 ANGLE = 101.5726 DIHED = 116.4361 1-4 NB = 55.8714 1-4 EEL = 0.0000 VDWAALS = -40.3017 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6970 TIME(PS) = 6.970 TEMP(K) = 296.83 PRESS = 0.0 Etot = 441.8825 EKtot = 157.4917 EPtot = 284.3908 BOND = 57.7935 ANGLE = 92.7872 DIHED = 112.5160 1-4 NB = 57.2142 1-4 EEL = 0.0000 VDWAALS = -35.9202 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6980 TIME(PS) = 6.980 TEMP(K) = 268.84 PRESS = 0.0 Etot = 443.6593 EKtot = 142.6415 EPtot = 301.0178 BOND = 61.0604 ANGLE = 106.5446 DIHED = 112.7211 1-4 NB = 57.5611 1-4 EEL = 0.0000 VDWAALS = -36.8695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6990 TIME(PS) = 6.990 TEMP(K) = 295.15 PRESS = 0.0 Etot = 443.1822 EKtot = 156.6014 EPtot = 286.5808 BOND = 65.6543 ANGLE = 84.6274 DIHED = 115.4829 1-4 NB = 55.4581 1-4 EEL = 0.0000 VDWAALS = -34.6419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.6257 KE Rot = 0.8884 C.O.M. Vel = 0.052549 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) = 287.82 PRESS = 0.0 Etot = 442.8137 EKtot = 152.7132 EPtot = 290.1005 BOND = 65.5851 ANGLE = 89.0963 DIHED = 115.6318 1-4 NB = 56.8168 1-4 EEL = 0.0000 VDWAALS = -37.0295 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7010 TIME(PS) = 7.010 TEMP(K) = 282.19 PRESS = 0.0 Etot = 438.5597 EKtot = 149.7249 EPtot = 288.8348 BOND = 60.4655 ANGLE = 92.9165 DIHED = 112.2984 1-4 NB = 60.2080 1-4 EEL = 0.0000 VDWAALS = -37.0536 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7020 TIME(PS) = 7.020 TEMP(K) = 284.88 PRESS = 0.0 Etot = 436.7389 EKtot = 151.1510 EPtot = 285.5879 BOND = 58.6323 ANGLE = 91.5267 DIHED = 113.9094 1-4 NB = 56.0466 1-4 EEL = 0.0000 VDWAALS = -34.5271 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7030 TIME(PS) = 7.030 TEMP(K) = 272.47 PRESS = 0.0 Etot = 438.1798 EKtot = 144.5690 EPtot = 293.6109 BOND = 68.8141 ANGLE = 99.4991 DIHED = 112.4645 1-4 NB = 51.1025 1-4 EEL = 0.0000 VDWAALS = -38.2694 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7040 TIME(PS) = 7.040 TEMP(K) = 284.02 PRESS = 0.0 Etot = 437.9481 EKtot = 150.6940 EPtot = 287.2541 BOND = 65.2626 ANGLE = 92.2829 DIHED = 114.1199 1-4 NB = 52.9893 1-4 EEL = 0.0000 VDWAALS = -37.4005 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7050 TIME(PS) = 7.050 TEMP(K) = 301.36 PRESS = 0.0 Etot = 437.5608 EKtot = 159.8951 EPtot = 277.6657 BOND = 51.9725 ANGLE = 93.5384 DIHED = 113.5200 1-4 NB = 54.3495 1-4 EEL = 0.0000 VDWAALS = -35.7147 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7060 TIME(PS) = 7.060 TEMP(K) = 283.73 PRESS = 0.0 Etot = 435.0767 EKtot = 150.5427 EPtot = 284.5340 BOND = 55.1136 ANGLE = 93.0071 DIHED = 110.9992 1-4 NB = 55.2618 1-4 EEL = 0.0000 VDWAALS = -29.8476 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7070 TIME(PS) = 7.070 TEMP(K) = 281.52 PRESS = 0.0 Etot = 437.0324 EKtot = 149.3674 EPtot = 287.6650 BOND = 68.2559 ANGLE = 86.2715 DIHED = 110.3622 1-4 NB = 54.5347 1-4 EEL = 0.0000 VDWAALS = -31.7593 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7080 TIME(PS) = 7.080 TEMP(K) = 262.20 PRESS = 0.0 Etot = 440.5198 EKtot = 139.1165 EPtot = 301.4033 BOND = 68.2967 ANGLE = 97.0608 DIHED = 110.8452 1-4 NB = 55.3387 1-4 EEL = 0.0000 VDWAALS = -30.1381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7090 TIME(PS) = 7.090 TEMP(K) = 269.40 PRESS = 0.0 Etot = 441.0710 EKtot = 142.9359 EPtot = 298.1351 BOND = 61.5324 ANGLE = 94.6079 DIHED = 111.5470 1-4 NB = 59.1250 1-4 EEL = 0.0000 VDWAALS = -28.6773 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 7.100 TEMP(K) = 288.36 PRESS = 0.0 Etot = 438.1453 EKtot = 152.9968 EPtot = 285.1485 BOND = 63.6265 ANGLE = 93.9315 DIHED = 107.1466 1-4 NB = 57.4031 1-4 EEL = 0.0000 VDWAALS = -36.9592 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7110 TIME(PS) = 7.110 TEMP(K) = 274.44 PRESS = 0.0 Etot = 440.3599 EKtot = 145.6100 EPtot = 294.7500 BOND = 67.9589 ANGLE = 92.8831 DIHED = 114.1785 1-4 NB = 53.3625 1-4 EEL = 0.0000 VDWAALS = -33.6330 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7120 TIME(PS) = 7.120 TEMP(K) = 289.43 PRESS = 0.0 Etot = 441.6728 EKtot = 153.5636 EPtot = 288.1092 BOND = 69.1489 ANGLE = 96.7650 DIHED = 109.7371 1-4 NB = 51.0858 1-4 EEL = 0.0000 VDWAALS = -38.6275 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7130 TIME(PS) = 7.130 TEMP(K) = 273.81 PRESS = 0.0 Etot = 441.1574 EKtot = 145.2769 EPtot = 295.8804 BOND = 66.3069 ANGLE = 99.9908 DIHED = 111.2758 1-4 NB = 51.9784 1-4 EEL = 0.0000 VDWAALS = -33.6715 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7140 TIME(PS) = 7.140 TEMP(K) = 295.11 PRESS = 0.0 Etot = 441.1320 EKtot = 156.5818 EPtot = 284.5502 BOND = 56.5612 ANGLE = 101.8480 DIHED = 110.4702 1-4 NB = 52.2024 1-4 EEL = 0.0000 VDWAALS = -36.5315 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7150 TIME(PS) = 7.150 TEMP(K) = 304.01 PRESS = 0.0 Etot = 441.4476 EKtot = 161.2991 EPtot = 280.1485 BOND = 51.7223 ANGLE = 97.4392 DIHED = 110.6645 1-4 NB = 53.5502 1-4 EEL = 0.0000 VDWAALS = -33.2277 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7160 TIME(PS) = 7.160 TEMP(K) = 276.48 PRESS = 0.0 Etot = 439.7942 EKtot = 146.6964 EPtot = 293.0978 BOND = 62.7553 ANGLE = 96.3702 DIHED = 113.4813 1-4 NB = 52.4216 1-4 EEL = 0.0000 VDWAALS = -31.9305 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7170 TIME(PS) = 7.170 TEMP(K) = 304.27 PRESS = 0.0 Etot = 438.5593 EKtot = 161.4418 EPtot = 277.1174 BOND = 58.2963 ANGLE = 96.3597 DIHED = 106.8754 1-4 NB = 52.2221 1-4 EEL = 0.0000 VDWAALS = -36.6361 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7180 TIME(PS) = 7.180 TEMP(K) = 280.79 PRESS = 0.0 Etot = 438.4840 EKtot = 148.9836 EPtot = 289.5005 BOND = 53.0391 ANGLE = 104.5084 DIHED = 109.7129 1-4 NB = 55.1024 1-4 EEL = 0.0000 VDWAALS = -32.8624 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7190 TIME(PS) = 7.190 TEMP(K) = 259.79 PRESS = 0.0 Etot = 439.4034 EKtot = 137.8414 EPtot = 301.5620 BOND = 54.3591 ANGLE = 114.1251 DIHED = 109.5094 1-4 NB = 57.1043 1-4 EEL = 0.0000 VDWAALS = -33.5359 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 7.200 TEMP(K) = 296.39 PRESS = 0.0 Etot = 440.5352 EKtot = 157.2568 EPtot = 283.2784 BOND = 60.4353 ANGLE = 91.1998 DIHED = 110.3659 1-4 NB = 55.3005 1-4 EEL = 0.0000 VDWAALS = -34.0230 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7210 TIME(PS) = 7.210 TEMP(K) = 310.16 PRESS = 0.0 Etot = 441.7665 EKtot = 164.5621 EPtot = 277.2043 BOND = 65.8783 ANGLE = 84.4157 DIHED = 107.9412 1-4 NB = 56.0983 1-4 EEL = 0.0000 VDWAALS = -37.1290 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7220 TIME(PS) = 7.220 TEMP(K) = 278.42 PRESS = 0.0 Etot = 446.7117 EKtot = 147.7231 EPtot = 298.9886 BOND = 69.0426 ANGLE = 89.0507 DIHED = 113.4434 1-4 NB = 58.7181 1-4 EEL = 0.0000 VDWAALS = -31.2661 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7230 TIME(PS) = 7.230 TEMP(K) = 259.59 PRESS = 0.0 Etot = 448.4665 EKtot = 137.7326 EPtot = 310.7340 BOND = 67.7365 ANGLE = 110.1583 DIHED = 109.6379 1-4 NB = 56.1631 1-4 EEL = 0.0000 VDWAALS = -32.9619 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7240 TIME(PS) = 7.240 TEMP(K) = 273.53 PRESS = 0.0 Etot = 447.8489 EKtot = 145.1284 EPtot = 302.7205 BOND = 69.4064 ANGLE = 98.2871 DIHED = 113.1665 1-4 NB = 54.3910 1-4 EEL = 0.0000 VDWAALS = -32.5305 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7250 TIME(PS) = 7.250 TEMP(K) = 312.85 PRESS = 0.0 Etot = 446.2314 EKtot = 165.9942 EPtot = 280.2372 BOND = 64.0269 ANGLE = 91.3282 DIHED = 111.6885 1-4 NB = 50.5295 1-4 EEL = 0.0000 VDWAALS = -37.3358 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7260 TIME(PS) = 7.260 TEMP(K) = 288.31 PRESS = 0.0 Etot = 446.0850 EKtot = 152.9701 EPtot = 293.1149 BOND = 69.6585 ANGLE = 99.9615 DIHED = 109.9671 1-4 NB = 49.4560 1-4 EEL = 0.0000 VDWAALS = -35.9283 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7270 TIME(PS) = 7.270 TEMP(K) = 272.35 PRESS = 0.0 Etot = 444.3192 EKtot = 144.5030 EPtot = 299.8162 BOND = 69.7069 ANGLE = 99.4495 DIHED = 113.4912 1-4 NB = 51.7125 1-4 EEL = 0.0000 VDWAALS = -34.5439 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7280 TIME(PS) = 7.280 TEMP(K) = 269.64 PRESS = 0.0 Etot = 448.7835 EKtot = 143.0642 EPtot = 305.7193 BOND = 79.2089 ANGLE = 96.8115 DIHED = 110.8104 1-4 NB = 54.7482 1-4 EEL = 0.0000 VDWAALS = -35.8598 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7290 TIME(PS) = 7.290 TEMP(K) = 295.62 PRESS = 0.0 Etot = 451.6382 EKtot = 156.8494 EPtot = 294.7888 BOND = 67.9451 ANGLE = 94.0145 DIHED = 114.2994 1-4 NB = 53.7212 1-4 EEL = 0.0000 VDWAALS = -35.1914 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 7.300 TEMP(K) = 313.28 PRESS = 0.0 Etot = 449.6995 EKtot = 166.2188 EPtot = 283.4808 BOND = 53.9303 ANGLE = 96.5771 DIHED = 112.0558 1-4 NB = 55.3339 1-4 EEL = 0.0000 VDWAALS = -34.4162 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7310 TIME(PS) = 7.310 TEMP(K) = 285.73 PRESS = 0.0 Etot = 452.8537 EKtot = 151.6031 EPtot = 301.2505 BOND = 56.6951 ANGLE = 104.2078 DIHED = 115.6022 1-4 NB = 57.3968 1-4 EEL = 0.0000 VDWAALS = -32.6513 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7320 TIME(PS) = 7.320 TEMP(K) = 268.75 PRESS = 0.0 Etot = 452.1978 EKtot = 142.5939 EPtot = 309.6039 BOND = 67.2344 ANGLE = 101.9085 DIHED = 114.5362 1-4 NB = 58.4940 1-4 EEL = 0.0000 VDWAALS = -32.5692 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7330 TIME(PS) = 7.330 TEMP(K) = 284.56 PRESS = 0.0 Etot = 450.3487 EKtot = 150.9796 EPtot = 299.3690 BOND = 63.4081 ANGLE = 99.0546 DIHED = 114.1175 1-4 NB = 59.5337 1-4 EEL = 0.0000 VDWAALS = -36.7448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7340 TIME(PS) = 7.340 TEMP(K) = 302.37 PRESS = 0.0 Etot = 450.6981 EKtot = 160.4296 EPtot = 290.2685 BOND = 57.4492 ANGLE = 93.7862 DIHED = 115.2603 1-4 NB = 59.6386 1-4 EEL = 0.0000 VDWAALS = -35.8658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7350 TIME(PS) = 7.350 TEMP(K) = 284.26 PRESS = 0.0 Etot = 451.1299 EKtot = 150.8207 EPtot = 300.3092 BOND = 65.4198 ANGLE = 100.7278 DIHED = 115.9251 1-4 NB = 56.4406 1-4 EEL = 0.0000 VDWAALS = -38.2041 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7360 TIME(PS) = 7.360 TEMP(K) = 286.18 PRESS = 0.0 Etot = 452.2412 EKtot = 151.8440 EPtot = 300.3972 BOND = 71.6020 ANGLE = 86.6962 DIHED = 117.1863 1-4 NB = 58.5879 1-4 EEL = 0.0000 VDWAALS = -33.6752 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7370 TIME(PS) = 7.370 TEMP(K) = 312.96 PRESS = 0.0 Etot = 453.7721 EKtot = 166.0482 EPtot = 287.7239 BOND = 58.2586 ANGLE = 95.0032 DIHED = 114.0916 1-4 NB = 52.9662 1-4 EEL = 0.0000 VDWAALS = -32.5958 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7380 TIME(PS) = 7.380 TEMP(K) = 319.81 PRESS = 0.0 Etot = 452.5833 EKtot = 169.6824 EPtot = 282.9009 BOND = 59.3746 ANGLE = 89.9293 DIHED = 112.6873 1-4 NB = 52.0030 1-4 EEL = 0.0000 VDWAALS = -31.0933 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7390 TIME(PS) = 7.390 TEMP(K) = 286.98 PRESS = 0.0 Etot = 452.7588 EKtot = 152.2652 EPtot = 300.4936 BOND = 63.4355 ANGLE = 97.4994 DIHED = 113.4473 1-4 NB = 54.1465 1-4 EEL = 0.0000 VDWAALS = -28.0351 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 7.400 TEMP(K) = 306.82 PRESS = 0.0 Etot = 453.5418 EKtot = 162.7929 EPtot = 290.7489 BOND = 58.6365 ANGLE = 100.4488 DIHED = 114.2044 1-4 NB = 51.9475 1-4 EEL = 0.0000 VDWAALS = -34.4883 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7410 TIME(PS) = 7.410 TEMP(K) = 306.89 PRESS = 0.0 Etot = 452.8000 EKtot = 162.8318 EPtot = 289.9681 BOND = 54.2729 ANGLE = 106.2639 DIHED = 112.2819 1-4 NB = 50.6429 1-4 EEL = 0.0000 VDWAALS = -33.4935 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7420 TIME(PS) = 7.420 TEMP(K) = 294.78 PRESS = 0.0 Etot = 451.2484 EKtot = 156.4018 EPtot = 294.8466 BOND = 64.8888 ANGLE = 100.0875 DIHED = 113.0145 1-4 NB = 53.5674 1-4 EEL = 0.0000 VDWAALS = -36.7115 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7430 TIME(PS) = 7.430 TEMP(K) = 287.00 PRESS = 0.0 Etot = 450.9389 EKtot = 152.2776 EPtot = 298.6612 BOND = 65.4990 ANGLE = 99.2976 DIHED = 112.4087 1-4 NB = 56.3862 1-4 EEL = 0.0000 VDWAALS = -34.9303 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7440 TIME(PS) = 7.440 TEMP(K) = 269.56 PRESS = 0.0 Etot = 451.2439 EKtot = 143.0246 EPtot = 308.2193 BOND = 67.4120 ANGLE = 110.0768 DIHED = 114.0435 1-4 NB = 54.3795 1-4 EEL = 0.0000 VDWAALS = -37.6925 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7450 TIME(PS) = 7.450 TEMP(K) = 278.46 PRESS = 0.0 Etot = 450.9531 EKtot = 147.7461 EPtot = 303.2070 BOND = 66.2476 ANGLE = 106.7520 DIHED = 112.1328 1-4 NB = 55.0519 1-4 EEL = 0.0000 VDWAALS = -36.9773 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7460 TIME(PS) = 7.460 TEMP(K) = 298.72 PRESS = 0.0 Etot = 445.4229 EKtot = 158.4965 EPtot = 286.9264 BOND = 64.7686 ANGLE = 92.7253 DIHED = 111.1214 1-4 NB = 52.5909 1-4 EEL = 0.0000 VDWAALS = -34.2798 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7470 TIME(PS) = 7.470 TEMP(K) = 292.38 PRESS = 0.0 Etot = 445.6605 EKtot = 155.1323 EPtot = 290.5282 BOND = 68.1859 ANGLE = 91.8667 DIHED = 110.3482 1-4 NB = 54.5179 1-4 EEL = 0.0000 VDWAALS = -34.3905 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7480 TIME(PS) = 7.480 TEMP(K) = 280.01 PRESS = 0.0 Etot = 446.8896 EKtot = 148.5671 EPtot = 298.3225 BOND = 66.1095 ANGLE = 100.7241 DIHED = 110.2132 1-4 NB = 54.0402 1-4 EEL = 0.0000 VDWAALS = -32.7645 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7490 TIME(PS) = 7.490 TEMP(K) = 298.82 PRESS = 0.0 Etot = 449.0004 EKtot = 158.5498 EPtot = 290.4506 BOND = 68.8523 ANGLE = 94.3817 DIHED = 111.4272 1-4 NB = 50.5701 1-4 EEL = 0.0000 VDWAALS = -34.7806 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 7.500 TEMP(K) = 292.03 PRESS = 0.0 Etot = 449.8001 EKtot = 154.9446 EPtot = 294.8555 BOND = 61.8586 ANGLE = 106.1571 DIHED = 112.8344 1-4 NB = 51.7580 1-4 EEL = 0.0000 VDWAALS = -37.7525 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7510 TIME(PS) = 7.510 TEMP(K) = 267.16 PRESS = 0.0 Etot = 447.6049 EKtot = 141.7486 EPtot = 305.8563 BOND = 73.7812 ANGLE = 100.9059 DIHED = 109.4968 1-4 NB = 55.4919 1-4 EEL = 0.0000 VDWAALS = -33.8196 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7520 TIME(PS) = 7.520 TEMP(K) = 282.48 PRESS = 0.0 Etot = 447.4973 EKtot = 149.8783 EPtot = 297.6191 BOND = 66.2210 ANGLE = 107.3028 DIHED = 109.0712 1-4 NB = 52.5002 1-4 EEL = 0.0000 VDWAALS = -37.4761 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7530 TIME(PS) = 7.530 TEMP(K) = 275.40 PRESS = 0.0 Etot = 447.1534 EKtot = 146.1203 EPtot = 301.0332 BOND = 73.2531 ANGLE = 101.3965 DIHED = 110.3355 1-4 NB = 53.3956 1-4 EEL = 0.0000 VDWAALS = -37.3475 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7540 TIME(PS) = 7.540 TEMP(K) = 290.67 PRESS = 0.0 Etot = 449.3563 EKtot = 154.2241 EPtot = 295.1322 BOND = 61.4657 ANGLE = 109.0116 DIHED = 111.6543 1-4 NB = 51.6103 1-4 EEL = 0.0000 VDWAALS = -38.6096 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7550 TIME(PS) = 7.550 TEMP(K) = 287.67 PRESS = 0.0 Etot = 449.5118 EKtot = 152.6342 EPtot = 296.8776 BOND = 64.7633 ANGLE = 100.9895 DIHED = 108.5816 1-4 NB = 53.8523 1-4 EEL = 0.0000 VDWAALS = -31.3090 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7560 TIME(PS) = 7.560 TEMP(K) = 270.04 PRESS = 0.0 Etot = 449.4328 EKtot = 143.2761 EPtot = 306.1567 BOND = 61.4332 ANGLE = 111.4629 DIHED = 110.3985 1-4 NB = 56.9167 1-4 EEL = 0.0000 VDWAALS = -34.0547 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7570 TIME(PS) = 7.570 TEMP(K) = 283.33 PRESS = 0.0 Etot = 451.3171 EKtot = 150.3319 EPtot = 300.9852 BOND = 71.5438 ANGLE = 93.1142 DIHED = 109.8072 1-4 NB = 58.9205 1-4 EEL = 0.0000 VDWAALS = -32.4005 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7580 TIME(PS) = 7.580 TEMP(K) = 280.92 PRESS = 0.0 Etot = 453.4170 EKtot = 149.0493 EPtot = 304.3677 BOND = 64.1573 ANGLE = 106.7433 DIHED = 110.5354 1-4 NB = 57.8384 1-4 EEL = 0.0000 VDWAALS = -34.9066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7590 TIME(PS) = 7.590 TEMP(K) = 308.55 PRESS = 0.0 Etot = 453.9110 EKtot = 163.7131 EPtot = 290.1979 BOND = 65.3270 ANGLE = 92.8042 DIHED = 110.3503 1-4 NB = 55.7887 1-4 EEL = 0.0000 VDWAALS = -34.0723 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 7.600 TEMP(K) = 302.24 PRESS = 0.0 Etot = 453.3669 EKtot = 160.3602 EPtot = 293.0067 BOND = 73.4331 ANGLE = 95.7396 DIHED = 106.7276 1-4 NB = 54.3677 1-4 EEL = 0.0000 VDWAALS = -37.2613 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7610 TIME(PS) = 7.610 TEMP(K) = 293.05 PRESS = 0.0 Etot = 454.4432 EKtot = 155.4870 EPtot = 298.9562 BOND = 66.4972 ANGLE = 101.5613 DIHED = 110.7880 1-4 NB = 55.0047 1-4 EEL = 0.0000 VDWAALS = -34.8950 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7620 TIME(PS) = 7.620 TEMP(K) = 301.50 PRESS = 0.0 Etot = 453.6338 EKtot = 159.9723 EPtot = 293.6615 BOND = 64.5583 ANGLE = 105.7871 DIHED = 108.9574 1-4 NB = 55.3036 1-4 EEL = 0.0000 VDWAALS = -40.9448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7630 TIME(PS) = 7.630 TEMP(K) = 306.82 PRESS = 0.0 Etot = 456.9033 EKtot = 162.7936 EPtot = 294.1097 BOND = 69.0324 ANGLE = 98.7243 DIHED = 107.7513 1-4 NB = 52.4351 1-4 EEL = 0.0000 VDWAALS = -33.8334 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7640 TIME(PS) = 7.640 TEMP(K) = 305.90 PRESS = 0.0 Etot = 453.2140 EKtot = 162.3022 EPtot = 290.9118 BOND = 66.6699 ANGLE = 99.9861 DIHED = 107.5975 1-4 NB = 54.2587 1-4 EEL = 0.0000 VDWAALS = -37.6004 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7650 TIME(PS) = 7.650 TEMP(K) = 315.09 PRESS = 0.0 Etot = 451.9901 EKtot = 167.1800 EPtot = 284.8102 BOND = 61.4077 ANGLE = 89.7445 DIHED = 113.6771 1-4 NB = 54.3452 1-4 EEL = 0.0000 VDWAALS = -34.3644 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7660 TIME(PS) = 7.660 TEMP(K) = 312.99 PRESS = 0.0 Etot = 450.7496 EKtot = 166.0638 EPtot = 284.6858 BOND = 61.1658 ANGLE = 98.0037 DIHED = 110.7988 1-4 NB = 53.8462 1-4 EEL = 0.0000 VDWAALS = -39.1287 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7670 TIME(PS) = 7.670 TEMP(K) = 262.41 PRESS = 0.0 Etot = 452.6591 EKtot = 139.2275 EPtot = 313.4316 BOND = 75.9855 ANGLE = 101.0944 DIHED = 115.1444 1-4 NB = 56.8465 1-4 EEL = 0.0000 VDWAALS = -35.6391 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7680 TIME(PS) = 7.680 TEMP(K) = 296.85 PRESS = 0.0 Etot = 448.1413 EKtot = 157.5004 EPtot = 290.6409 BOND = 64.9620 ANGLE = 93.9123 DIHED = 113.6230 1-4 NB = 54.0238 1-4 EEL = 0.0000 VDWAALS = -35.8801 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7690 TIME(PS) = 7.690 TEMP(K) = 291.65 PRESS = 0.0 Etot = 448.6568 EKtot = 154.7419 EPtot = 293.9148 BOND = 61.8272 ANGLE = 102.4637 DIHED = 112.7537 1-4 NB = 54.8417 1-4 EEL = 0.0000 VDWAALS = -37.9715 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 7.700 TEMP(K) = 301.44 PRESS = 0.0 Etot = 449.2391 EKtot = 159.9388 EPtot = 289.3003 BOND = 56.3420 ANGLE = 95.4407 DIHED = 111.5075 1-4 NB = 59.2034 1-4 EEL = 0.0000 VDWAALS = -33.1934 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7710 TIME(PS) = 7.710 TEMP(K) = 297.40 PRESS = 0.0 Etot = 449.6249 EKtot = 157.7925 EPtot = 291.8325 BOND = 67.1523 ANGLE = 90.4722 DIHED = 107.4155 1-4 NB = 57.6057 1-4 EEL = 0.0000 VDWAALS = -30.8133 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7720 TIME(PS) = 7.720 TEMP(K) = 294.53 PRESS = 0.0 Etot = 450.4654 EKtot = 156.2735 EPtot = 294.1919 BOND = 67.2854 ANGLE = 96.0376 DIHED = 106.5912 1-4 NB = 57.7917 1-4 EEL = 0.0000 VDWAALS = -33.5140 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7730 TIME(PS) = 7.730 TEMP(K) = 290.60 PRESS = 0.0 Etot = 453.4980 EKtot = 154.1859 EPtot = 299.3120 BOND = 56.4431 ANGLE = 108.0283 DIHED = 109.1530 1-4 NB = 60.0468 1-4 EEL = 0.0000 VDWAALS = -34.3592 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7740 TIME(PS) = 7.740 TEMP(K) = 310.49 PRESS = 0.0 Etot = 454.1265 EKtot = 164.7391 EPtot = 289.3874 BOND = 69.6316 ANGLE = 87.8390 DIHED = 109.4665 1-4 NB = 57.6203 1-4 EEL = 0.0000 VDWAALS = -35.1701 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7750 TIME(PS) = 7.750 TEMP(K) = 280.42 PRESS = 0.0 Etot = 452.9485 EKtot = 148.7843 EPtot = 304.1642 BOND = 69.5843 ANGLE = 102.5622 DIHED = 111.6257 1-4 NB = 57.7473 1-4 EEL = 0.0000 VDWAALS = -37.3554 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7760 TIME(PS) = 7.760 TEMP(K) = 293.57 PRESS = 0.0 Etot = 454.2927 EKtot = 155.7609 EPtot = 298.5318 BOND = 66.8392 ANGLE = 107.3058 DIHED = 108.5142 1-4 NB = 56.7915 1-4 EEL = 0.0000 VDWAALS = -40.9188 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7770 TIME(PS) = 7.770 TEMP(K) = 282.29 PRESS = 0.0 Etot = 454.8489 EKtot = 149.7787 EPtot = 305.0702 BOND = 68.8882 ANGLE = 117.3761 DIHED = 110.4955 1-4 NB = 50.7849 1-4 EEL = 0.0000 VDWAALS = -42.4745 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7780 TIME(PS) = 7.780 TEMP(K) = 283.82 PRESS = 0.0 Etot = 451.4084 EKtot = 150.5879 EPtot = 300.8205 BOND = 67.9520 ANGLE = 109.9168 DIHED = 111.8004 1-4 NB = 51.1053 1-4 EEL = 0.0000 VDWAALS = -39.9540 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7790 TIME(PS) = 7.790 TEMP(K) = 299.24 PRESS = 0.0 Etot = 453.7405 EKtot = 158.7731 EPtot = 294.9674 BOND = 71.1621 ANGLE = 105.1510 DIHED = 109.3532 1-4 NB = 50.1958 1-4 EEL = 0.0000 VDWAALS = -40.8947 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 7.800 TEMP(K) = 291.97 PRESS = 0.0 Etot = 450.6699 EKtot = 154.9132 EPtot = 295.7567 BOND = 74.1588 ANGLE = 102.3712 DIHED = 107.4109 1-4 NB = 49.7811 1-4 EEL = 0.0000 VDWAALS = -37.9651 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7810 TIME(PS) = 7.810 TEMP(K) = 296.73 PRESS = 0.0 Etot = 452.2300 EKtot = 157.4390 EPtot = 294.7910 BOND = 65.6814 ANGLE = 110.2969 DIHED = 108.1161 1-4 NB = 48.4585 1-4 EEL = 0.0000 VDWAALS = -37.7620 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7820 TIME(PS) = 7.820 TEMP(K) = 308.98 PRESS = 0.0 Etot = 450.7789 EKtot = 163.9370 EPtot = 286.8419 BOND = 68.2812 ANGLE = 103.4616 DIHED = 105.5951 1-4 NB = 46.2801 1-4 EEL = 0.0000 VDWAALS = -36.7761 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7830 TIME(PS) = 7.830 TEMP(K) = 305.03 PRESS = 0.0 Etot = 451.9024 EKtot = 161.8435 EPtot = 290.0589 BOND = 68.3746 ANGLE = 103.6233 DIHED = 106.1022 1-4 NB = 48.0415 1-4 EEL = 0.0000 VDWAALS = -36.0826 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7840 TIME(PS) = 7.840 TEMP(K) = 290.39 PRESS = 0.0 Etot = 450.3661 EKtot = 154.0736 EPtot = 296.2925 BOND = 69.3677 ANGLE = 104.8713 DIHED = 107.1569 1-4 NB = 52.5200 1-4 EEL = 0.0000 VDWAALS = -37.6234 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7850 TIME(PS) = 7.850 TEMP(K) = 307.32 PRESS = 0.0 Etot = 452.6070 EKtot = 163.0554 EPtot = 289.5516 BOND = 59.3011 ANGLE = 105.4956 DIHED = 103.9866 1-4 NB = 56.0998 1-4 EEL = 0.0000 VDWAALS = -35.3314 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7860 TIME(PS) = 7.860 TEMP(K) = 303.67 PRESS = 0.0 Etot = 453.4128 EKtot = 161.1192 EPtot = 292.2936 BOND = 63.4307 ANGLE = 96.1133 DIHED = 106.6391 1-4 NB = 58.6552 1-4 EEL = 0.0000 VDWAALS = -32.5448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7870 TIME(PS) = 7.870 TEMP(K) = 306.00 PRESS = 0.0 Etot = 454.0236 EKtot = 162.3562 EPtot = 291.6674 BOND = 71.2908 ANGLE = 90.9588 DIHED = 100.3764 1-4 NB = 59.6284 1-4 EEL = 0.0000 VDWAALS = -30.5869 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7880 TIME(PS) = 7.880 TEMP(K) = 298.11 PRESS = 0.0 Etot = 452.3608 EKtot = 158.1731 EPtot = 294.1877 BOND = 61.4666 ANGLE = 94.3758 DIHED = 103.5166 1-4 NB = 64.1504 1-4 EEL = 0.0000 VDWAALS = -29.3217 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7890 TIME(PS) = 7.890 TEMP(K) = 280.67 PRESS = 0.0 Etot = 451.2708 EKtot = 148.9199 EPtot = 302.3509 BOND = 66.7350 ANGLE = 100.5065 DIHED = 105.2626 1-4 NB = 60.4296 1-4 EEL = 0.0000 VDWAALS = -30.5828 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 7.900 TEMP(K) = 291.36 PRESS = 0.0 Etot = 453.7695 EKtot = 154.5912 EPtot = 299.1783 BOND = 68.8128 ANGLE = 109.3103 DIHED = 99.2831 1-4 NB = 56.2130 1-4 EEL = 0.0000 VDWAALS = -34.4409 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7910 TIME(PS) = 7.910 TEMP(K) = 293.25 PRESS = 0.0 Etot = 450.0756 EKtot = 155.5943 EPtot = 294.4814 BOND = 67.1941 ANGLE = 105.8043 DIHED = 105.2637 1-4 NB = 54.6827 1-4 EEL = 0.0000 VDWAALS = -38.4634 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7920 TIME(PS) = 7.920 TEMP(K) = 312.23 PRESS = 0.0 Etot = 452.1147 EKtot = 165.6621 EPtot = 286.4526 BOND = 57.0688 ANGLE = 105.2542 DIHED = 105.8848 1-4 NB = 56.1049 1-4 EEL = 0.0000 VDWAALS = -37.8602 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7930 TIME(PS) = 7.930 TEMP(K) = 315.56 PRESS = 0.0 Etot = 451.6272 EKtot = 167.4296 EPtot = 284.1976 BOND = 55.7962 ANGLE = 100.7834 DIHED = 109.4339 1-4 NB = 57.7710 1-4 EEL = 0.0000 VDWAALS = -39.5868 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7940 TIME(PS) = 7.940 TEMP(K) = 321.60 PRESS = 0.0 Etot = 450.9081 EKtot = 170.6332 EPtot = 280.2749 BOND = 60.6058 ANGLE = 96.1176 DIHED = 107.0659 1-4 NB = 55.9189 1-4 EEL = 0.0000 VDWAALS = -39.4333 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7950 TIME(PS) = 7.950 TEMP(K) = 311.86 PRESS = 0.0 Etot = 455.3649 EKtot = 165.4669 EPtot = 289.8981 BOND = 74.6132 ANGLE = 96.4549 DIHED = 106.4837 1-4 NB = 51.7090 1-4 EEL = 0.0000 VDWAALS = -39.3627 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7960 TIME(PS) = 7.960 TEMP(K) = 302.05 PRESS = 0.0 Etot = 457.2367 EKtot = 160.2622 EPtot = 296.9745 BOND = 74.9280 ANGLE = 105.1776 DIHED = 107.5652 1-4 NB = 49.8963 1-4 EEL = 0.0000 VDWAALS = -40.5927 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7970 TIME(PS) = 7.970 TEMP(K) = 315.67 PRESS = 0.0 Etot = 459.3802 EKtot = 167.4862 EPtot = 291.8940 BOND = 66.7180 ANGLE = 108.5697 DIHED = 102.5393 1-4 NB = 53.4369 1-4 EEL = 0.0000 VDWAALS = -39.3699 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7980 TIME(PS) = 7.980 TEMP(K) = 321.15 PRESS = 0.0 Etot = 460.4183 EKtot = 170.3950 EPtot = 290.0233 BOND = 58.1927 ANGLE = 112.0535 DIHED = 104.5360 1-4 NB = 54.7166 1-4 EEL = 0.0000 VDWAALS = -39.4754 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7990 TIME(PS) = 7.990 TEMP(K) = 313.53 PRESS = 0.0 Etot = 459.7650 EKtot = 166.3548 EPtot = 293.4102 BOND = 63.9097 ANGLE = 102.2718 DIHED = 106.1225 1-4 NB = 58.9822 1-4 EEL = 0.0000 VDWAALS = -37.8759 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5976 KE Rot = 0.1056 C.O.M. Vel = 0.031859 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) = 285.90 PRESS = 0.0 Etot = 459.2699 EKtot = 151.6902 EPtot = 307.5797 BOND = 72.2439 ANGLE = 104.9292 DIHED = 108.3428 1-4 NB = 60.2292 1-4 EEL = 0.0000 VDWAALS = -38.1654 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8010 TIME(PS) = 8.010 TEMP(K) = 293.46 PRESS = 0.0 Etot = 461.4894 EKtot = 155.7063 EPtot = 305.7831 BOND = 65.6342 ANGLE = 106.2389 DIHED = 105.7239 1-4 NB = 61.4591 1-4 EEL = 0.0000 VDWAALS = -33.2729 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8020 TIME(PS) = 8.020 TEMP(K) = 316.70 PRESS = 0.0 Etot = 462.3759 EKtot = 168.0359 EPtot = 294.3400 BOND = 62.8048 ANGLE = 109.3229 DIHED = 108.7604 1-4 NB = 57.5172 1-4 EEL = 0.0000 VDWAALS = -44.0653 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8030 TIME(PS) = 8.030 TEMP(K) = 326.80 PRESS = 0.0 Etot = 462.2591 EKtot = 173.3947 EPtot = 288.8644 BOND = 63.5004 ANGLE = 99.6553 DIHED = 107.5625 1-4 NB = 55.3318 1-4 EEL = 0.0000 VDWAALS = -37.1857 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8040 TIME(PS) = 8.040 TEMP(K) = 314.77 PRESS = 0.0 Etot = 461.7687 EKtot = 167.0131 EPtot = 294.7556 BOND = 71.7127 ANGLE = 109.2542 DIHED = 103.1544 1-4 NB = 51.1932 1-4 EEL = 0.0000 VDWAALS = -40.5588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8050 TIME(PS) = 8.050 TEMP(K) = 301.96 PRESS = 0.0 Etot = 460.1640 EKtot = 160.2152 EPtot = 299.9488 BOND = 75.1299 ANGLE = 101.9675 DIHED = 103.6539 1-4 NB = 54.7341 1-4 EEL = 0.0000 VDWAALS = -35.5365 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8060 TIME(PS) = 8.060 TEMP(K) = 317.85 PRESS = 0.0 Etot = 459.0237 EKtot = 168.6446 EPtot = 290.3791 BOND = 70.8482 ANGLE = 93.0559 DIHED = 102.1046 1-4 NB = 58.0123 1-4 EEL = 0.0000 VDWAALS = -33.6419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8070 TIME(PS) = 8.070 TEMP(K) = 307.78 PRESS = 0.0 Etot = 457.5309 EKtot = 163.2996 EPtot = 294.2312 BOND = 73.7709 ANGLE = 88.9514 DIHED = 106.5562 1-4 NB = 58.6066 1-4 EEL = 0.0000 VDWAALS = -33.6540 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8080 TIME(PS) = 8.080 TEMP(K) = 304.71 PRESS = 0.0 Etot = 453.7299 EKtot = 161.6735 EPtot = 292.0564 BOND = 73.5417 ANGLE = 97.1065 DIHED = 102.7487 1-4 NB = 56.8323 1-4 EEL = 0.0000 VDWAALS = -38.1728 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8090 TIME(PS) = 8.090 TEMP(K) = 284.97 PRESS = 0.0 Etot = 451.8796 EKtot = 151.1998 EPtot = 300.6799 BOND = 68.1868 ANGLE = 106.6092 DIHED = 104.6216 1-4 NB = 57.8116 1-4 EEL = 0.0000 VDWAALS = -36.5492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 8.100 TEMP(K) = 287.91 PRESS = 0.0 Etot = 452.0256 EKtot = 152.7588 EPtot = 299.2669 BOND = 69.9628 ANGLE = 109.5402 DIHED = 105.5479 1-4 NB = 55.8872 1-4 EEL = 0.0000 VDWAALS = -41.6712 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8110 TIME(PS) = 8.110 TEMP(K) = 290.57 PRESS = 0.0 Etot = 454.1049 EKtot = 154.1702 EPtot = 299.9347 BOND = 72.2292 ANGLE = 104.0783 DIHED = 103.7699 1-4 NB = 56.1731 1-4 EEL = 0.0000 VDWAALS = -36.3158 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8120 TIME(PS) = 8.120 TEMP(K) = 304.28 PRESS = 0.0 Etot = 451.5310 EKtot = 161.4469 EPtot = 290.0841 BOND = 69.8359 ANGLE = 103.0268 DIHED = 103.5477 1-4 NB = 52.6631 1-4 EEL = 0.0000 VDWAALS = -38.9894 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8130 TIME(PS) = 8.130 TEMP(K) = 302.33 PRESS = 0.0 Etot = 449.3873 EKtot = 160.4112 EPtot = 288.9761 BOND = 67.6359 ANGLE = 97.1232 DIHED = 107.9118 1-4 NB = 54.0823 1-4 EEL = 0.0000 VDWAALS = -37.7771 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8140 TIME(PS) = 8.140 TEMP(K) = 300.61 PRESS = 0.0 Etot = 450.4372 EKtot = 159.4967 EPtot = 290.9405 BOND = 65.7824 ANGLE = 99.5618 DIHED = 112.7849 1-4 NB = 53.8719 1-4 EEL = 0.0000 VDWAALS = -41.0604 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8150 TIME(PS) = 8.150 TEMP(K) = 299.84 PRESS = 0.0 Etot = 451.0433 EKtot = 159.0886 EPtot = 291.9547 BOND = 65.6509 ANGLE = 105.3801 DIHED = 109.7234 1-4 NB = 54.8879 1-4 EEL = 0.0000 VDWAALS = -43.6877 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8160 TIME(PS) = 8.160 TEMP(K) = 286.69 PRESS = 0.0 Etot = 452.7489 EKtot = 152.1101 EPtot = 300.6388 BOND = 67.1560 ANGLE = 109.5710 DIHED = 108.6243 1-4 NB = 54.2495 1-4 EEL = 0.0000 VDWAALS = -38.9620 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8170 TIME(PS) = 8.170 TEMP(K) = 291.26 PRESS = 0.0 Etot = 456.2501 EKtot = 154.5372 EPtot = 301.7129 BOND = 70.2162 ANGLE = 107.3800 DIHED = 110.2812 1-4 NB = 51.8166 1-4 EEL = 0.0000 VDWAALS = -37.9810 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8180 TIME(PS) = 8.180 TEMP(K) = 312.58 PRESS = 0.0 Etot = 453.5276 EKtot = 165.8479 EPtot = 287.6796 BOND = 74.1639 ANGLE = 89.4849 DIHED = 110.8769 1-4 NB = 52.5669 1-4 EEL = 0.0000 VDWAALS = -39.4130 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8190 TIME(PS) = 8.190 TEMP(K) = 284.94 PRESS = 0.0 Etot = 456.0118 EKtot = 151.1858 EPtot = 304.8260 BOND = 68.1337 ANGLE = 114.9596 DIHED = 111.8107 1-4 NB = 49.7194 1-4 EEL = 0.0000 VDWAALS = -39.7975 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 8.200 TEMP(K) = 303.41 PRESS = 0.0 Etot = 455.2133 EKtot = 160.9814 EPtot = 294.2320 BOND = 65.3306 ANGLE = 102.4181 DIHED = 110.3305 1-4 NB = 54.0866 1-4 EEL = 0.0000 VDWAALS = -37.9339 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8210 TIME(PS) = 8.210 TEMP(K) = 302.89 PRESS = 0.0 Etot = 455.5560 EKtot = 160.7064 EPtot = 294.8495 BOND = 68.2051 ANGLE = 99.3706 DIHED = 106.9118 1-4 NB = 54.4112 1-4 EEL = 0.0000 VDWAALS = -34.0492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8220 TIME(PS) = 8.220 TEMP(K) = 307.75 PRESS = 0.0 Etot = 457.3653 EKtot = 163.2844 EPtot = 294.0809 BOND = 69.5937 ANGLE = 96.6372 DIHED = 107.5493 1-4 NB = 55.6204 1-4 EEL = 0.0000 VDWAALS = -35.3197 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8230 TIME(PS) = 8.230 TEMP(K) = 326.15 PRESS = 0.0 Etot = 460.2471 EKtot = 173.0496 EPtot = 287.1975 BOND = 76.2866 ANGLE = 87.6163 DIHED = 103.0927 1-4 NB = 56.0605 1-4 EEL = 0.0000 VDWAALS = -35.8586 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8240 TIME(PS) = 8.240 TEMP(K) = 286.10 PRESS = 0.0 Etot = 463.2634 EKtot = 151.7998 EPtot = 311.4637 BOND = 73.5478 ANGLE = 112.0812 DIHED = 109.5211 1-4 NB = 55.5274 1-4 EEL = 0.0000 VDWAALS = -39.2139 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8250 TIME(PS) = 8.250 TEMP(K) = 326.96 PRESS = 0.0 Etot = 462.3099 EKtot = 173.4805 EPtot = 288.8294 BOND = 71.6231 ANGLE = 98.7265 DIHED = 108.2592 1-4 NB = 53.5630 1-4 EEL = 0.0000 VDWAALS = -43.3424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8260 TIME(PS) = 8.260 TEMP(K) = 302.94 PRESS = 0.0 Etot = 464.4467 EKtot = 160.7339 EPtot = 303.7128 BOND = 72.0985 ANGLE = 108.2540 DIHED = 110.1379 1-4 NB = 53.8674 1-4 EEL = 0.0000 VDWAALS = -40.6450 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8270 TIME(PS) = 8.270 TEMP(K) = 310.07 PRESS = 0.0 Etot = 463.9319 EKtot = 164.5196 EPtot = 299.4123 BOND = 72.7972 ANGLE = 101.2379 DIHED = 111.3999 1-4 NB = 52.8999 1-4 EEL = 0.0000 VDWAALS = -38.9225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8280 TIME(PS) = 8.280 TEMP(K) = 315.40 PRESS = 0.0 Etot = 463.6111 EKtot = 167.3428 EPtot = 296.2684 BOND = 69.1516 ANGLE = 98.6557 DIHED = 113.4256 1-4 NB = 53.7544 1-4 EEL = 0.0000 VDWAALS = -38.7189 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8290 TIME(PS) = 8.290 TEMP(K) = 301.79 PRESS = 0.0 Etot = 458.2178 EKtot = 160.1218 EPtot = 298.0959 BOND = 68.7486 ANGLE = 101.1691 DIHED = 109.7737 1-4 NB = 56.5809 1-4 EEL = 0.0000 VDWAALS = -38.1764 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 8.300 TEMP(K) = 311.32 PRESS = 0.0 Etot = 457.4677 EKtot = 165.1806 EPtot = 292.2871 BOND = 62.8695 ANGLE = 97.2294 DIHED = 110.1661 1-4 NB = 61.1671 1-4 EEL = 0.0000 VDWAALS = -39.1451 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8310 TIME(PS) = 8.310 TEMP(K) = 326.93 PRESS = 0.0 Etot = 459.0476 EKtot = 173.4640 EPtot = 285.5836 BOND = 55.9438 ANGLE = 100.7509 DIHED = 112.6931 1-4 NB = 58.6327 1-4 EEL = 0.0000 VDWAALS = -42.4369 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8320 TIME(PS) = 8.320 TEMP(K) = 335.48 PRESS = 0.0 Etot = 460.0740 EKtot = 177.9991 EPtot = 282.0748 BOND = 67.7411 ANGLE = 94.3049 DIHED = 105.9683 1-4 NB = 55.5559 1-4 EEL = 0.0000 VDWAALS = -41.4953 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8330 TIME(PS) = 8.330 TEMP(K) = 308.50 PRESS = 0.0 Etot = 463.1851 EKtot = 163.6836 EPtot = 299.5015 BOND = 66.6978 ANGLE = 114.4341 DIHED = 106.6089 1-4 NB = 55.4305 1-4 EEL = 0.0000 VDWAALS = -43.6698 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8340 TIME(PS) = 8.340 TEMP(K) = 325.59 PRESS = 0.0 Etot = 460.8719 EKtot = 172.7515 EPtot = 288.1204 BOND = 63.2128 ANGLE = 98.7974 DIHED = 109.0309 1-4 NB = 58.0510 1-4 EEL = 0.0000 VDWAALS = -40.9716 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8350 TIME(PS) = 8.350 TEMP(K) = 331.46 PRESS = 0.0 Etot = 461.2571 EKtot = 175.8655 EPtot = 285.3916 BOND = 54.2434 ANGLE = 108.0856 DIHED = 112.4680 1-4 NB = 53.6110 1-4 EEL = 0.0000 VDWAALS = -43.0163 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8360 TIME(PS) = 8.360 TEMP(K) = 296.51 PRESS = 0.0 Etot = 458.7169 EKtot = 157.3206 EPtot = 301.3963 BOND = 61.5810 ANGLE = 110.9022 DIHED = 109.3913 1-4 NB = 54.7413 1-4 EEL = 0.0000 VDWAALS = -35.2195 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8370 TIME(PS) = 8.370 TEMP(K) = 273.85 PRESS = 0.0 Etot = 457.6214 EKtot = 145.2995 EPtot = 312.3219 BOND = 70.7895 ANGLE = 114.2417 DIHED = 111.2557 1-4 NB = 55.1981 1-4 EEL = 0.0000 VDWAALS = -39.1631 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8380 TIME(PS) = 8.380 TEMP(K) = 294.29 PRESS = 0.0 Etot = 457.9600 EKtot = 156.1451 EPtot = 301.8149 BOND = 78.2890 ANGLE = 92.6565 DIHED = 111.3083 1-4 NB = 53.5328 1-4 EEL = 0.0000 VDWAALS = -33.9717 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8390 TIME(PS) = 8.390 TEMP(K) = 321.30 PRESS = 0.0 Etot = 459.0534 EKtot = 170.4729 EPtot = 288.5806 BOND = 61.3957 ANGLE = 102.2565 DIHED = 110.7191 1-4 NB = 54.8407 1-4 EEL = 0.0000 VDWAALS = -40.6315 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 8.400 TEMP(K) = 293.15 PRESS = 0.0 Etot = 459.1858 EKtot = 155.5374 EPtot = 303.6484 BOND = 55.3215 ANGLE = 121.7719 DIHED = 110.9467 1-4 NB = 53.7983 1-4 EEL = 0.0000 VDWAALS = -38.1899 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8410 TIME(PS) = 8.410 TEMP(K) = 282.92 PRESS = 0.0 Etot = 460.6159 EKtot = 150.1128 EPtot = 310.5030 BOND = 71.4645 ANGLE = 108.5900 DIHED = 112.1957 1-4 NB = 56.0670 1-4 EEL = 0.0000 VDWAALS = -37.8142 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8420 TIME(PS) = 8.420 TEMP(K) = 294.11 PRESS = 0.0 Etot = 459.0240 EKtot = 156.0491 EPtot = 302.9749 BOND = 67.8399 ANGLE = 107.5232 DIHED = 115.0966 1-4 NB = 56.9420 1-4 EEL = 0.0000 VDWAALS = -44.4269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8430 TIME(PS) = 8.430 TEMP(K) = 314.68 PRESS = 0.0 Etot = 457.7669 EKtot = 166.9633 EPtot = 290.8036 BOND = 62.9740 ANGLE = 95.8242 DIHED = 111.8785 1-4 NB = 58.2511 1-4 EEL = 0.0000 VDWAALS = -38.1242 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8440 TIME(PS) = 8.440 TEMP(K) = 297.38 PRESS = 0.0 Etot = 457.4004 EKtot = 157.7822 EPtot = 299.6182 BOND = 65.1002 ANGLE = 112.6757 DIHED = 107.6761 1-4 NB = 55.9722 1-4 EEL = 0.0000 VDWAALS = -41.8059 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8450 TIME(PS) = 8.450 TEMP(K) = 298.32 PRESS = 0.0 Etot = 458.4461 EKtot = 158.2830 EPtot = 300.1631 BOND = 71.6999 ANGLE = 90.3648 DIHED = 113.4885 1-4 NB = 54.9237 1-4 EEL = 0.0000 VDWAALS = -30.3139 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8460 TIME(PS) = 8.460 TEMP(K) = 298.56 PRESS = 0.0 Etot = 456.0592 EKtot = 158.4115 EPtot = 297.6477 BOND = 65.4860 ANGLE = 106.4244 DIHED = 112.9437 1-4 NB = 53.8574 1-4 EEL = 0.0000 VDWAALS = -41.0638 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8470 TIME(PS) = 8.470 TEMP(K) = 317.82 PRESS = 0.0 Etot = 454.7176 EKtot = 168.6277 EPtot = 286.0899 BOND = 63.5135 ANGLE = 94.5470 DIHED = 114.5306 1-4 NB = 53.5013 1-4 EEL = 0.0000 VDWAALS = -40.0024 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8480 TIME(PS) = 8.480 TEMP(K) = 295.82 PRESS = 0.0 Etot = 455.5489 EKtot = 156.9545 EPtot = 298.5945 BOND = 62.1826 ANGLE = 112.0206 DIHED = 113.2524 1-4 NB = 54.0559 1-4 EEL = 0.0000 VDWAALS = -42.9170 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8490 TIME(PS) = 8.490 TEMP(K) = 306.39 PRESS = 0.0 Etot = 458.1764 EKtot = 162.5671 EPtot = 295.6093 BOND = 60.3329 ANGLE = 117.2360 DIHED = 108.5562 1-4 NB = 53.1551 1-4 EEL = 0.0000 VDWAALS = -43.6707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 8.500 TEMP(K) = 284.88 PRESS = 0.0 Etot = 460.0457 EKtot = 151.1508 EPtot = 308.8949 BOND = 68.5770 ANGLE = 112.7657 DIHED = 112.0581 1-4 NB = 56.5447 1-4 EEL = 0.0000 VDWAALS = -41.0507 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8510 TIME(PS) = 8.510 TEMP(K) = 306.30 PRESS = 0.0 Etot = 461.4901 EKtot = 162.5149 EPtot = 298.9752 BOND = 65.5394 ANGLE = 106.1440 DIHED = 109.5528 1-4 NB = 55.8289 1-4 EEL = 0.0000 VDWAALS = -38.0899 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8520 TIME(PS) = 8.520 TEMP(K) = 292.48 PRESS = 0.0 Etot = 461.7283 EKtot = 155.1839 EPtot = 306.5444 BOND = 65.3047 ANGLE = 106.7175 DIHED = 111.9780 1-4 NB = 57.0728 1-4 EEL = 0.0000 VDWAALS = -34.5286 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8530 TIME(PS) = 8.530 TEMP(K) = 318.64 PRESS = 0.0 Etot = 461.2875 EKtot = 169.0649 EPtot = 292.2226 BOND = 62.3083 ANGLE = 99.1107 DIHED = 110.8271 1-4 NB = 53.5124 1-4 EEL = 0.0000 VDWAALS = -33.5360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8540 TIME(PS) = 8.540 TEMP(K) = 290.91 PRESS = 0.0 Etot = 461.3184 EKtot = 154.3513 EPtot = 306.9670 BOND = 72.9419 ANGLE = 104.5553 DIHED = 110.7115 1-4 NB = 54.5377 1-4 EEL = 0.0000 VDWAALS = -35.7794 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8550 TIME(PS) = 8.550 TEMP(K) = 296.56 PRESS = 0.0 Etot = 462.5935 EKtot = 157.3490 EPtot = 305.2445 BOND = 76.4599 ANGLE = 108.9211 DIHED = 107.9177 1-4 NB = 55.1297 1-4 EEL = 0.0000 VDWAALS = -43.1839 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8560 TIME(PS) = 8.560 TEMP(K) = 314.88 PRESS = 0.0 Etot = 460.1978 EKtot = 167.0665 EPtot = 293.1313 BOND = 65.0728 ANGLE = 106.0180 DIHED = 110.8708 1-4 NB = 55.8165 1-4 EEL = 0.0000 VDWAALS = -44.6469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8570 TIME(PS) = 8.570 TEMP(K) = 307.05 PRESS = 0.0 Etot = 459.3025 EKtot = 162.9134 EPtot = 296.3891 BOND = 67.2070 ANGLE = 101.8492 DIHED = 109.7615 1-4 NB = 59.9390 1-4 EEL = 0.0000 VDWAALS = -42.3677 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8580 TIME(PS) = 8.580 TEMP(K) = 315.30 PRESS = 0.0 Etot = 455.7133 EKtot = 167.2936 EPtot = 288.4197 BOND = 65.7458 ANGLE = 98.4526 DIHED = 107.2396 1-4 NB = 58.5247 1-4 EEL = 0.0000 VDWAALS = -41.5431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8590 TIME(PS) = 8.590 TEMP(K) = 277.01 PRESS = 0.0 Etot = 454.2555 EKtot = 146.9765 EPtot = 307.2790 BOND = 78.7175 ANGLE = 97.8547 DIHED = 112.5263 1-4 NB = 57.0821 1-4 EEL = 0.0000 VDWAALS = -38.9016 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 8.600 TEMP(K) = 291.65 PRESS = 0.0 Etot = 454.8356 EKtot = 154.7425 EPtot = 300.0932 BOND = 70.5149 ANGLE = 94.6991 DIHED = 110.4398 1-4 NB = 57.8175 1-4 EEL = 0.0000 VDWAALS = -33.3781 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8610 TIME(PS) = 8.610 TEMP(K) = 299.48 PRESS = 0.0 Etot = 452.3471 EKtot = 158.8972 EPtot = 293.4499 BOND = 64.0657 ANGLE = 103.2892 DIHED = 109.2237 1-4 NB = 55.4892 1-4 EEL = 0.0000 VDWAALS = -38.6179 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8620 TIME(PS) = 8.620 TEMP(K) = 297.47 PRESS = 0.0 Etot = 451.1192 EKtot = 157.8299 EPtot = 293.2893 BOND = 60.5446 ANGLE = 104.6679 DIHED = 107.7855 1-4 NB = 52.4496 1-4 EEL = 0.0000 VDWAALS = -32.1583 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8630 TIME(PS) = 8.630 TEMP(K) = 284.59 PRESS = 0.0 Etot = 453.7151 EKtot = 151.0000 EPtot = 302.7151 BOND = 76.0555 ANGLE = 103.9769 DIHED = 109.2300 1-4 NB = 51.1341 1-4 EEL = 0.0000 VDWAALS = -37.6814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8640 TIME(PS) = 8.640 TEMP(K) = 298.59 PRESS = 0.0 Etot = 454.4686 EKtot = 158.4243 EPtot = 296.0443 BOND = 76.9760 ANGLE = 98.6034 DIHED = 110.1003 1-4 NB = 48.5999 1-4 EEL = 0.0000 VDWAALS = -38.2353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8650 TIME(PS) = 8.650 TEMP(K) = 296.01 PRESS = 0.0 Etot = 456.9045 EKtot = 157.0562 EPtot = 299.8484 BOND = 72.5900 ANGLE = 104.0851 DIHED = 108.7114 1-4 NB = 55.4869 1-4 EEL = 0.0000 VDWAALS = -41.0252 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8660 TIME(PS) = 8.660 TEMP(K) = 315.99 PRESS = 0.0 Etot = 455.3038 EKtot = 167.6601 EPtot = 287.6436 BOND = 71.5928 ANGLE = 92.7416 DIHED = 108.8471 1-4 NB = 53.5193 1-4 EEL = 0.0000 VDWAALS = -39.0572 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8670 TIME(PS) = 8.670 TEMP(K) = 314.12 PRESS = 0.0 Etot = 453.9061 EKtot = 166.6664 EPtot = 287.2397 BOND = 69.4567 ANGLE = 97.2813 DIHED = 107.3336 1-4 NB = 50.2750 1-4 EEL = 0.0000 VDWAALS = -37.1069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8680 TIME(PS) = 8.680 TEMP(K) = 296.79 PRESS = 0.0 Etot = 456.1197 EKtot = 157.4714 EPtot = 298.6483 BOND = 74.3409 ANGLE = 99.1566 DIHED = 110.9593 1-4 NB = 48.6564 1-4 EEL = 0.0000 VDWAALS = -34.4649 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8690 TIME(PS) = 8.690 TEMP(K) = 291.04 PRESS = 0.0 Etot = 456.2122 EKtot = 154.4188 EPtot = 301.7934 BOND = 70.1594 ANGLE = 109.5724 DIHED = 106.9855 1-4 NB = 51.6847 1-4 EEL = 0.0000 VDWAALS = -36.6086 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 8.700 TEMP(K) = 274.61 PRESS = 0.0 Etot = 454.1210 EKtot = 145.7033 EPtot = 308.4176 BOND = 64.8912 ANGLE = 110.7328 DIHED = 115.2050 1-4 NB = 54.2268 1-4 EEL = 0.0000 VDWAALS = -36.6381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8710 TIME(PS) = 8.710 TEMP(K) = 282.68 PRESS = 0.0 Etot = 453.5112 EKtot = 149.9833 EPtot = 303.5279 BOND = 61.8073 ANGLE = 109.0692 DIHED = 111.9584 1-4 NB = 56.6258 1-4 EEL = 0.0000 VDWAALS = -35.9328 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8720 TIME(PS) = 8.720 TEMP(K) = 297.99 PRESS = 0.0 Etot = 453.8615 EKtot = 158.1087 EPtot = 295.7528 BOND = 62.1082 ANGLE = 107.0227 DIHED = 107.4317 1-4 NB = 52.9397 1-4 EEL = 0.0000 VDWAALS = -33.7494 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8730 TIME(PS) = 8.730 TEMP(K) = 286.97 PRESS = 0.0 Etot = 453.8206 EKtot = 152.2593 EPtot = 301.5612 BOND = 63.4573 ANGLE = 100.7331 DIHED = 113.8370 1-4 NB = 55.0875 1-4 EEL = 0.0000 VDWAALS = -31.5536 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8740 TIME(PS) = 8.740 TEMP(K) = 301.09 PRESS = 0.0 Etot = 452.6842 EKtot = 159.7528 EPtot = 292.9314 BOND = 64.4955 ANGLE = 96.5101 DIHED = 108.7688 1-4 NB = 58.8988 1-4 EEL = 0.0000 VDWAALS = -35.7419 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8750 TIME(PS) = 8.750 TEMP(K) = 290.97 PRESS = 0.0 Etot = 453.4023 EKtot = 154.3827 EPtot = 299.0196 BOND = 60.7006 ANGLE = 108.9160 DIHED = 106.9397 1-4 NB = 57.2784 1-4 EEL = 0.0000 VDWAALS = -34.8151 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8760 TIME(PS) = 8.760 TEMP(K) = 296.68 PRESS = 0.0 Etot = 451.6810 EKtot = 157.4130 EPtot = 294.2680 BOND = 64.6224 ANGLE = 99.6513 DIHED = 111.6289 1-4 NB = 55.0921 1-4 EEL = 0.0000 VDWAALS = -36.7267 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8770 TIME(PS) = 8.770 TEMP(K) = 301.87 PRESS = 0.0 Etot = 449.6421 EKtot = 160.1683 EPtot = 289.4738 BOND = 63.5032 ANGLE = 106.5363 DIHED = 106.7856 1-4 NB = 53.5333 1-4 EEL = 0.0000 VDWAALS = -40.8845 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8780 TIME(PS) = 8.780 TEMP(K) = 287.52 PRESS = 0.0 Etot = 449.4956 EKtot = 152.5540 EPtot = 296.9416 BOND = 63.8902 ANGLE = 108.6182 DIHED = 107.6067 1-4 NB = 55.3610 1-4 EEL = 0.0000 VDWAALS = -38.5345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8790 TIME(PS) = 8.790 TEMP(K) = 313.01 PRESS = 0.0 Etot = 448.8427 EKtot = 166.0747 EPtot = 282.7680 BOND = 59.9827 ANGLE = 98.4364 DIHED = 104.8088 1-4 NB = 54.1213 1-4 EEL = 0.0000 VDWAALS = -34.5812 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 8.800 TEMP(K) = 310.70 PRESS = 0.0 Etot = 450.0069 EKtot = 164.8534 EPtot = 285.1535 BOND = 67.8843 ANGLE = 91.8551 DIHED = 106.2274 1-4 NB = 53.3310 1-4 EEL = 0.0000 VDWAALS = -34.1443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8810 TIME(PS) = 8.810 TEMP(K) = 300.87 PRESS = 0.0 Etot = 451.2855 EKtot = 159.6352 EPtot = 291.6503 BOND = 70.8836 ANGLE = 90.0009 DIHED = 109.0647 1-4 NB = 54.9159 1-4 EEL = 0.0000 VDWAALS = -33.2148 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8820 TIME(PS) = 8.820 TEMP(K) = 292.71 PRESS = 0.0 Etot = 452.8081 EKtot = 155.3059 EPtot = 297.5022 BOND = 66.8421 ANGLE = 100.1586 DIHED = 112.0894 1-4 NB = 56.2705 1-4 EEL = 0.0000 VDWAALS = -37.8584 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8830 TIME(PS) = 8.830 TEMP(K) = 313.53 PRESS = 0.0 Etot = 456.2063 EKtot = 166.3541 EPtot = 289.8522 BOND = 62.3652 ANGLE = 113.4708 DIHED = 107.9534 1-4 NB = 48.4545 1-4 EEL = 0.0000 VDWAALS = -42.3917 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8840 TIME(PS) = 8.840 TEMP(K) = 314.82 PRESS = 0.0 Etot = 455.6605 EKtot = 167.0381 EPtot = 288.6224 BOND = 62.7878 ANGLE = 104.9540 DIHED = 107.6144 1-4 NB = 52.1275 1-4 EEL = 0.0000 VDWAALS = -38.8613 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8850 TIME(PS) = 8.850 TEMP(K) = 298.69 PRESS = 0.0 Etot = 458.5394 EKtot = 158.4811 EPtot = 300.0583 BOND = 57.6979 ANGLE = 118.9740 DIHED = 109.3457 1-4 NB = 55.0512 1-4 EEL = 0.0000 VDWAALS = -41.0105 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8860 TIME(PS) = 8.860 TEMP(K) = 314.65 PRESS = 0.0 Etot = 458.8912 EKtot = 166.9451 EPtot = 291.9461 BOND = 59.4149 ANGLE = 111.6562 DIHED = 105.9097 1-4 NB = 57.0048 1-4 EEL = 0.0000 VDWAALS = -42.0395 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8870 TIME(PS) = 8.870 TEMP(K) = 309.27 PRESS = 0.0 Etot = 457.7322 EKtot = 164.0912 EPtot = 293.6411 BOND = 63.2817 ANGLE = 106.5586 DIHED = 110.5771 1-4 NB = 51.8306 1-4 EEL = 0.0000 VDWAALS = -38.6069 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8880 TIME(PS) = 8.880 TEMP(K) = 336.40 PRESS = 0.0 Etot = 456.3528 EKtot = 178.4871 EPtot = 277.8657 BOND = 55.6024 ANGLE = 105.0455 DIHED = 104.3308 1-4 NB = 54.7100 1-4 EEL = 0.0000 VDWAALS = -41.8229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8890 TIME(PS) = 8.890 TEMP(K) = 305.83 PRESS = 0.0 Etot = 455.6414 EKtot = 162.2676 EPtot = 293.3739 BOND = 58.2201 ANGLE = 107.0641 DIHED = 107.9292 1-4 NB = 59.4741 1-4 EEL = 0.0000 VDWAALS = -39.3136 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 8.900 TEMP(K) = 297.93 PRESS = 0.0 Etot = 459.0667 EKtot = 158.0743 EPtot = 300.9924 BOND = 59.0025 ANGLE = 110.6573 DIHED = 108.1550 1-4 NB = 60.6004 1-4 EEL = 0.0000 VDWAALS = -37.4227 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8910 TIME(PS) = 8.910 TEMP(K) = 317.00 PRESS = 0.0 Etot = 459.8509 EKtot = 168.1951 EPtot = 291.6558 BOND = 60.2635 ANGLE = 115.2977 DIHED = 102.7219 1-4 NB = 53.3163 1-4 EEL = 0.0000 VDWAALS = -39.9436 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8920 TIME(PS) = 8.920 TEMP(K) = 295.08 PRESS = 0.0 Etot = 455.8478 EKtot = 156.5628 EPtot = 299.2850 BOND = 69.3976 ANGLE = 106.5512 DIHED = 111.2419 1-4 NB = 51.2131 1-4 EEL = 0.0000 VDWAALS = -39.1187 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8930 TIME(PS) = 8.930 TEMP(K) = 301.29 PRESS = 0.0 Etot = 455.5820 EKtot = 159.8594 EPtot = 295.7227 BOND = 60.0025 ANGLE = 110.2860 DIHED = 112.3703 1-4 NB = 54.3113 1-4 EEL = 0.0000 VDWAALS = -41.2474 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8940 TIME(PS) = 8.940 TEMP(K) = 308.86 PRESS = 0.0 Etot = 451.7228 EKtot = 163.8772 EPtot = 287.8456 BOND = 58.7868 ANGLE = 103.4738 DIHED = 111.2468 1-4 NB = 55.9163 1-4 EEL = 0.0000 VDWAALS = -41.5781 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8950 TIME(PS) = 8.950 TEMP(K) = 296.89 PRESS = 0.0 Etot = 454.0774 EKtot = 157.5220 EPtot = 296.5554 BOND = 66.6296 ANGLE = 101.7868 DIHED = 112.3589 1-4 NB = 54.3448 1-4 EEL = 0.0000 VDWAALS = -38.5647 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8960 TIME(PS) = 8.960 TEMP(K) = 329.40 PRESS = 0.0 Etot = 457.0207 EKtot = 174.7714 EPtot = 282.2492 BOND = 68.6140 ANGLE = 91.8240 DIHED = 111.4529 1-4 NB = 53.5607 1-4 EEL = 0.0000 VDWAALS = -43.2024 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8970 TIME(PS) = 8.970 TEMP(K) = 313.09 PRESS = 0.0 Etot = 457.9726 EKtot = 166.1205 EPtot = 291.8521 BOND = 69.8666 ANGLE = 92.5113 DIHED = 112.1646 1-4 NB = 58.7587 1-4 EEL = 0.0000 VDWAALS = -41.4491 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8980 TIME(PS) = 8.980 TEMP(K) = 309.12 PRESS = 0.0 Etot = 455.9441 EKtot = 164.0132 EPtot = 291.9309 BOND = 58.1690 ANGLE = 111.7793 DIHED = 111.7987 1-4 NB = 54.9487 1-4 EEL = 0.0000 VDWAALS = -44.7648 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8990 TIME(PS) = 8.990 TEMP(K) = 301.72 PRESS = 0.0 Etot = 455.1144 EKtot = 160.0855 EPtot = 295.0289 BOND = 61.6687 ANGLE = 102.9278 DIHED = 113.7914 1-4 NB = 55.6168 1-4 EEL = 0.0000 VDWAALS = -38.9757 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.7359 KE Rot = 0.5233 C.O.M. Vel = 0.035355 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) = 309.34 PRESS = 0.0 Etot = 455.5721 EKtot = 164.1305 EPtot = 291.4416 BOND = 56.1560 ANGLE = 103.7924 DIHED = 111.8835 1-4 NB = 59.0805 1-4 EEL = 0.0000 VDWAALS = -39.4707 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9010 TIME(PS) = 9.010 TEMP(K) = 305.13 PRESS = 0.0 Etot = 453.7752 EKtot = 161.8965 EPtot = 291.8787 BOND = 65.5856 ANGLE = 95.5115 DIHED = 107.7899 1-4 NB = 61.5751 1-4 EEL = 0.0000 VDWAALS = -38.5834 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9020 TIME(PS) = 9.020 TEMP(K) = 300.36 PRESS = 0.0 Etot = 454.8560 EKtot = 159.3669 EPtot = 295.4891 BOND = 68.4155 ANGLE = 92.4440 DIHED = 112.5114 1-4 NB = 60.8271 1-4 EEL = 0.0000 VDWAALS = -38.7088 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9030 TIME(PS) = 9.030 TEMP(K) = 318.16 PRESS = 0.0 Etot = 454.2107 EKtot = 168.8085 EPtot = 285.4022 BOND = 68.8635 ANGLE = 97.0909 DIHED = 106.9532 1-4 NB = 54.4952 1-4 EEL = 0.0000 VDWAALS = -42.0007 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9040 TIME(PS) = 9.040 TEMP(K) = 307.62 PRESS = 0.0 Etot = 452.5062 EKtot = 163.2192 EPtot = 289.2870 BOND = 58.5727 ANGLE = 106.3233 DIHED = 110.3341 1-4 NB = 54.6604 1-4 EEL = 0.0000 VDWAALS = -40.6036 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9050 TIME(PS) = 9.050 TEMP(K) = 302.18 PRESS = 0.0 Etot = 451.4923 EKtot = 160.3309 EPtot = 291.1614 BOND = 58.4803 ANGLE = 108.5024 DIHED = 108.1267 1-4 NB = 55.8955 1-4 EEL = 0.0000 VDWAALS = -39.8436 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9060 TIME(PS) = 9.060 TEMP(K) = 295.41 PRESS = 0.0 Etot = 449.5146 EKtot = 156.7398 EPtot = 292.7748 BOND = 56.0189 ANGLE = 106.4011 DIHED = 110.3440 1-4 NB = 57.1171 1-4 EEL = 0.0000 VDWAALS = -37.1063 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9070 TIME(PS) = 9.070 TEMP(K) = 324.07 PRESS = 0.0 Etot = 453.5939 EKtot = 171.9466 EPtot = 281.6473 BOND = 62.2344 ANGLE = 94.2213 DIHED = 111.3908 1-4 NB = 51.7800 1-4 EEL = 0.0000 VDWAALS = -37.9792 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9080 TIME(PS) = 9.080 TEMP(K) = 306.71 PRESS = 0.0 Etot = 453.9708 EKtot = 162.7338 EPtot = 291.2370 BOND = 66.3736 ANGLE = 101.8505 DIHED = 111.5593 1-4 NB = 52.4625 1-4 EEL = 0.0000 VDWAALS = -41.0089 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9090 TIME(PS) = 9.090 TEMP(K) = 294.81 PRESS = 0.0 Etot = 455.2020 EKtot = 156.4214 EPtot = 298.7806 BOND = 60.4301 ANGLE = 108.0635 DIHED = 113.1368 1-4 NB = 60.0504 1-4 EEL = 0.0000 VDWAALS = -42.9001 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 9.100 TEMP(K) = 325.73 PRESS = 0.0 Etot = 456.0796 EKtot = 172.8261 EPtot = 283.2535 BOND = 63.5126 ANGLE = 99.3917 DIHED = 108.9608 1-4 NB = 56.5419 1-4 EEL = 0.0000 VDWAALS = -45.1535 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9110 TIME(PS) = 9.110 TEMP(K) = 321.74 PRESS = 0.0 Etot = 454.4598 EKtot = 170.7067 EPtot = 283.7531 BOND = 56.3669 ANGLE = 99.9871 DIHED = 114.1933 1-4 NB = 55.8036 1-4 EEL = 0.0000 VDWAALS = -42.5979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9120 TIME(PS) = 9.120 TEMP(K) = 320.76 PRESS = 0.0 Etot = 453.7360 EKtot = 170.1867 EPtot = 283.5493 BOND = 60.5804 ANGLE = 99.7774 DIHED = 111.4741 1-4 NB = 57.1875 1-4 EEL = 0.0000 VDWAALS = -45.4702 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9130 TIME(PS) = 9.130 TEMP(K) = 303.77 PRESS = 0.0 Etot = 452.4635 EKtot = 161.1744 EPtot = 291.2891 BOND = 61.9535 ANGLE = 104.7122 DIHED = 107.8585 1-4 NB = 58.2480 1-4 EEL = 0.0000 VDWAALS = -41.4832 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9140 TIME(PS) = 9.140 TEMP(K) = 301.28 PRESS = 0.0 Etot = 453.7997 EKtot = 159.8534 EPtot = 293.9463 BOND = 60.5343 ANGLE = 107.7074 DIHED = 109.5208 1-4 NB = 57.7904 1-4 EEL = 0.0000 VDWAALS = -41.6067 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9150 TIME(PS) = 9.150 TEMP(K) = 318.45 PRESS = 0.0 Etot = 453.8877 EKtot = 168.9607 EPtot = 284.9270 BOND = 63.3156 ANGLE = 105.2819 DIHED = 103.5177 1-4 NB = 54.4146 1-4 EEL = 0.0000 VDWAALS = -41.6027 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9160 TIME(PS) = 9.160 TEMP(K) = 288.39 PRESS = 0.0 Etot = 452.3361 EKtot = 153.0156 EPtot = 299.3205 BOND = 69.0291 ANGLE = 101.6085 DIHED = 112.0126 1-4 NB = 53.7211 1-4 EEL = 0.0000 VDWAALS = -37.0508 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9170 TIME(PS) = 9.170 TEMP(K) = 277.78 PRESS = 0.0 Etot = 455.9325 EKtot = 147.3829 EPtot = 308.5496 BOND = 66.4658 ANGLE = 113.6019 DIHED = 110.7247 1-4 NB = 56.1138 1-4 EEL = 0.0000 VDWAALS = -38.3566 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9180 TIME(PS) = 9.180 TEMP(K) = 282.85 PRESS = 0.0 Etot = 455.4935 EKtot = 150.0765 EPtot = 305.4170 BOND = 64.1558 ANGLE = 105.8478 DIHED = 113.7709 1-4 NB = 59.1884 1-4 EEL = 0.0000 VDWAALS = -37.5459 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9190 TIME(PS) = 9.190 TEMP(K) = 299.99 PRESS = 0.0 Etot = 455.0791 EKtot = 159.1668 EPtot = 295.9123 BOND = 65.1925 ANGLE = 102.5408 DIHED = 114.5899 1-4 NB = 51.9938 1-4 EEL = 0.0000 VDWAALS = -38.4047 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 9.200 TEMP(K) = 328.38 PRESS = 0.0 Etot = 453.4516 EKtot = 174.2297 EPtot = 279.2220 BOND = 59.4829 ANGLE = 94.5936 DIHED = 112.0430 1-4 NB = 53.0347 1-4 EEL = 0.0000 VDWAALS = -39.9322 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9210 TIME(PS) = 9.210 TEMP(K) = 308.28 PRESS = 0.0 Etot = 451.1496 EKtot = 163.5677 EPtot = 287.5819 BOND = 63.3951 ANGLE = 96.5200 DIHED = 114.4012 1-4 NB = 55.3808 1-4 EEL = 0.0000 VDWAALS = -42.1152 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9220 TIME(PS) = 9.220 TEMP(K) = 297.26 PRESS = 0.0 Etot = 456.6309 EKtot = 157.7201 EPtot = 298.9108 BOND = 65.5221 ANGLE = 98.3860 DIHED = 112.1581 1-4 NB = 60.4715 1-4 EEL = 0.0000 VDWAALS = -37.6269 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9230 TIME(PS) = 9.230 TEMP(K) = 301.06 PRESS = 0.0 Etot = 456.1549 EKtot = 159.7341 EPtot = 296.4209 BOND = 62.3851 ANGLE = 102.4180 DIHED = 115.5447 1-4 NB = 59.4572 1-4 EEL = 0.0000 VDWAALS = -43.3841 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9240 TIME(PS) = 9.240 TEMP(K) = 326.64 PRESS = 0.0 Etot = 453.2890 EKtot = 173.3072 EPtot = 279.9818 BOND = 62.8754 ANGLE = 89.2224 DIHED = 113.9582 1-4 NB = 56.5189 1-4 EEL = 0.0000 VDWAALS = -42.5931 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9250 TIME(PS) = 9.250 TEMP(K) = 300.83 PRESS = 0.0 Etot = 452.9933 EKtot = 159.6122 EPtot = 293.3811 BOND = 64.6738 ANGLE = 95.0858 DIHED = 116.4487 1-4 NB = 60.3771 1-4 EEL = 0.0000 VDWAALS = -43.2042 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9260 TIME(PS) = 9.260 TEMP(K) = 303.82 PRESS = 0.0 Etot = 453.8865 EKtot = 161.2034 EPtot = 292.6832 BOND = 59.2061 ANGLE = 104.0076 DIHED = 114.1463 1-4 NB = 56.6904 1-4 EEL = 0.0000 VDWAALS = -41.3673 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9270 TIME(PS) = 9.270 TEMP(K) = 293.76 PRESS = 0.0 Etot = 452.4018 EKtot = 155.8628 EPtot = 296.5390 BOND = 63.7692 ANGLE = 100.3620 DIHED = 113.8742 1-4 NB = 55.0718 1-4 EEL = 0.0000 VDWAALS = -36.5383 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9280 TIME(PS) = 9.280 TEMP(K) = 314.75 PRESS = 0.0 Etot = 451.6826 EKtot = 167.0011 EPtot = 284.6816 BOND = 58.1823 ANGLE = 94.7738 DIHED = 113.6782 1-4 NB = 54.4243 1-4 EEL = 0.0000 VDWAALS = -36.3771 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9290 TIME(PS) = 9.290 TEMP(K) = 309.44 PRESS = 0.0 Etot = 450.9122 EKtot = 164.1851 EPtot = 286.7271 BOND = 62.5412 ANGLE = 93.3618 DIHED = 110.3405 1-4 NB = 56.6405 1-4 EEL = 0.0000 VDWAALS = -36.1569 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 9.300 TEMP(K) = 282.74 PRESS = 0.0 Etot = 450.5980 EKtot = 150.0179 EPtot = 300.5801 BOND = 68.9389 ANGLE = 96.6475 DIHED = 115.8369 1-4 NB = 57.2225 1-4 EEL = 0.0000 VDWAALS = -38.0657 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9310 TIME(PS) = 9.310 TEMP(K) = 307.54 PRESS = 0.0 Etot = 448.5738 EKtot = 163.1768 EPtot = 285.3970 BOND = 60.5056 ANGLE = 98.9149 DIHED = 112.8588 1-4 NB = 54.6407 1-4 EEL = 0.0000 VDWAALS = -41.5229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9320 TIME(PS) = 9.320 TEMP(K) = 310.23 PRESS = 0.0 Etot = 448.0411 EKtot = 164.6001 EPtot = 283.4410 BOND = 58.1182 ANGLE = 100.4886 DIHED = 114.3646 1-4 NB = 52.8173 1-4 EEL = 0.0000 VDWAALS = -42.3476 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9330 TIME(PS) = 9.330 TEMP(K) = 309.85 PRESS = 0.0 Etot = 448.9052 EKtot = 164.4024 EPtot = 284.5028 BOND = 66.6182 ANGLE = 89.3294 DIHED = 117.8239 1-4 NB = 54.0312 1-4 EEL = 0.0000 VDWAALS = -43.2999 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9340 TIME(PS) = 9.340 TEMP(K) = 305.61 PRESS = 0.0 Etot = 451.3737 EKtot = 162.1504 EPtot = 289.2233 BOND = 65.7474 ANGLE = 95.9530 DIHED = 111.5994 1-4 NB = 57.9264 1-4 EEL = 0.0000 VDWAALS = -42.0029 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9350 TIME(PS) = 9.350 TEMP(K) = 300.81 PRESS = 0.0 Etot = 451.8917 EKtot = 159.6048 EPtot = 292.2869 BOND = 61.2714 ANGLE = 101.3751 DIHED = 114.1069 1-4 NB = 56.7503 1-4 EEL = 0.0000 VDWAALS = -41.2168 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9360 TIME(PS) = 9.360 TEMP(K) = 290.69 PRESS = 0.0 Etot = 450.3390 EKtot = 154.2345 EPtot = 296.1046 BOND = 61.0331 ANGLE = 106.2836 DIHED = 111.4141 1-4 NB = 60.4981 1-4 EEL = 0.0000 VDWAALS = -43.1244 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9370 TIME(PS) = 9.370 TEMP(K) = 321.18 PRESS = 0.0 Etot = 447.6597 EKtot = 170.4117 EPtot = 277.2480 BOND = 62.2536 ANGLE = 83.2989 DIHED = 111.9209 1-4 NB = 62.2147 1-4 EEL = 0.0000 VDWAALS = -42.4402 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9380 TIME(PS) = 9.380 TEMP(K) = 303.11 PRESS = 0.0 Etot = 448.2020 EKtot = 160.8226 EPtot = 287.3794 BOND = 57.2637 ANGLE = 99.5720 DIHED = 115.3984 1-4 NB = 57.3713 1-4 EEL = 0.0000 VDWAALS = -42.2259 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9390 TIME(PS) = 9.390 TEMP(K) = 291.26 PRESS = 0.0 Etot = 447.3632 EKtot = 154.5373 EPtot = 292.8259 BOND = 53.0629 ANGLE = 113.1934 DIHED = 109.8405 1-4 NB = 57.2009 1-4 EEL = 0.0000 VDWAALS = -40.4719 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 9.400 TEMP(K) = 297.16 PRESS = 0.0 Etot = 445.2362 EKtot = 157.6691 EPtot = 287.5672 BOND = 58.3961 ANGLE = 96.1478 DIHED = 117.5031 1-4 NB = 57.0420 1-4 EEL = 0.0000 VDWAALS = -41.5218 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9410 TIME(PS) = 9.410 TEMP(K) = 302.89 PRESS = 0.0 Etot = 444.4937 EKtot = 160.7081 EPtot = 283.7856 BOND = 57.8115 ANGLE = 92.0741 DIHED = 114.6937 1-4 NB = 56.4428 1-4 EEL = 0.0000 VDWAALS = -37.2364 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9420 TIME(PS) = 9.420 TEMP(K) = 312.27 PRESS = 0.0 Etot = 443.2809 EKtot = 165.6838 EPtot = 277.5970 BOND = 55.7362 ANGLE = 91.7937 DIHED = 113.1419 1-4 NB = 53.9397 1-4 EEL = 0.0000 VDWAALS = -37.0145 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9430 TIME(PS) = 9.430 TEMP(K) = 309.74 PRESS = 0.0 Etot = 446.7775 EKtot = 164.3416 EPtot = 282.4359 BOND = 61.1380 ANGLE = 96.4493 DIHED = 112.3108 1-4 NB = 53.7111 1-4 EEL = 0.0000 VDWAALS = -41.1733 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9440 TIME(PS) = 9.440 TEMP(K) = 297.13 PRESS = 0.0 Etot = 445.9006 EKtot = 157.6492 EPtot = 288.2514 BOND = 58.5745 ANGLE = 104.1689 DIHED = 108.3864 1-4 NB = 57.5902 1-4 EEL = 0.0000 VDWAALS = -40.4687 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9450 TIME(PS) = 9.450 TEMP(K) = 292.13 PRESS = 0.0 Etot = 443.7313 EKtot = 154.9972 EPtot = 288.7342 BOND = 54.8195 ANGLE = 107.5835 DIHED = 112.4061 1-4 NB = 57.4008 1-4 EEL = 0.0000 VDWAALS = -43.4757 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9460 TIME(PS) = 9.460 TEMP(K) = 282.77 PRESS = 0.0 Etot = 446.1648 EKtot = 150.0313 EPtot = 296.1335 BOND = 73.6670 ANGLE = 99.2134 DIHED = 109.3496 1-4 NB = 56.6849 1-4 EEL = 0.0000 VDWAALS = -42.7814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9470 TIME(PS) = 9.470 TEMP(K) = 295.72 PRESS = 0.0 Etot = 446.7712 EKtot = 156.9011 EPtot = 289.8701 BOND = 62.6312 ANGLE = 108.3455 DIHED = 110.2184 1-4 NB = 54.2511 1-4 EEL = 0.0000 VDWAALS = -45.5761 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9480 TIME(PS) = 9.480 TEMP(K) = 284.61 PRESS = 0.0 Etot = 446.3045 EKtot = 151.0071 EPtot = 295.2974 BOND = 65.5538 ANGLE = 106.7714 DIHED = 110.6999 1-4 NB = 55.7871 1-4 EEL = 0.0000 VDWAALS = -43.5147 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9490 TIME(PS) = 9.490 TEMP(K) = 288.75 PRESS = 0.0 Etot = 443.5762 EKtot = 153.2048 EPtot = 290.3714 BOND = 62.2975 ANGLE = 101.8477 DIHED = 115.1705 1-4 NB = 53.8964 1-4 EEL = 0.0000 VDWAALS = -42.8407 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 9.500 TEMP(K) = 327.49 PRESS = 0.0 Etot = 444.0803 EKtot = 173.7622 EPtot = 270.3182 BOND = 51.5110 ANGLE = 95.9726 DIHED = 113.5831 1-4 NB = 52.8031 1-4 EEL = 0.0000 VDWAALS = -43.5516 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9510 TIME(PS) = 9.510 TEMP(K) = 273.61 PRESS = 0.0 Etot = 446.8758 EKtot = 145.1739 EPtot = 301.7019 BOND = 69.8139 ANGLE = 108.7864 DIHED = 112.3560 1-4 NB = 52.6702 1-4 EEL = 0.0000 VDWAALS = -41.9246 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9520 TIME(PS) = 9.520 TEMP(K) = 274.07 PRESS = 0.0 Etot = 445.0064 EKtot = 145.4186 EPtot = 299.5878 BOND = 69.0975 ANGLE = 107.1087 DIHED = 111.9374 1-4 NB = 53.7910 1-4 EEL = 0.0000 VDWAALS = -42.3469 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9530 TIME(PS) = 9.530 TEMP(K) = 307.42 PRESS = 0.0 Etot = 441.8332 EKtot = 163.1113 EPtot = 278.7218 BOND = 59.2121 ANGLE = 99.5647 DIHED = 107.1711 1-4 NB = 55.2686 1-4 EEL = 0.0000 VDWAALS = -42.4947 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9540 TIME(PS) = 9.540 TEMP(K) = 311.47 PRESS = 0.0 Etot = 444.4201 EKtot = 165.2618 EPtot = 279.1583 BOND = 54.9345 ANGLE = 99.6497 DIHED = 109.9973 1-4 NB = 54.7125 1-4 EEL = 0.0000 VDWAALS = -40.1357 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9550 TIME(PS) = 9.550 TEMP(K) = 310.64 PRESS = 0.0 Etot = 446.8087 EKtot = 164.8174 EPtot = 281.9913 BOND = 67.4267 ANGLE = 92.8763 DIHED = 105.8223 1-4 NB = 54.1087 1-4 EEL = 0.0000 VDWAALS = -38.2427 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9560 TIME(PS) = 9.560 TEMP(K) = 306.13 PRESS = 0.0 Etot = 445.9090 EKtot = 162.4270 EPtot = 283.4820 BOND = 62.4980 ANGLE = 105.4986 DIHED = 108.2975 1-4 NB = 51.5370 1-4 EEL = 0.0000 VDWAALS = -44.3492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9570 TIME(PS) = 9.570 TEMP(K) = 292.20 PRESS = 0.0 Etot = 445.0010 EKtot = 155.0357 EPtot = 289.9653 BOND = 65.9765 ANGLE = 101.8641 DIHED = 105.2490 1-4 NB = 55.5052 1-4 EEL = 0.0000 VDWAALS = -38.6294 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9580 TIME(PS) = 9.580 TEMP(K) = 318.00 PRESS = 0.0 Etot = 443.8389 EKtot = 168.7224 EPtot = 275.1165 BOND = 56.5074 ANGLE = 102.6847 DIHED = 105.9797 1-4 NB = 54.4516 1-4 EEL = 0.0000 VDWAALS = -44.5068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9590 TIME(PS) = 9.590 TEMP(K) = 317.06 PRESS = 0.0 Etot = 446.1025 EKtot = 168.2231 EPtot = 277.8793 BOND = 70.1261 ANGLE = 89.8557 DIHED = 104.5779 1-4 NB = 54.5829 1-4 EEL = 0.0000 VDWAALS = -41.2632 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 9.600 TEMP(K) = 272.01 PRESS = 0.0 Etot = 446.1029 EKtot = 144.3256 EPtot = 301.7773 BOND = 67.0812 ANGLE = 105.4545 DIHED = 109.6914 1-4 NB = 58.1231 1-4 EEL = 0.0000 VDWAALS = -38.5729 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9610 TIME(PS) = 9.610 TEMP(K) = 303.11 PRESS = 0.0 Etot = 449.1061 EKtot = 160.8245 EPtot = 288.2817 BOND = 51.4596 ANGLE = 108.3412 DIHED = 107.8263 1-4 NB = 60.4995 1-4 EEL = 0.0000 VDWAALS = -39.8450 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9620 TIME(PS) = 9.620 TEMP(K) = 293.54 PRESS = 0.0 Etot = 448.0332 EKtot = 155.7454 EPtot = 292.2878 BOND = 47.8439 ANGLE = 108.9227 DIHED = 111.0690 1-4 NB = 60.7394 1-4 EEL = 0.0000 VDWAALS = -36.2872 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9630 TIME(PS) = 9.630 TEMP(K) = 283.72 PRESS = 0.0 Etot = 445.3026 EKtot = 150.5369 EPtot = 294.7656 BOND = 58.9920 ANGLE = 105.9820 DIHED = 112.6984 1-4 NB = 58.3164 1-4 EEL = 0.0000 VDWAALS = -41.2231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9640 TIME(PS) = 9.640 TEMP(K) = 313.23 PRESS = 0.0 Etot = 444.7767 EKtot = 166.1952 EPtot = 278.5814 BOND = 59.3468 ANGLE = 87.1872 DIHED = 109.9902 1-4 NB = 57.8342 1-4 EEL = 0.0000 VDWAALS = -35.7769 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9650 TIME(PS) = 9.650 TEMP(K) = 302.49 PRESS = 0.0 Etot = 446.5703 EKtot = 160.4963 EPtot = 286.0740 BOND = 63.8720 ANGLE = 96.1830 DIHED = 109.6328 1-4 NB = 58.4093 1-4 EEL = 0.0000 VDWAALS = -42.0230 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9660 TIME(PS) = 9.660 TEMP(K) = 304.72 PRESS = 0.0 Etot = 448.2915 EKtot = 161.6788 EPtot = 286.6127 BOND = 58.9634 ANGLE = 97.6315 DIHED = 107.8012 1-4 NB = 59.3417 1-4 EEL = 0.0000 VDWAALS = -37.1250 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9670 TIME(PS) = 9.670 TEMP(K) = 306.79 PRESS = 0.0 Etot = 449.5078 EKtot = 162.7765 EPtot = 286.7313 BOND = 58.6213 ANGLE = 102.1983 DIHED = 107.7041 1-4 NB = 59.6791 1-4 EEL = 0.0000 VDWAALS = -41.4714 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9680 TIME(PS) = 9.680 TEMP(K) = 283.98 PRESS = 0.0 Etot = 448.1414 EKtot = 150.6738 EPtot = 297.4676 BOND = 63.3730 ANGLE = 104.2018 DIHED = 110.4562 1-4 NB = 58.2063 1-4 EEL = 0.0000 VDWAALS = -38.7697 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9690 TIME(PS) = 9.690 TEMP(K) = 289.52 PRESS = 0.0 Etot = 446.2146 EKtot = 153.6127 EPtot = 292.6020 BOND = 74.7738 ANGLE = 97.7386 DIHED = 108.8968 1-4 NB = 53.3981 1-4 EEL = 0.0000 VDWAALS = -42.2053 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 9.700 TEMP(K) = 297.19 PRESS = 0.0 Etot = 443.4838 EKtot = 157.6834 EPtot = 285.8004 BOND = 65.5677 ANGLE = 98.7254 DIHED = 113.3357 1-4 NB = 53.3853 1-4 EEL = 0.0000 VDWAALS = -45.2136 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9710 TIME(PS) = 9.710 TEMP(K) = 279.92 PRESS = 0.0 Etot = 443.0972 EKtot = 148.5200 EPtot = 294.5772 BOND = 60.8704 ANGLE = 109.8640 DIHED = 112.1110 1-4 NB = 53.2650 1-4 EEL = 0.0000 VDWAALS = -41.5332 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9720 TIME(PS) = 9.720 TEMP(K) = 286.93 PRESS = 0.0 Etot = 439.3763 EKtot = 152.2388 EPtot = 287.1376 BOND = 66.4497 ANGLE = 98.0514 DIHED = 114.2532 1-4 NB = 52.7800 1-4 EEL = 0.0000 VDWAALS = -44.3967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9730 TIME(PS) = 9.730 TEMP(K) = 271.77 PRESS = 0.0 Etot = 438.7970 EKtot = 144.1944 EPtot = 294.6026 BOND = 69.5311 ANGLE = 101.7059 DIHED = 113.9346 1-4 NB = 52.8920 1-4 EEL = 0.0000 VDWAALS = -43.4610 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9740 TIME(PS) = 9.740 TEMP(K) = 292.80 PRESS = 0.0 Etot = 438.3752 EKtot = 155.3518 EPtot = 283.0234 BOND = 62.5983 ANGLE = 93.1770 DIHED = 113.5516 1-4 NB = 54.0013 1-4 EEL = 0.0000 VDWAALS = -40.3048 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9750 TIME(PS) = 9.750 TEMP(K) = 323.13 PRESS = 0.0 Etot = 440.7332 EKtot = 171.4470 EPtot = 269.2862 BOND = 50.9339 ANGLE = 90.1241 DIHED = 113.1094 1-4 NB = 56.2940 1-4 EEL = 0.0000 VDWAALS = -41.1752 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9760 TIME(PS) = 9.760 TEMP(K) = 301.62 PRESS = 0.0 Etot = 440.8215 EKtot = 160.0347 EPtot = 280.7868 BOND = 56.4399 ANGLE = 97.5285 DIHED = 110.1830 1-4 NB = 58.6510 1-4 EEL = 0.0000 VDWAALS = -42.0156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9770 TIME(PS) = 9.770 TEMP(K) = 306.43 PRESS = 0.0 Etot = 441.8236 EKtot = 162.5874 EPtot = 279.2363 BOND = 61.3120 ANGLE = 93.1335 DIHED = 112.3961 1-4 NB = 55.3401 1-4 EEL = 0.0000 VDWAALS = -42.9455 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9780 TIME(PS) = 9.780 TEMP(K) = 295.60 PRESS = 0.0 Etot = 440.4497 EKtot = 156.8375 EPtot = 283.6122 BOND = 64.4277 ANGLE = 102.0861 DIHED = 109.5784 1-4 NB = 52.7679 1-4 EEL = 0.0000 VDWAALS = -45.2478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9790 TIME(PS) = 9.790 TEMP(K) = 293.99 PRESS = 0.0 Etot = 440.5374 EKtot = 155.9849 EPtot = 284.5526 BOND = 61.6208 ANGLE = 96.6938 DIHED = 109.5917 1-4 NB = 55.7332 1-4 EEL = 0.0000 VDWAALS = -39.0869 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) = 299.96 PRESS = 0.0 Etot = 440.5284 EKtot = 159.1520 EPtot = 281.3764 BOND = 60.5164 ANGLE = 95.7799 DIHED = 109.4634 1-4 NB = 57.8783 1-4 EEL = 0.0000 VDWAALS = -42.2616 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9810 TIME(PS) = 9.810 TEMP(K) = 316.39 PRESS = 0.0 Etot = 443.2236 EKtot = 167.8687 EPtot = 275.3550 BOND = 46.4043 ANGLE = 92.1304 DIHED = 112.5857 1-4 NB = 58.9467 1-4 EEL = 0.0000 VDWAALS = -34.7120 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9820 TIME(PS) = 9.820 TEMP(K) = 306.97 PRESS = 0.0 Etot = 443.7816 EKtot = 162.8713 EPtot = 280.9103 BOND = 56.6080 ANGLE = 100.5565 DIHED = 111.9228 1-4 NB = 54.8577 1-4 EEL = 0.0000 VDWAALS = -43.0347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9830 TIME(PS) = 9.830 TEMP(K) = 278.81 PRESS = 0.0 Etot = 444.7148 EKtot = 147.9326 EPtot = 296.7821 BOND = 71.2765 ANGLE = 100.7937 DIHED = 115.6468 1-4 NB = 52.6286 1-4 EEL = 0.0000 VDWAALS = -43.5635 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9840 TIME(PS) = 9.840 TEMP(K) = 294.09 PRESS = 0.0 Etot = 446.0255 EKtot = 156.0401 EPtot = 289.9854 BOND = 60.0859 ANGLE = 107.9522 DIHED = 115.1211 1-4 NB = 52.7827 1-4 EEL = 0.0000 VDWAALS = -45.9566 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9850 TIME(PS) = 9.850 TEMP(K) = 297.71 PRESS = 0.0 Etot = 446.3672 EKtot = 157.9604 EPtot = 288.4069 BOND = 54.4561 ANGLE = 110.3513 DIHED = 111.1578 1-4 NB = 55.4865 1-4 EEL = 0.0000 VDWAALS = -43.0449 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9860 TIME(PS) = 9.860 TEMP(K) = 319.30 PRESS = 0.0 Etot = 450.7460 EKtot = 169.4159 EPtot = 281.3302 BOND = 57.4939 ANGLE = 97.5351 DIHED = 112.5225 1-4 NB = 54.5378 1-4 EEL = 0.0000 VDWAALS = -40.7591 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9870 TIME(PS) = 9.870 TEMP(K) = 306.31 PRESS = 0.0 Etot = 451.2771 EKtot = 162.5213 EPtot = 288.7558 BOND = 65.5119 ANGLE = 98.4410 DIHED = 113.4947 1-4 NB = 53.4422 1-4 EEL = 0.0000 VDWAALS = -42.1340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9880 TIME(PS) = 9.880 TEMP(K) = 296.73 PRESS = 0.0 Etot = 450.7854 EKtot = 157.4376 EPtot = 293.3478 BOND = 65.7825 ANGLE = 107.7855 DIHED = 109.6016 1-4 NB = 54.4130 1-4 EEL = 0.0000 VDWAALS = -44.2348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9890 TIME(PS) = 9.890 TEMP(K) = 304.41 PRESS = 0.0 Etot = 449.6874 EKtot = 161.5115 EPtot = 288.1759 BOND = 67.6615 ANGLE = 94.9044 DIHED = 109.9220 1-4 NB = 56.7983 1-4 EEL = 0.0000 VDWAALS = -41.1103 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 9.900 TEMP(K) = 298.69 PRESS = 0.0 Etot = 446.8148 EKtot = 158.4786 EPtot = 288.3361 BOND = 60.2849 ANGLE = 99.3387 DIHED = 112.9959 1-4 NB = 57.9397 1-4 EEL = 0.0000 VDWAALS = -42.2231 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9910 TIME(PS) = 9.910 TEMP(K) = 326.42 PRESS = 0.0 Etot = 446.0499 EKtot = 173.1904 EPtot = 272.8596 BOND = 56.6129 ANGLE = 80.1956 DIHED = 113.0221 1-4 NB = 60.3570 1-4 EEL = 0.0000 VDWAALS = -37.3281 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9920 TIME(PS) = 9.920 TEMP(K) = 295.26 PRESS = 0.0 Etot = 447.3340 EKtot = 156.6575 EPtot = 290.6765 BOND = 65.7962 ANGLE = 89.4218 DIHED = 112.8768 1-4 NB = 58.5376 1-4 EEL = 0.0000 VDWAALS = -35.9559 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9930 TIME(PS) = 9.930 TEMP(K) = 283.96 PRESS = 0.0 Etot = 446.3653 EKtot = 150.6624 EPtot = 295.7028 BOND = 65.1205 ANGLE = 99.8064 DIHED = 114.6200 1-4 NB = 55.8595 1-4 EEL = 0.0000 VDWAALS = -39.7036 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9940 TIME(PS) = 9.940 TEMP(K) = 293.80 PRESS = 0.0 Etot = 447.7162 EKtot = 155.8861 EPtot = 291.8301 BOND = 63.6961 ANGLE = 92.7788 DIHED = 110.6552 1-4 NB = 59.2460 1-4 EEL = 0.0000 VDWAALS = -34.5460 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9950 TIME(PS) = 9.950 TEMP(K) = 287.30 PRESS = 0.0 Etot = 450.1037 EKtot = 152.4343 EPtot = 297.6694 BOND = 58.5908 ANGLE = 110.0185 DIHED = 111.8788 1-4 NB = 57.0397 1-4 EEL = 0.0000 VDWAALS = -39.8584 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9960 TIME(PS) = 9.960 TEMP(K) = 286.12 PRESS = 0.0 Etot = 449.1246 EKtot = 151.8110 EPtot = 297.3136 BOND = 70.5324 ANGLE = 97.4473 DIHED = 111.2890 1-4 NB = 56.1292 1-4 EEL = 0.0000 VDWAALS = -38.0843 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9970 TIME(PS) = 9.970 TEMP(K) = 310.28 PRESS = 0.0 Etot = 449.5200 EKtot = 164.6306 EPtot = 284.8895 BOND = 60.8677 ANGLE = 95.5620 DIHED = 110.9095 1-4 NB = 57.3884 1-4 EEL = 0.0000 VDWAALS = -39.8381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9980 TIME(PS) = 9.980 TEMP(K) = 287.50 PRESS = 0.0 Etot = 446.9961 EKtot = 152.5394 EPtot = 294.4567 BOND = 59.9378 ANGLE = 100.6898 DIHED = 110.8408 1-4 NB = 61.1112 1-4 EEL = 0.0000 VDWAALS = -38.1229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9990 TIME(PS) = 9.990 TEMP(K) = 272.70 PRESS = 0.0 Etot = 445.4611 EKtot = 144.6908 EPtot = 300.7703 BOND = 65.6440 ANGLE = 104.1916 DIHED = 113.8643 1-4 NB = 57.7576 1-4 EEL = 0.0000 VDWAALS = -40.6871 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.9662 KE Rot = 0.6559 C.O.M. Vel = 0.040511 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = 445.4430 EKtot = 159.8131 EPtot = 285.6300 BOND = 72.7688 ANGLE = 90.6627 DIHED = 115.0312 1-4 NB = 52.0908 1-4 EEL = 0.0000 VDWAALS = -44.9235 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10010 TIME(PS) = 10.010 TEMP(K) = 311.61 PRESS = 0.0 Etot = 444.7231 EKtot = 165.3333 EPtot = 279.3898 BOND = 63.8645 ANGLE = 97.9446 DIHED = 111.0546 1-4 NB = 49.5684 1-4 EEL = 0.0000 VDWAALS = -43.0422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10020 TIME(PS) = 10.020 TEMP(K) = 304.49 PRESS = 0.0 Etot = 446.8103 EKtot = 161.5543 EPtot = 285.2560 BOND = 52.8608 ANGLE = 103.4302 DIHED = 115.4526 1-4 NB = 53.9190 1-4 EEL = 0.0000 VDWAALS = -40.4065 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10030 TIME(PS) = 10.030 TEMP(K) = 314.85 PRESS = 0.0 Etot = 446.3929 EKtot = 167.0545 EPtot = 279.3384 BOND = 57.0234 ANGLE = 92.7934 DIHED = 108.7350 1-4 NB = 57.0948 1-4 EEL = 0.0000 VDWAALS = -36.3081 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10040 TIME(PS) = 10.040 TEMP(K) = 267.07 PRESS = 0.0 Etot = 447.9128 EKtot = 141.7042 EPtot = 306.2086 BOND = 72.5701 ANGLE = 100.5593 DIHED = 112.9659 1-4 NB = 56.9361 1-4 EEL = 0.0000 VDWAALS = -36.8229 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10050 TIME(PS) = 10.050 TEMP(K) = 282.72 PRESS = 0.0 Etot = 447.4880 EKtot = 150.0073 EPtot = 297.4807 BOND = 75.8440 ANGLE = 92.4483 DIHED = 110.8315 1-4 NB = 54.6022 1-4 EEL = 0.0000 VDWAALS = -36.2453 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10060 TIME(PS) = 10.060 TEMP(K) = 317.85 PRESS = 0.0 Etot = 447.5098 EKtot = 168.6463 EPtot = 278.8635 BOND = 53.8588 ANGLE = 98.3338 DIHED = 110.9087 1-4 NB = 55.9251 1-4 EEL = 0.0000 VDWAALS = -40.1631 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10070 TIME(PS) = 10.070 TEMP(K) = 296.35 PRESS = 0.0 Etot = 444.8052 EKtot = 157.2367 EPtot = 287.5685 BOND = 57.1614 ANGLE = 102.4427 DIHED = 113.9791 1-4 NB = 56.5025 1-4 EEL = 0.0000 VDWAALS = -42.5173 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10080 TIME(PS) = 10.080 TEMP(K) = 282.47 PRESS = 0.0 Etot = 445.7544 EKtot = 149.8707 EPtot = 295.8837 BOND = 64.8092 ANGLE = 103.8678 DIHED = 116.4081 1-4 NB = 56.5661 1-4 EEL = 0.0000 VDWAALS = -45.7675 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10090 TIME(PS) = 10.090 TEMP(K) = 301.91 PRESS = 0.0 Etot = 444.1801 EKtot = 160.1885 EPtot = 283.9916 BOND = 63.0488 ANGLE = 96.0078 DIHED = 118.6045 1-4 NB = 52.2527 1-4 EEL = 0.0000 VDWAALS = -45.9222 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10100 TIME(PS) = 10.100 TEMP(K) = 312.66 PRESS = 0.0 Etot = 444.1283 EKtot = 165.8903 EPtot = 278.2380 BOND = 55.8234 ANGLE = 90.4778 DIHED = 115.8297 1-4 NB = 55.2139 1-4 EEL = 0.0000 VDWAALS = -39.1068 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10110 TIME(PS) = 10.110 TEMP(K) = 289.93 PRESS = 0.0 Etot = 440.9136 EKtot = 153.8317 EPtot = 287.0819 BOND = 58.9102 ANGLE = 91.2366 DIHED = 117.7774 1-4 NB = 58.4245 1-4 EEL = 0.0000 VDWAALS = -39.2667 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10120 TIME(PS) = 10.120 TEMP(K) = 283.48 PRESS = 0.0 Etot = 443.0444 EKtot = 150.4088 EPtot = 292.6355 BOND = 61.7720 ANGLE = 94.9587 DIHED = 116.3292 1-4 NB = 56.8884 1-4 EEL = 0.0000 VDWAALS = -37.3127 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10130 TIME(PS) = 10.130 TEMP(K) = 285.15 PRESS = 0.0 Etot = 444.1883 EKtot = 151.2938 EPtot = 292.8945 BOND = 69.0276 ANGLE = 91.1549 DIHED = 113.6742 1-4 NB = 52.7522 1-4 EEL = 0.0000 VDWAALS = -33.7145 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10140 TIME(PS) = 10.140 TEMP(K) = 304.78 PRESS = 0.0 Etot = 439.6405 EKtot = 161.7128 EPtot = 277.9276 BOND = 59.7594 ANGLE = 99.2962 DIHED = 112.4900 1-4 NB = 47.2843 1-4 EEL = 0.0000 VDWAALS = -40.9023 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10150 TIME(PS) = 10.150 TEMP(K) = 286.78 PRESS = 0.0 Etot = 439.3767 EKtot = 152.1583 EPtot = 287.2184 BOND = 67.4398 ANGLE = 95.6246 DIHED = 115.3268 1-4 NB = 50.9477 1-4 EEL = 0.0000 VDWAALS = -42.1205 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10160 TIME(PS) = 10.160 TEMP(K) = 277.84 PRESS = 0.0 Etot = 437.6073 EKtot = 147.4164 EPtot = 290.1909 BOND = 63.3048 ANGLE = 105.0050 DIHED = 115.3856 1-4 NB = 53.9639 1-4 EEL = 0.0000 VDWAALS = -47.4685 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10170 TIME(PS) = 10.170 TEMP(K) = 276.79 PRESS = 0.0 Etot = 437.5529 EKtot = 146.8578 EPtot = 290.6951 BOND = 54.8247 ANGLE = 112.4275 DIHED = 110.3144 1-4 NB = 55.5238 1-4 EEL = 0.0000 VDWAALS = -42.3954 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10180 TIME(PS) = 10.180 TEMP(K) = 297.36 PRESS = 0.0 Etot = 439.9578 EKtot = 157.7713 EPtot = 282.1865 BOND = 56.6407 ANGLE = 104.6715 DIHED = 110.7113 1-4 NB = 54.5739 1-4 EEL = 0.0000 VDWAALS = -44.4109 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10190 TIME(PS) = 10.190 TEMP(K) = 276.11 PRESS = 0.0 Etot = 444.3037 EKtot = 146.4981 EPtot = 297.8056 BOND = 73.7562 ANGLE = 103.2825 DIHED = 111.7515 1-4 NB = 54.2799 1-4 EEL = 0.0000 VDWAALS = -45.2645 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10200 TIME(PS) = 10.200 TEMP(K) = 308.54 PRESS = 0.0 Etot = 443.8693 EKtot = 163.7046 EPtot = 280.1647 BOND = 66.3376 ANGLE = 96.2621 DIHED = 109.7477 1-4 NB = 54.1641 1-4 EEL = 0.0000 VDWAALS = -46.3467 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10210 TIME(PS) = 10.210 TEMP(K) = 304.40 PRESS = 0.0 Etot = 445.2126 EKtot = 161.5075 EPtot = 283.7051 BOND = 60.1925 ANGLE = 99.6345 DIHED = 109.2295 1-4 NB = 56.4380 1-4 EEL = 0.0000 VDWAALS = -41.7894 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10220 TIME(PS) = 10.220 TEMP(K) = 288.93 PRESS = 0.0 Etot = 444.8252 EKtot = 153.2990 EPtot = 291.5262 BOND = 65.8619 ANGLE = 99.3192 DIHED = 111.2872 1-4 NB = 57.7163 1-4 EEL = 0.0000 VDWAALS = -42.6584 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10230 TIME(PS) = 10.230 TEMP(K) = 309.33 PRESS = 0.0 Etot = 443.4802 EKtot = 164.1252 EPtot = 279.3550 BOND = 69.2821 ANGLE = 85.8183 DIHED = 109.8771 1-4 NB = 54.8019 1-4 EEL = 0.0000 VDWAALS = -40.4244 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10240 TIME(PS) = 10.240 TEMP(K) = 305.40 PRESS = 0.0 Etot = 443.5159 EKtot = 162.0369 EPtot = 281.4790 BOND = 68.3361 ANGLE = 91.1415 DIHED = 109.3747 1-4 NB = 53.8054 1-4 EEL = 0.0000 VDWAALS = -41.1788 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10250 TIME(PS) = 10.250 TEMP(K) = 317.22 PRESS = 0.0 Etot = 441.9192 EKtot = 168.3111 EPtot = 273.6081 BOND = 61.9579 ANGLE = 84.6120 DIHED = 105.3391 1-4 NB = 58.1868 1-4 EEL = 0.0000 VDWAALS = -36.4878 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10260 TIME(PS) = 10.260 TEMP(K) = 295.28 PRESS = 0.0 Etot = 441.4199 EKtot = 156.6715 EPtot = 284.7484 BOND = 61.5403 ANGLE = 92.7325 DIHED = 111.7513 1-4 NB = 58.9918 1-4 EEL = 0.0000 VDWAALS = -40.2676 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10270 TIME(PS) = 10.270 TEMP(K) = 300.22 PRESS = 0.0 Etot = 444.3179 EKtot = 159.2882 EPtot = 285.0297 BOND = 57.7582 ANGLE = 95.3170 DIHED = 111.0200 1-4 NB = 61.2117 1-4 EEL = 0.0000 VDWAALS = -40.2771 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10280 TIME(PS) = 10.280 TEMP(K) = 291.36 PRESS = 0.0 Etot = 442.4702 EKtot = 154.5878 EPtot = 287.8824 BOND = 56.4796 ANGLE = 104.3549 DIHED = 107.4451 1-4 NB = 59.7953 1-4 EEL = 0.0000 VDWAALS = -40.1926 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10290 TIME(PS) = 10.290 TEMP(K) = 296.77 PRESS = 0.0 Etot = 440.4978 EKtot = 157.4588 EPtot = 283.0390 BOND = 58.8249 ANGLE = 103.5021 DIHED = 109.6080 1-4 NB = 55.5541 1-4 EEL = 0.0000 VDWAALS = -44.4501 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10300 TIME(PS) = 10.300 TEMP(K) = 309.39 PRESS = 0.0 Etot = 439.8638 EKtot = 164.1583 EPtot = 275.7056 BOND = 59.8880 ANGLE = 100.3235 DIHED = 107.5824 1-4 NB = 51.8039 1-4 EEL = 0.0000 VDWAALS = -43.8923 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10310 TIME(PS) = 10.310 TEMP(K) = 285.21 PRESS = 0.0 Etot = 439.9162 EKtot = 151.3254 EPtot = 288.5908 BOND = 63.2319 ANGLE = 109.9274 DIHED = 107.9132 1-4 NB = 54.4797 1-4 EEL = 0.0000 VDWAALS = -46.9614 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10320 TIME(PS) = 10.320 TEMP(K) = 289.26 PRESS = 0.0 Etot = 441.8725 EKtot = 153.4767 EPtot = 288.3958 BOND = 63.3193 ANGLE = 103.5640 DIHED = 108.4378 1-4 NB = 55.1659 1-4 EEL = 0.0000 VDWAALS = -42.0913 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10330 TIME(PS) = 10.330 TEMP(K) = 299.02 PRESS = 0.0 Etot = 439.9791 EKtot = 158.6530 EPtot = 281.3261 BOND = 66.9124 ANGLE = 97.6245 DIHED = 110.1580 1-4 NB = 53.5262 1-4 EEL = 0.0000 VDWAALS = -46.8950 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10340 TIME(PS) = 10.340 TEMP(K) = 302.17 PRESS = 0.0 Etot = 439.0220 EKtot = 160.3270 EPtot = 278.6951 BOND = 64.6708 ANGLE = 96.2031 DIHED = 105.9720 1-4 NB = 53.5005 1-4 EEL = 0.0000 VDWAALS = -41.6513 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10350 TIME(PS) = 10.350 TEMP(K) = 291.75 PRESS = 0.0 Etot = 437.8544 EKtot = 154.7944 EPtot = 283.0600 BOND = 63.1223 ANGLE = 94.8748 DIHED = 108.8784 1-4 NB = 56.1992 1-4 EEL = 0.0000 VDWAALS = -40.0146 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10360 TIME(PS) = 10.360 TEMP(K) = 273.46 PRESS = 0.0 Etot = 439.7587 EKtot = 145.0912 EPtot = 294.6675 BOND = 60.6232 ANGLE = 103.7293 DIHED = 108.5654 1-4 NB = 57.9823 1-4 EEL = 0.0000 VDWAALS = -36.2328 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10370 TIME(PS) = 10.370 TEMP(K) = 281.12 PRESS = 0.0 Etot = 438.4534 EKtot = 149.1562 EPtot = 289.2972 BOND = 70.8119 ANGLE = 106.4399 DIHED = 105.6119 1-4 NB = 51.2890 1-4 EEL = 0.0000 VDWAALS = -44.8556 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10380 TIME(PS) = 10.380 TEMP(K) = 270.21 PRESS = 0.0 Etot = 435.2293 EKtot = 143.3669 EPtot = 291.8624 BOND = 81.4782 ANGLE = 101.4687 DIHED = 106.9173 1-4 NB = 47.6120 1-4 EEL = 0.0000 VDWAALS = -45.6138 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10390 TIME(PS) = 10.390 TEMP(K) = 285.04 PRESS = 0.0 Etot = 434.0301 EKtot = 151.2359 EPtot = 282.7942 BOND = 63.5310 ANGLE = 110.0974 DIHED = 106.9190 1-4 NB = 49.1282 1-4 EEL = 0.0000 VDWAALS = -46.8814 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10400 TIME(PS) = 10.400 TEMP(K) = 297.85 PRESS = 0.0 Etot = 436.7811 EKtot = 158.0312 EPtot = 278.7499 BOND = 62.8298 ANGLE = 99.1264 DIHED = 107.0032 1-4 NB = 53.4776 1-4 EEL = 0.0000 VDWAALS = -43.6872 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10410 TIME(PS) = 10.410 TEMP(K) = 283.38 PRESS = 0.0 Etot = 438.8757 EKtot = 150.3572 EPtot = 288.5184 BOND = 66.7461 ANGLE = 104.7632 DIHED = 107.4664 1-4 NB = 55.0911 1-4 EEL = 0.0000 VDWAALS = -45.5483 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10420 TIME(PS) = 10.420 TEMP(K) = 286.05 PRESS = 0.0 Etot = 441.0878 EKtot = 151.7714 EPtot = 289.3164 BOND = 65.6602 ANGLE = 102.9528 DIHED = 103.9776 1-4 NB = 58.8325 1-4 EEL = 0.0000 VDWAALS = -42.1066 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10430 TIME(PS) = 10.430 TEMP(K) = 295.59 PRESS = 0.0 Etot = 441.9068 EKtot = 156.8330 EPtot = 285.0738 BOND = 63.3159 ANGLE = 102.4903 DIHED = 107.4542 1-4 NB = 58.1564 1-4 EEL = 0.0000 VDWAALS = -46.3431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10440 TIME(PS) = 10.440 TEMP(K) = 299.89 PRESS = 0.0 Etot = 442.2056 EKtot = 159.1137 EPtot = 283.0919 BOND = 57.9114 ANGLE = 95.2227 DIHED = 109.2674 1-4 NB = 59.7058 1-4 EEL = 0.0000 VDWAALS = -39.0154 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10450 TIME(PS) = 10.450 TEMP(K) = 290.98 PRESS = 0.0 Etot = 443.9892 EKtot = 154.3880 EPtot = 289.6012 BOND = 63.3687 ANGLE = 108.9782 DIHED = 107.2724 1-4 NB = 55.1066 1-4 EEL = 0.0000 VDWAALS = -45.1246 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10460 TIME(PS) = 10.460 TEMP(K) = 293.25 PRESS = 0.0 Etot = 446.3623 EKtot = 155.5931 EPtot = 290.7692 BOND = 71.8915 ANGLE = 92.0905 DIHED = 110.4001 1-4 NB = 55.8027 1-4 EEL = 0.0000 VDWAALS = -39.4157 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10470 TIME(PS) = 10.470 TEMP(K) = 286.29 PRESS = 0.0 Etot = 443.7272 EKtot = 151.9020 EPtot = 291.8252 BOND = 61.1173 ANGLE = 98.5530 DIHED = 117.4982 1-4 NB = 57.0315 1-4 EEL = 0.0000 VDWAALS = -42.3748 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10480 TIME(PS) = 10.480 TEMP(K) = 304.41 PRESS = 0.0 Etot = 445.6820 EKtot = 161.5147 EPtot = 284.1673 BOND = 57.5650 ANGLE = 95.7673 DIHED = 116.8909 1-4 NB = 55.6162 1-4 EEL = 0.0000 VDWAALS = -41.6720 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10490 TIME(PS) = 10.490 TEMP(K) = 292.43 PRESS = 0.0 Etot = 445.6722 EKtot = 155.1552 EPtot = 290.5170 BOND = 67.1099 ANGLE = 102.7158 DIHED = 112.3022 1-4 NB = 53.8370 1-4 EEL = 0.0000 VDWAALS = -45.4480 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 10.500 TEMP(K) = 289.09 PRESS = 0.0 Etot = 445.2679 EKtot = 153.3863 EPtot = 291.8816 BOND = 71.3705 ANGLE = 99.9784 DIHED = 112.3866 1-4 NB = 53.2362 1-4 EEL = 0.0000 VDWAALS = -45.0901 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10510 TIME(PS) = 10.510 TEMP(K) = 314.90 PRESS = 0.0 Etot = 447.7112 EKtot = 167.0781 EPtot = 280.6332 BOND = 62.4545 ANGLE = 100.4574 DIHED = 110.2622 1-4 NB = 53.4442 1-4 EEL = 0.0000 VDWAALS = -45.9851 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10520 TIME(PS) = 10.520 TEMP(K) = 297.07 PRESS = 0.0 Etot = 445.3202 EKtot = 157.6209 EPtot = 287.6993 BOND = 70.6118 ANGLE = 92.1310 DIHED = 113.6151 1-4 NB = 54.1915 1-4 EEL = 0.0000 VDWAALS = -42.8501 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10530 TIME(PS) = 10.530 TEMP(K) = 304.00 PRESS = 0.0 Etot = 444.7590 EKtot = 161.2981 EPtot = 283.4610 BOND = 70.9093 ANGLE = 94.2555 DIHED = 112.7507 1-4 NB = 53.1692 1-4 EEL = 0.0000 VDWAALS = -47.6237 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10540 TIME(PS) = 10.540 TEMP(K) = 290.57 PRESS = 0.0 Etot = 443.2224 EKtot = 154.1715 EPtot = 289.0509 BOND = 68.4891 ANGLE = 92.0445 DIHED = 111.5391 1-4 NB = 56.8564 1-4 EEL = 0.0000 VDWAALS = -39.8782 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10550 TIME(PS) = 10.550 TEMP(K) = 289.58 PRESS = 0.0 Etot = 443.7488 EKtot = 153.6477 EPtot = 290.1011 BOND = 55.7409 ANGLE = 113.0403 DIHED = 111.6008 1-4 NB = 55.9761 1-4 EEL = 0.0000 VDWAALS = -46.2570 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10560 TIME(PS) = 10.560 TEMP(K) = 304.23 PRESS = 0.0 Etot = 442.6080 EKtot = 161.4179 EPtot = 281.1902 BOND = 67.2534 ANGLE = 98.3631 DIHED = 108.7349 1-4 NB = 54.7567 1-4 EEL = 0.0000 VDWAALS = -47.9178 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10570 TIME(PS) = 10.570 TEMP(K) = 277.91 PRESS = 0.0 Etot = 438.4084 EKtot = 147.4543 EPtot = 290.9542 BOND = 74.2492 ANGLE = 94.7221 DIHED = 114.1931 1-4 NB = 54.3216 1-4 EEL = 0.0000 VDWAALS = -46.5318 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10580 TIME(PS) = 10.580 TEMP(K) = 280.35 PRESS = 0.0 Etot = 437.3923 EKtot = 148.7506 EPtot = 288.6417 BOND = 63.3492 ANGLE = 106.4663 DIHED = 112.4918 1-4 NB = 57.0043 1-4 EEL = 0.0000 VDWAALS = -50.6699 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10590 TIME(PS) = 10.590 TEMP(K) = 295.11 PRESS = 0.0 Etot = 437.7947 EKtot = 156.5781 EPtot = 281.2166 BOND = 54.2225 ANGLE = 101.5421 DIHED = 109.3806 1-4 NB = 58.7058 1-4 EEL = 0.0000 VDWAALS = -42.6344 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10600 TIME(PS) = 10.600 TEMP(K) = 284.49 PRESS = 0.0 Etot = 438.1441 EKtot = 150.9460 EPtot = 287.1982 BOND = 64.4532 ANGLE = 100.8278 DIHED = 115.5342 1-4 NB = 52.0679 1-4 EEL = 0.0000 VDWAALS = -45.6849 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10610 TIME(PS) = 10.610 TEMP(K) = 299.94 PRESS = 0.0 Etot = 438.1159 EKtot = 159.1398 EPtot = 278.9762 BOND = 64.7381 ANGLE = 85.0704 DIHED = 116.5460 1-4 NB = 56.0496 1-4 EEL = 0.0000 VDWAALS = -43.4279 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10620 TIME(PS) = 10.620 TEMP(K) = 278.74 PRESS = 0.0 Etot = 438.8019 EKtot = 147.8919 EPtot = 290.9100 BOND = 57.0481 ANGLE = 102.6427 DIHED = 113.3519 1-4 NB = 57.5089 1-4 EEL = 0.0000 VDWAALS = -39.6415 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10630 TIME(PS) = 10.630 TEMP(K) = 287.54 PRESS = 0.0 Etot = 440.4090 EKtot = 152.5621 EPtot = 287.8469 BOND = 55.3478 ANGLE = 105.9808 DIHED = 111.1978 1-4 NB = 58.3387 1-4 EEL = 0.0000 VDWAALS = -43.0181 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10640 TIME(PS) = 10.640 TEMP(K) = 298.88 PRESS = 0.0 Etot = 441.2501 EKtot = 158.5775 EPtot = 282.6725 BOND = 64.6306 ANGLE = 95.8518 DIHED = 110.9474 1-4 NB = 53.9614 1-4 EEL = 0.0000 VDWAALS = -42.7187 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10650 TIME(PS) = 10.650 TEMP(K) = 315.39 PRESS = 0.0 Etot = 442.9101 EKtot = 167.3413 EPtot = 275.5688 BOND = 61.5359 ANGLE = 96.8138 DIHED = 111.5076 1-4 NB = 51.1102 1-4 EEL = 0.0000 VDWAALS = -45.3987 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10660 TIME(PS) = 10.660 TEMP(K) = 296.21 PRESS = 0.0 Etot = 443.3243 EKtot = 157.1618 EPtot = 286.1624 BOND = 68.2487 ANGLE = 97.5107 DIHED = 111.2931 1-4 NB = 53.4734 1-4 EEL = 0.0000 VDWAALS = -44.3634 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10670 TIME(PS) = 10.670 TEMP(K) = 283.62 PRESS = 0.0 Etot = 444.6817 EKtot = 150.4807 EPtot = 294.2009 BOND = 64.5911 ANGLE = 108.0071 DIHED = 113.2360 1-4 NB = 53.9230 1-4 EEL = 0.0000 VDWAALS = -45.5563 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10680 TIME(PS) = 10.680 TEMP(K) = 283.85 PRESS = 0.0 Etot = 445.4406 EKtot = 150.6030 EPtot = 294.8377 BOND = 76.5535 ANGLE = 90.0973 DIHED = 113.7276 1-4 NB = 55.4270 1-4 EEL = 0.0000 VDWAALS = -40.9677 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10690 TIME(PS) = 10.690 TEMP(K) = 313.71 PRESS = 0.0 Etot = 443.6751 EKtot = 166.4501 EPtot = 277.2251 BOND = 61.2097 ANGLE = 94.2345 DIHED = 112.0551 1-4 NB = 55.4561 1-4 EEL = 0.0000 VDWAALS = -45.7304 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10700 TIME(PS) = 10.700 TEMP(K) = 291.91 PRESS = 0.0 Etot = 443.0231 EKtot = 154.8823 EPtot = 288.1408 BOND = 59.8046 ANGLE = 101.6160 DIHED = 110.7896 1-4 NB = 55.5277 1-4 EEL = 0.0000 VDWAALS = -39.5971 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10710 TIME(PS) = 10.710 TEMP(K) = 274.41 PRESS = 0.0 Etot = 444.0198 EKtot = 145.5988 EPtot = 298.4210 BOND = 68.6707 ANGLE = 110.8620 DIHED = 112.8281 1-4 NB = 53.5004 1-4 EEL = 0.0000 VDWAALS = -47.4403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10720 TIME(PS) = 10.720 TEMP(K) = 267.20 PRESS = 0.0 Etot = 442.0051 EKtot = 141.7706 EPtot = 300.2345 BOND = 75.5575 ANGLE = 102.4966 DIHED = 110.6726 1-4 NB = 55.1150 1-4 EEL = 0.0000 VDWAALS = -43.6073 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10730 TIME(PS) = 10.730 TEMP(K) = 300.64 PRESS = 0.0 Etot = 439.2050 EKtot = 159.5115 EPtot = 279.6935 BOND = 60.9052 ANGLE = 94.0716 DIHED = 113.9176 1-4 NB = 55.9900 1-4 EEL = 0.0000 VDWAALS = -45.1910 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10740 TIME(PS) = 10.740 TEMP(K) = 322.48 PRESS = 0.0 Etot = 441.1354 EKtot = 171.1005 EPtot = 270.0348 BOND = 49.2775 ANGLE = 88.7758 DIHED = 112.6901 1-4 NB = 60.6454 1-4 EEL = 0.0000 VDWAALS = -41.3539 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10750 TIME(PS) = 10.750 TEMP(K) = 302.54 PRESS = 0.0 Etot = 440.0895 EKtot = 160.5191 EPtot = 279.5704 BOND = 61.1100 ANGLE = 87.0071 DIHED = 115.7380 1-4 NB = 57.2498 1-4 EEL = 0.0000 VDWAALS = -41.5345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10760 TIME(PS) = 10.760 TEMP(K) = 294.26 PRESS = 0.0 Etot = 441.2020 EKtot = 156.1272 EPtot = 285.0748 BOND = 70.1772 ANGLE = 96.5313 DIHED = 113.9242 1-4 NB = 51.3024 1-4 EEL = 0.0000 VDWAALS = -46.8602 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10770 TIME(PS) = 10.770 TEMP(K) = 298.00 PRESS = 0.0 Etot = 445.4242 EKtot = 158.1109 EPtot = 287.3133 BOND = 74.9990 ANGLE = 91.4563 DIHED = 110.4569 1-4 NB = 53.2249 1-4 EEL = 0.0000 VDWAALS = -42.8238 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10780 TIME(PS) = 10.780 TEMP(K) = 304.60 PRESS = 0.0 Etot = 444.0442 EKtot = 161.6174 EPtot = 282.4269 BOND = 62.0554 ANGLE = 100.2397 DIHED = 110.9548 1-4 NB = 56.4391 1-4 EEL = 0.0000 VDWAALS = -47.2621 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10790 TIME(PS) = 10.790 TEMP(K) = 297.33 PRESS = 0.0 Etot = 445.7503 EKtot = 157.7579 EPtot = 287.9924 BOND = 59.4020 ANGLE = 99.4746 DIHED = 118.7758 1-4 NB = 54.5955 1-4 EEL = 0.0000 VDWAALS = -44.2556 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10800 TIME(PS) = 10.800 TEMP(K) = 296.17 PRESS = 0.0 Etot = 442.4891 EKtot = 157.1436 EPtot = 285.3454 BOND = 65.3696 ANGLE = 103.0267 DIHED = 113.3240 1-4 NB = 48.8600 1-4 EEL = 0.0000 VDWAALS = -45.2348 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10810 TIME(PS) = 10.810 TEMP(K) = 276.78 PRESS = 0.0 Etot = 440.0417 EKtot = 146.8540 EPtot = 293.1876 BOND = 69.7024 ANGLE = 105.0698 DIHED = 111.6544 1-4 NB = 50.1633 1-4 EEL = 0.0000 VDWAALS = -43.4022 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10820 TIME(PS) = 10.820 TEMP(K) = 287.99 PRESS = 0.0 Etot = 440.9537 EKtot = 152.8010 EPtot = 288.1528 BOND = 63.2139 ANGLE = 98.5126 DIHED = 115.4501 1-4 NB = 54.6802 1-4 EEL = 0.0000 VDWAALS = -43.7040 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10830 TIME(PS) = 10.830 TEMP(K) = 292.38 PRESS = 0.0 Etot = 441.6998 EKtot = 155.1332 EPtot = 286.5666 BOND = 60.2162 ANGLE = 95.2038 DIHED = 116.0740 1-4 NB = 56.9334 1-4 EEL = 0.0000 VDWAALS = -41.8608 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10840 TIME(PS) = 10.840 TEMP(K) = 290.27 PRESS = 0.0 Etot = 442.8682 EKtot = 154.0110 EPtot = 288.8572 BOND = 63.9917 ANGLE = 94.3295 DIHED = 113.5727 1-4 NB = 58.3188 1-4 EEL = 0.0000 VDWAALS = -41.3555 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10850 TIME(PS) = 10.850 TEMP(K) = 282.83 PRESS = 0.0 Etot = 441.5741 EKtot = 150.0617 EPtot = 291.5124 BOND = 70.8436 ANGLE = 90.7702 DIHED = 115.6918 1-4 NB = 56.9157 1-4 EEL = 0.0000 VDWAALS = -42.7089 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10860 TIME(PS) = 10.860 TEMP(K) = 283.49 PRESS = 0.0 Etot = 442.3008 EKtot = 150.4121 EPtot = 291.8887 BOND = 79.1203 ANGLE = 87.4817 DIHED = 112.6680 1-4 NB = 54.8791 1-4 EEL = 0.0000 VDWAALS = -42.2604 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10870 TIME(PS) = 10.870 TEMP(K) = 306.95 PRESS = 0.0 Etot = 442.0269 EKtot = 162.8602 EPtot = 279.1666 BOND = 65.6132 ANGLE = 92.6128 DIHED = 110.6334 1-4 NB = 56.0204 1-4 EEL = 0.0000 VDWAALS = -45.7133 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10880 TIME(PS) = 10.880 TEMP(K) = 320.43 PRESS = 0.0 Etot = 442.3984 EKtot = 170.0119 EPtot = 272.3865 BOND = 58.0654 ANGLE = 89.6049 DIHED = 106.0161 1-4 NB = 58.9958 1-4 EEL = 0.0000 VDWAALS = -40.2956 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10890 TIME(PS) = 10.890 TEMP(K) = 304.67 PRESS = 0.0 Etot = 445.0839 EKtot = 161.6536 EPtot = 283.4302 BOND = 57.6543 ANGLE = 99.7153 DIHED = 111.0758 1-4 NB = 57.5830 1-4 EEL = 0.0000 VDWAALS = -42.5983 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10900 TIME(PS) = 10.900 TEMP(K) = 288.66 PRESS = 0.0 Etot = 446.9490 EKtot = 153.1577 EPtot = 293.7913 BOND = 69.3188 ANGLE = 91.0820 DIHED = 115.0349 1-4 NB = 57.4677 1-4 EEL = 0.0000 VDWAALS = -39.1121 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10910 TIME(PS) = 10.910 TEMP(K) = 305.02 PRESS = 0.0 Etot = 449.0288 EKtot = 161.8375 EPtot = 287.1913 BOND = 64.3453 ANGLE = 100.2368 DIHED = 108.9933 1-4 NB = 54.8966 1-4 EEL = 0.0000 VDWAALS = -41.2807 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10920 TIME(PS) = 10.920 TEMP(K) = 300.81 PRESS = 0.0 Etot = 448.8370 EKtot = 159.6028 EPtot = 289.2342 BOND = 66.9290 ANGLE = 91.1612 DIHED = 113.2234 1-4 NB = 58.4800 1-4 EEL = 0.0000 VDWAALS = -40.5595 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10930 TIME(PS) = 10.930 TEMP(K) = 295.41 PRESS = 0.0 Etot = 450.7237 EKtot = 156.7392 EPtot = 293.9846 BOND = 56.9033 ANGLE = 102.8627 DIHED = 110.7218 1-4 NB = 62.2023 1-4 EEL = 0.0000 VDWAALS = -38.7055 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10940 TIME(PS) = 10.940 TEMP(K) = 295.38 PRESS = 0.0 Etot = 452.1679 EKtot = 156.7209 EPtot = 295.4470 BOND = 65.6227 ANGLE = 107.4984 DIHED = 107.1361 1-4 NB = 59.8246 1-4 EEL = 0.0000 VDWAALS = -44.6347 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10950 TIME(PS) = 10.950 TEMP(K) = 311.21 PRESS = 0.0 Etot = 455.5562 EKtot = 165.1227 EPtot = 290.4336 BOND = 68.7403 ANGLE = 98.3668 DIHED = 110.4281 1-4 NB = 55.4585 1-4 EEL = 0.0000 VDWAALS = -42.5601 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10960 TIME(PS) = 10.960 TEMP(K) = 310.58 PRESS = 0.0 Etot = 455.4425 EKtot = 164.7884 EPtot = 290.6541 BOND = 71.9481 ANGLE = 95.9547 DIHED = 109.9246 1-4 NB = 53.9641 1-4 EEL = 0.0000 VDWAALS = -41.1373 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10970 TIME(PS) = 10.970 TEMP(K) = 324.28 PRESS = 0.0 Etot = 452.3926 EKtot = 172.0543 EPtot = 280.3383 BOND = 67.7483 ANGLE = 94.8215 DIHED = 108.5110 1-4 NB = 54.2444 1-4 EEL = 0.0000 VDWAALS = -44.9869 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10980 TIME(PS) = 10.980 TEMP(K) = 309.25 PRESS = 0.0 Etot = 451.0398 EKtot = 164.0805 EPtot = 286.9593 BOND = 74.6199 ANGLE = 94.6361 DIHED = 109.2539 1-4 NB = 53.5971 1-4 EEL = 0.0000 VDWAALS = -45.1476 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10990 TIME(PS) = 10.990 TEMP(K) = 291.78 PRESS = 0.0 Etot = 452.6112 EKtot = 154.8114 EPtot = 297.7997 BOND = 70.7420 ANGLE = 99.3110 DIHED = 110.3023 1-4 NB = 59.0186 1-4 EEL = 0.0000 VDWAALS = -41.5741 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4962 KE Rot = 0.1376 C.O.M. Vel = 0.029031 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 11000 TIME(PS) = 11.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = 452.6090 EKtot = 159.7711 EPtot = 292.8379 BOND = 69.1987 ANGLE = 103.6905 DIHED = 107.5499 1-4 NB = 54.9159 1-4 EEL = 0.0000 VDWAALS = -42.5170 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11010 TIME(PS) = 11.010 TEMP(K) = 318.38 PRESS = 0.0 Etot = 448.1764 EKtot = 168.9263 EPtot = 279.2501 BOND = 63.4304 ANGLE = 90.0586 DIHED = 108.9243 1-4 NB = 56.6006 1-4 EEL = 0.0000 VDWAALS = -39.7638 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11020 TIME(PS) = 11.020 TEMP(K) = 307.33 PRESS = 0.0 Etot = 449.1389 EKtot = 163.0614 EPtot = 286.0775 BOND = 60.3130 ANGLE = 109.2899 DIHED = 107.4736 1-4 NB = 53.4432 1-4 EEL = 0.0000 VDWAALS = -44.4422 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11030 TIME(PS) = 11.030 TEMP(K) = 311.39 PRESS = 0.0 Etot = 450.0202 EKtot = 165.2163 EPtot = 284.8039 BOND = 64.0676 ANGLE = 96.1841 DIHED = 108.0927 1-4 NB = 52.6497 1-4 EEL = 0.0000 VDWAALS = -36.1901 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11040 TIME(PS) = 11.040 TEMP(K) = 306.42 PRESS = 0.0 Etot = 449.6413 EKtot = 162.5804 EPtot = 287.0609 BOND = 64.3040 ANGLE = 103.8896 DIHED = 106.7975 1-4 NB = 54.0237 1-4 EEL = 0.0000 VDWAALS = -41.9538 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11050 TIME(PS) = 11.050 TEMP(K) = 288.17 PRESS = 0.0 Etot = 446.7588 EKtot = 152.8972 EPtot = 293.8616 BOND = 68.9367 ANGLE = 102.1320 DIHED = 107.2629 1-4 NB = 57.0186 1-4 EEL = 0.0000 VDWAALS = -41.4886 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11060 TIME(PS) = 11.060 TEMP(K) = 300.37 PRESS = 0.0 Etot = 446.1876 EKtot = 159.3724 EPtot = 286.8152 BOND = 63.0968 ANGLE = 96.6008 DIHED = 111.5629 1-4 NB = 54.9667 1-4 EEL = 0.0000 VDWAALS = -39.4120 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11070 TIME(PS) = 11.070 TEMP(K) = 300.37 PRESS = 0.0 Etot = 444.1205 EKtot = 159.3705 EPtot = 284.7500 BOND = 57.4579 ANGLE = 105.8848 DIHED = 108.4323 1-4 NB = 55.5510 1-4 EEL = 0.0000 VDWAALS = -42.5759 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11080 TIME(PS) = 11.080 TEMP(K) = 292.45 PRESS = 0.0 Etot = 439.7242 EKtot = 155.1692 EPtot = 284.5550 BOND = 60.8003 ANGLE = 100.2426 DIHED = 111.7394 1-4 NB = 53.7990 1-4 EEL = 0.0000 VDWAALS = -42.0263 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11090 TIME(PS) = 11.090 TEMP(K) = 297.58 PRESS = 0.0 Etot = 436.9988 EKtot = 157.8878 EPtot = 279.1110 BOND = 67.2307 ANGLE = 91.5121 DIHED = 108.7014 1-4 NB = 52.9277 1-4 EEL = 0.0000 VDWAALS = -41.2609 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11100 TIME(PS) = 11.100 TEMP(K) = 282.43 PRESS = 0.0 Etot = 436.1523 EKtot = 149.8538 EPtot = 286.2985 BOND = 71.5487 ANGLE = 91.8772 DIHED = 111.4310 1-4 NB = 55.1416 1-4 EEL = 0.0000 VDWAALS = -43.7000 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11110 TIME(PS) = 11.110 TEMP(K) = 314.87 PRESS = 0.0 Etot = 436.8388 EKtot = 167.0636 EPtot = 269.7752 BOND = 51.6836 ANGLE = 90.8301 DIHED = 111.3166 1-4 NB = 56.5237 1-4 EEL = 0.0000 VDWAALS = -40.5788 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11120 TIME(PS) = 11.120 TEMP(K) = 292.99 PRESS = 0.0 Etot = 439.8463 EKtot = 155.4538 EPtot = 284.3925 BOND = 57.5854 ANGLE = 102.2523 DIHED = 109.9970 1-4 NB = 54.5955 1-4 EEL = 0.0000 VDWAALS = -40.0376 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11130 TIME(PS) = 11.130 TEMP(K) = 281.51 PRESS = 0.0 Etot = 437.4652 EKtot = 149.3640 EPtot = 288.1012 BOND = 64.4471 ANGLE = 95.9236 DIHED = 110.6061 1-4 NB = 55.5860 1-4 EEL = 0.0000 VDWAALS = -38.4617 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11140 TIME(PS) = 11.140 TEMP(K) = 299.60 PRESS = 0.0 Etot = 436.4559 EKtot = 158.9617 EPtot = 277.4942 BOND = 71.3773 ANGLE = 84.8317 DIHED = 107.9741 1-4 NB = 55.1439 1-4 EEL = 0.0000 VDWAALS = -41.8327 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11150 TIME(PS) = 11.150 TEMP(K) = 286.69 PRESS = 0.0 Etot = 434.2176 EKtot = 152.1125 EPtot = 282.1051 BOND = 63.1859 ANGLE = 93.6629 DIHED = 109.0663 1-4 NB = 57.4296 1-4 EEL = 0.0000 VDWAALS = -41.2396 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11160 TIME(PS) = 11.160 TEMP(K) = 275.85 PRESS = 0.0 Etot = 436.4774 EKtot = 146.3628 EPtot = 290.1146 BOND = 63.3592 ANGLE = 95.4484 DIHED = 111.7340 1-4 NB = 59.5599 1-4 EEL = 0.0000 VDWAALS = -39.9869 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11170 TIME(PS) = 11.170 TEMP(K) = 289.54 PRESS = 0.0 Etot = 437.0444 EKtot = 153.6221 EPtot = 283.4222 BOND = 60.9929 ANGLE = 96.1095 DIHED = 109.1150 1-4 NB = 56.2812 1-4 EEL = 0.0000 VDWAALS = -39.0764 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11180 TIME(PS) = 11.180 TEMP(K) = 269.59 PRESS = 0.0 Etot = 438.2552 EKtot = 143.0382 EPtot = 295.2171 BOND = 76.6147 ANGLE = 91.7712 DIHED = 111.1185 1-4 NB = 54.9016 1-4 EEL = 0.0000 VDWAALS = -39.1889 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11190 TIME(PS) = 11.190 TEMP(K) = 281.84 PRESS = 0.0 Etot = 438.2952 EKtot = 149.5380 EPtot = 288.7572 BOND = 65.7396 ANGLE = 92.9729 DIHED = 109.4767 1-4 NB = 58.2995 1-4 EEL = 0.0000 VDWAALS = -37.7315 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11200 TIME(PS) = 11.200 TEMP(K) = 248.18 PRESS = 0.0 Etot = 436.2839 EKtot = 131.6804 EPtot = 304.6035 BOND = 65.1426 ANGLE = 105.6709 DIHED = 113.7602 1-4 NB = 58.4239 1-4 EEL = 0.0000 VDWAALS = -38.3941 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11210 TIME(PS) = 11.210 TEMP(K) = 276.87 PRESS = 0.0 Etot = 436.6998 EKtot = 146.9018 EPtot = 289.7979 BOND = 61.4217 ANGLE = 102.8748 DIHED = 111.6680 1-4 NB = 55.4267 1-4 EEL = 0.0000 VDWAALS = -41.5934 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11220 TIME(PS) = 11.220 TEMP(K) = 260.74 PRESS = 0.0 Etot = 437.8756 EKtot = 138.3455 EPtot = 299.5301 BOND = 78.3123 ANGLE = 99.5785 DIHED = 112.2322 1-4 NB = 54.8806 1-4 EEL = 0.0000 VDWAALS = -45.4735 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11230 TIME(PS) = 11.230 TEMP(K) = 296.82 PRESS = 0.0 Etot = 437.7381 EKtot = 157.4847 EPtot = 280.2535 BOND = 58.1518 ANGLE = 91.8897 DIHED = 110.2942 1-4 NB = 57.7015 1-4 EEL = 0.0000 VDWAALS = -37.7838 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11240 TIME(PS) = 11.240 TEMP(K) = 276.93 PRESS = 0.0 Etot = 438.0460 EKtot = 146.9322 EPtot = 291.1138 BOND = 55.6030 ANGLE = 101.3910 DIHED = 112.2721 1-4 NB = 59.3299 1-4 EEL = 0.0000 VDWAALS = -37.4822 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11250 TIME(PS) = 11.250 TEMP(K) = 262.69 PRESS = 0.0 Etot = 436.2939 EKtot = 139.3795 EPtot = 296.9144 BOND = 71.8730 ANGLE = 89.2567 DIHED = 112.0817 1-4 NB = 58.9394 1-4 EEL = 0.0000 VDWAALS = -35.2364 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11260 TIME(PS) = 11.260 TEMP(K) = 284.34 PRESS = 0.0 Etot = 437.8616 EKtot = 150.8629 EPtot = 286.9987 BOND = 67.2227 ANGLE = 94.4818 DIHED = 109.1539 1-4 NB = 57.7544 1-4 EEL = 0.0000 VDWAALS = -41.6141 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11270 TIME(PS) = 11.270 TEMP(K) = 291.05 PRESS = 0.0 Etot = 437.3916 EKtot = 154.4261 EPtot = 282.9655 BOND = 62.1887 ANGLE = 91.1696 DIHED = 112.3596 1-4 NB = 57.3062 1-4 EEL = 0.0000 VDWAALS = -40.0588 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11280 TIME(PS) = 11.280 TEMP(K) = 324.49 PRESS = 0.0 Etot = 437.6400 EKtot = 172.1684 EPtot = 265.4715 BOND = 57.0524 ANGLE = 86.0881 DIHED = 109.7555 1-4 NB = 56.3638 1-4 EEL = 0.0000 VDWAALS = -43.7883 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11290 TIME(PS) = 11.290 TEMP(K) = 288.63 PRESS = 0.0 Etot = 438.3016 EKtot = 153.1393 EPtot = 285.1623 BOND = 60.2904 ANGLE = 101.5167 DIHED = 109.0203 1-4 NB = 58.5458 1-4 EEL = 0.0000 VDWAALS = -44.2108 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11300 TIME(PS) = 11.300 TEMP(K) = 282.91 PRESS = 0.0 Etot = 435.7486 EKtot = 150.1074 EPtot = 285.6412 BOND = 59.8649 ANGLE = 100.1917 DIHED = 109.7007 1-4 NB = 56.6787 1-4 EEL = 0.0000 VDWAALS = -40.7948 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11310 TIME(PS) = 11.310 TEMP(K) = 283.94 PRESS = 0.0 Etot = 440.5663 EKtot = 150.6514 EPtot = 289.9149 BOND = 56.2265 ANGLE = 107.7025 DIHED = 107.4306 1-4 NB = 56.8541 1-4 EEL = 0.0000 VDWAALS = -38.2989 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11320 TIME(PS) = 11.320 TEMP(K) = 298.31 PRESS = 0.0 Etot = 441.2017 EKtot = 158.2769 EPtot = 282.9248 BOND = 66.1979 ANGLE = 93.0613 DIHED = 106.3756 1-4 NB = 52.9312 1-4 EEL = 0.0000 VDWAALS = -35.6412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11330 TIME(PS) = 11.330 TEMP(K) = 295.60 PRESS = 0.0 Etot = 442.7373 EKtot = 156.8370 EPtot = 285.9003 BOND = 73.2386 ANGLE = 93.2917 DIHED = 108.5235 1-4 NB = 52.1492 1-4 EEL = 0.0000 VDWAALS = -41.3027 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11340 TIME(PS) = 11.340 TEMP(K) = 285.68 PRESS = 0.0 Etot = 444.5418 EKtot = 151.5751 EPtot = 292.9667 BOND = 56.1184 ANGLE = 110.5087 DIHED = 109.2950 1-4 NB = 56.7370 1-4 EEL = 0.0000 VDWAALS = -39.6925 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11350 TIME(PS) = 11.350 TEMP(K) = 288.83 PRESS = 0.0 Etot = 446.1263 EKtot = 153.2463 EPtot = 292.8800 BOND = 57.7167 ANGLE = 106.4293 DIHED = 108.0821 1-4 NB = 55.4598 1-4 EEL = 0.0000 VDWAALS = -34.8080 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11360 TIME(PS) = 11.360 TEMP(K) = 313.31 PRESS = 0.0 Etot = 447.8123 EKtot = 166.2342 EPtot = 281.5781 BOND = 64.9264 ANGLE = 102.4548 DIHED = 107.4566 1-4 NB = 51.3989 1-4 EEL = 0.0000 VDWAALS = -44.6586 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11370 TIME(PS) = 11.370 TEMP(K) = 301.53 PRESS = 0.0 Etot = 450.6763 EKtot = 159.9878 EPtot = 290.6885 BOND = 78.2212 ANGLE = 90.1996 DIHED = 108.4146 1-4 NB = 54.4789 1-4 EEL = 0.0000 VDWAALS = -40.6258 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11380 TIME(PS) = 11.380 TEMP(K) = 306.08 PRESS = 0.0 Etot = 450.2039 EKtot = 162.3978 EPtot = 287.8061 BOND = 72.8115 ANGLE = 93.9987 DIHED = 108.1169 1-4 NB = 56.9289 1-4 EEL = 0.0000 VDWAALS = -44.0499 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11390 TIME(PS) = 11.390 TEMP(K) = 303.06 PRESS = 0.0 Etot = 447.0053 EKtot = 160.7966 EPtot = 286.2087 BOND = 66.2404 ANGLE = 92.3479 DIHED = 109.0540 1-4 NB = 58.6183 1-4 EEL = 0.0000 VDWAALS = -40.0519 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11400 TIME(PS) = 11.400 TEMP(K) = 300.40 PRESS = 0.0 Etot = 446.3273 EKtot = 159.3865 EPtot = 286.9408 BOND = 65.7607 ANGLE = 104.4972 DIHED = 109.6734 1-4 NB = 52.6489 1-4 EEL = 0.0000 VDWAALS = -45.6394 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11410 TIME(PS) = 11.410 TEMP(K) = 299.87 PRESS = 0.0 Etot = 443.2770 EKtot = 159.1068 EPtot = 284.1702 BOND = 70.8593 ANGLE = 90.1716 DIHED = 109.1644 1-4 NB = 52.9244 1-4 EEL = 0.0000 VDWAALS = -38.9495 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11420 TIME(PS) = 11.420 TEMP(K) = 276.16 PRESS = 0.0 Etot = 441.9758 EKtot = 146.5275 EPtot = 295.4483 BOND = 62.7363 ANGLE = 107.6407 DIHED = 110.9238 1-4 NB = 55.0817 1-4 EEL = 0.0000 VDWAALS = -40.9342 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11430 TIME(PS) = 11.430 TEMP(K) = 288.76 PRESS = 0.0 Etot = 440.2039 EKtot = 153.2085 EPtot = 286.9954 BOND = 69.2728 ANGLE = 99.7747 DIHED = 108.3185 1-4 NB = 54.4334 1-4 EEL = 0.0000 VDWAALS = -44.8040 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11440 TIME(PS) = 11.440 TEMP(K) = 293.22 PRESS = 0.0 Etot = 437.7887 EKtot = 155.5747 EPtot = 282.2140 BOND = 64.8349 ANGLE = 98.0758 DIHED = 111.9119 1-4 NB = 51.4059 1-4 EEL = 0.0000 VDWAALS = -44.0146 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11450 TIME(PS) = 11.450 TEMP(K) = 281.06 PRESS = 0.0 Etot = 438.0049 EKtot = 149.1265 EPtot = 288.8784 BOND = 66.7804 ANGLE = 98.6047 DIHED = 110.5157 1-4 NB = 55.8001 1-4 EEL = 0.0000 VDWAALS = -42.8226 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11460 TIME(PS) = 11.460 TEMP(K) = 265.35 PRESS = 0.0 Etot = 436.9908 EKtot = 140.7873 EPtot = 296.2035 BOND = 71.6366 ANGLE = 93.9229 DIHED = 111.2705 1-4 NB = 58.3268 1-4 EEL = 0.0000 VDWAALS = -38.9534 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11470 TIME(PS) = 11.470 TEMP(K) = 288.56 PRESS = 0.0 Etot = 439.8176 EKtot = 153.1020 EPtot = 286.7156 BOND = 70.3346 ANGLE = 92.4540 DIHED = 108.0823 1-4 NB = 58.3858 1-4 EEL = 0.0000 VDWAALS = -42.5411 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11480 TIME(PS) = 11.480 TEMP(K) = 281.74 PRESS = 0.0 Etot = 435.4810 EKtot = 149.4862 EPtot = 285.9947 BOND = 71.0851 ANGLE = 88.3228 DIHED = 106.8746 1-4 NB = 58.6754 1-4 EEL = 0.0000 VDWAALS = -38.9630 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11490 TIME(PS) = 11.490 TEMP(K) = 286.01 PRESS = 0.0 Etot = 435.3613 EKtot = 151.7518 EPtot = 283.6095 BOND = 59.7428 ANGLE = 101.1586 DIHED = 107.3768 1-4 NB = 59.6058 1-4 EEL = 0.0000 VDWAALS = -44.2746 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 11.500 TEMP(K) = 320.79 PRESS = 0.0 Etot = 436.5646 EKtot = 170.2072 EPtot = 266.3574 BOND = 61.6920 ANGLE = 81.7796 DIHED = 105.1730 1-4 NB = 58.8745 1-4 EEL = 0.0000 VDWAALS = -41.1616 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11510 TIME(PS) = 11.510 TEMP(K) = 294.16 PRESS = 0.0 Etot = 438.1653 EKtot = 156.0778 EPtot = 282.0875 BOND = 70.3800 ANGLE = 91.2278 DIHED = 109.1222 1-4 NB = 55.3549 1-4 EEL = 0.0000 VDWAALS = -43.9973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11520 TIME(PS) = 11.520 TEMP(K) = 279.51 PRESS = 0.0 Etot = 436.2915 EKtot = 148.2999 EPtot = 287.9916 BOND = 67.3308 ANGLE = 99.6084 DIHED = 107.0767 1-4 NB = 55.0958 1-4 EEL = 0.0000 VDWAALS = -41.1201 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11530 TIME(PS) = 11.530 TEMP(K) = 299.41 PRESS = 0.0 Etot = 437.8766 EKtot = 158.8620 EPtot = 279.0146 BOND = 61.9869 ANGLE = 89.1128 DIHED = 109.5287 1-4 NB = 58.8387 1-4 EEL = 0.0000 VDWAALS = -40.4525 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11540 TIME(PS) = 11.540 TEMP(K) = 287.52 PRESS = 0.0 Etot = 439.2161 EKtot = 152.5517 EPtot = 286.6644 BOND = 62.2211 ANGLE = 102.2068 DIHED = 108.5797 1-4 NB = 58.4572 1-4 EEL = 0.0000 VDWAALS = -44.8004 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11550 TIME(PS) = 11.550 TEMP(K) = 291.07 PRESS = 0.0 Etot = 440.8273 EKtot = 154.4370 EPtot = 286.3903 BOND = 66.4333 ANGLE = 95.5930 DIHED = 110.0780 1-4 NB = 56.2635 1-4 EEL = 0.0000 VDWAALS = -41.9775 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11560 TIME(PS) = 11.560 TEMP(K) = 280.02 PRESS = 0.0 Etot = 440.0509 EKtot = 148.5736 EPtot = 291.4772 BOND = 63.3004 ANGLE = 106.7234 DIHED = 110.5493 1-4 NB = 54.9526 1-4 EEL = 0.0000 VDWAALS = -44.0484 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11570 TIME(PS) = 11.570 TEMP(K) = 303.19 PRESS = 0.0 Etot = 443.9461 EKtot = 160.8692 EPtot = 283.0769 BOND = 60.9908 ANGLE = 94.7440 DIHED = 109.5019 1-4 NB = 57.3356 1-4 EEL = 0.0000 VDWAALS = -39.4955 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11580 TIME(PS) = 11.580 TEMP(K) = 303.65 PRESS = 0.0 Etot = 445.4256 EKtot = 161.1121 EPtot = 284.3135 BOND = 63.9240 ANGLE = 94.1406 DIHED = 110.5292 1-4 NB = 57.2514 1-4 EEL = 0.0000 VDWAALS = -41.5317 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11590 TIME(PS) = 11.590 TEMP(K) = 310.86 PRESS = 0.0 Etot = 443.9316 EKtot = 164.9354 EPtot = 278.9962 BOND = 67.7479 ANGLE = 90.4377 DIHED = 110.2238 1-4 NB = 53.4595 1-4 EEL = 0.0000 VDWAALS = -42.8727 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11600 TIME(PS) = 11.600 TEMP(K) = 309.25 PRESS = 0.0 Etot = 446.5232 EKtot = 164.0843 EPtot = 282.4389 BOND = 67.4985 ANGLE = 91.6724 DIHED = 108.0259 1-4 NB = 54.3754 1-4 EEL = 0.0000 VDWAALS = -39.1333 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11610 TIME(PS) = 11.610 TEMP(K) = 296.86 PRESS = 0.0 Etot = 446.6004 EKtot = 157.5098 EPtot = 289.0907 BOND = 57.4158 ANGLE = 105.9609 DIHED = 112.2689 1-4 NB = 56.6652 1-4 EEL = 0.0000 VDWAALS = -43.2201 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11620 TIME(PS) = 11.620 TEMP(K) = 302.64 PRESS = 0.0 Etot = 444.9725 EKtot = 160.5763 EPtot = 284.3962 BOND = 62.7737 ANGLE = 99.6804 DIHED = 110.7113 1-4 NB = 55.4598 1-4 EEL = 0.0000 VDWAALS = -44.2291 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11630 TIME(PS) = 11.630 TEMP(K) = 313.27 PRESS = 0.0 Etot = 440.9403 EKtot = 166.2145 EPtot = 274.7258 BOND = 65.1846 ANGLE = 93.0277 DIHED = 109.5872 1-4 NB = 50.0568 1-4 EEL = 0.0000 VDWAALS = -43.1305 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11640 TIME(PS) = 11.640 TEMP(K) = 280.96 PRESS = 0.0 Etot = 438.2522 EKtot = 149.0704 EPtot = 289.1817 BOND = 71.1003 ANGLE = 99.2749 DIHED = 111.8155 1-4 NB = 50.1494 1-4 EEL = 0.0000 VDWAALS = -43.1584 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11650 TIME(PS) = 11.650 TEMP(K) = 272.69 PRESS = 0.0 Etot = 436.6697 EKtot = 144.6818 EPtot = 291.9878 BOND = 67.2549 ANGLE = 104.4156 DIHED = 112.6705 1-4 NB = 52.9134 1-4 EEL = 0.0000 VDWAALS = -45.2666 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11660 TIME(PS) = 11.660 TEMP(K) = 282.18 PRESS = 0.0 Etot = 438.6774 EKtot = 149.7192 EPtot = 288.9582 BOND = 58.5630 ANGLE = 103.8596 DIHED = 111.3920 1-4 NB = 58.4329 1-4 EEL = 0.0000 VDWAALS = -43.2893 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11670 TIME(PS) = 11.670 TEMP(K) = 283.20 PRESS = 0.0 Etot = 438.4659 EKtot = 150.2609 EPtot = 288.2049 BOND = 54.9859 ANGLE = 110.5666 DIHED = 111.5380 1-4 NB = 55.1959 1-4 EEL = 0.0000 VDWAALS = -44.0815 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11680 TIME(PS) = 11.680 TEMP(K) = 278.82 PRESS = 0.0 Etot = 439.2553 EKtot = 147.9377 EPtot = 291.3176 BOND = 62.6627 ANGLE = 100.2525 DIHED = 111.9688 1-4 NB = 56.5588 1-4 EEL = 0.0000 VDWAALS = -40.1251 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11690 TIME(PS) = 11.690 TEMP(K) = 277.93 PRESS = 0.0 Etot = 439.6649 EKtot = 147.4659 EPtot = 292.1990 BOND = 69.5301 ANGLE = 96.9260 DIHED = 112.6641 1-4 NB = 56.1872 1-4 EEL = 0.0000 VDWAALS = -43.1083 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11700 TIME(PS) = 11.700 TEMP(K) = 272.42 PRESS = 0.0 Etot = 436.7412 EKtot = 144.5380 EPtot = 292.2032 BOND = 72.3570 ANGLE = 86.2423 DIHED = 113.2826 1-4 NB = 59.2707 1-4 EEL = 0.0000 VDWAALS = -38.9494 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11710 TIME(PS) = 11.710 TEMP(K) = 294.36 PRESS = 0.0 Etot = 436.9475 EKtot = 156.1841 EPtot = 280.7634 BOND = 58.6941 ANGLE = 100.1635 DIHED = 110.5419 1-4 NB = 53.7698 1-4 EEL = 0.0000 VDWAALS = -42.4058 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11720 TIME(PS) = 11.720 TEMP(K) = 279.94 PRESS = 0.0 Etot = 440.1584 EKtot = 148.5283 EPtot = 291.6301 BOND = 61.0144 ANGLE = 101.0185 DIHED = 112.0100 1-4 NB = 56.6185 1-4 EEL = 0.0000 VDWAALS = -39.0312 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11730 TIME(PS) = 11.730 TEMP(K) = 273.19 PRESS = 0.0 Etot = 436.5650 EKtot = 144.9495 EPtot = 291.6155 BOND = 60.4231 ANGLE = 110.2975 DIHED = 111.9342 1-4 NB = 54.9580 1-4 EEL = 0.0000 VDWAALS = -45.9973 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11740 TIME(PS) = 11.740 TEMP(K) = 284.84 PRESS = 0.0 Etot = 434.9509 EKtot = 151.1323 EPtot = 283.8185 BOND = 68.2408 ANGLE = 87.8755 DIHED = 113.1441 1-4 NB = 56.2539 1-4 EEL = 0.0000 VDWAALS = -41.6958 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11750 TIME(PS) = 11.750 TEMP(K) = 267.86 PRESS = 0.0 Etot = 437.4308 EKtot = 142.1193 EPtot = 295.3115 BOND = 67.8382 ANGLE = 107.5229 DIHED = 112.2017 1-4 NB = 54.1042 1-4 EEL = 0.0000 VDWAALS = -46.3554 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11760 TIME(PS) = 11.760 TEMP(K) = 291.39 PRESS = 0.0 Etot = 439.4170 EKtot = 154.6042 EPtot = 284.8128 BOND = 57.5462 ANGLE = 105.0682 DIHED = 110.1288 1-4 NB = 53.5144 1-4 EEL = 0.0000 VDWAALS = -41.4448 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11770 TIME(PS) = 11.770 TEMP(K) = 300.10 PRESS = 0.0 Etot = 440.0401 EKtot = 159.2279 EPtot = 280.8122 BOND = 65.7830 ANGLE = 93.2378 DIHED = 113.5854 1-4 NB = 53.8664 1-4 EEL = 0.0000 VDWAALS = -45.6604 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11780 TIME(PS) = 11.780 TEMP(K) = 279.13 PRESS = 0.0 Etot = 440.4204 EKtot = 148.1034 EPtot = 292.3170 BOND = 74.1762 ANGLE = 105.4461 DIHED = 108.6076 1-4 NB = 50.2026 1-4 EEL = 0.0000 VDWAALS = -46.1154 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11790 TIME(PS) = 11.790 TEMP(K) = 299.16 PRESS = 0.0 Etot = 440.3643 EKtot = 158.7293 EPtot = 281.6349 BOND = 73.3462 ANGLE = 88.5309 DIHED = 111.8589 1-4 NB = 52.1758 1-4 EEL = 0.0000 VDWAALS = -44.2768 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11800 TIME(PS) = 11.800 TEMP(K) = 292.27 PRESS = 0.0 Etot = 439.7909 EKtot = 155.0723 EPtot = 284.7186 BOND = 63.1493 ANGLE = 100.8834 DIHED = 112.3077 1-4 NB = 50.9911 1-4 EEL = 0.0000 VDWAALS = -42.6129 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11810 TIME(PS) = 11.810 TEMP(K) = 285.28 PRESS = 0.0 Etot = 439.6365 EKtot = 151.3630 EPtot = 288.2735 BOND = 69.5329 ANGLE = 105.0021 DIHED = 107.8000 1-4 NB = 52.3950 1-4 EEL = 0.0000 VDWAALS = -46.4566 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11820 TIME(PS) = 11.820 TEMP(K) = 289.35 PRESS = 0.0 Etot = 436.2488 EKtot = 153.5234 EPtot = 282.7254 BOND = 68.3174 ANGLE = 99.8731 DIHED = 109.2483 1-4 NB = 51.1255 1-4 EEL = 0.0000 VDWAALS = -45.8389 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11830 TIME(PS) = 11.830 TEMP(K) = 283.69 PRESS = 0.0 Etot = 435.1743 EKtot = 150.5188 EPtot = 284.6554 BOND = 64.3706 ANGLE = 106.6629 DIHED = 109.7212 1-4 NB = 50.4014 1-4 EEL = 0.0000 VDWAALS = -46.5006 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11840 TIME(PS) = 11.840 TEMP(K) = 286.55 PRESS = 0.0 Etot = 438.4841 EKtot = 152.0397 EPtot = 286.4445 BOND = 69.1181 ANGLE = 102.8889 DIHED = 110.3600 1-4 NB = 51.0872 1-4 EEL = 0.0000 VDWAALS = -47.0097 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11850 TIME(PS) = 11.850 TEMP(K) = 300.82 PRESS = 0.0 Etot = 435.3981 EKtot = 159.6068 EPtot = 275.7913 BOND = 70.7233 ANGLE = 89.0711 DIHED = 110.1113 1-4 NB = 52.9818 1-4 EEL = 0.0000 VDWAALS = -47.0962 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11860 TIME(PS) = 11.860 TEMP(K) = 275.21 PRESS = 0.0 Etot = 433.8400 EKtot = 146.0187 EPtot = 287.8213 BOND = 71.4146 ANGLE = 92.2271 DIHED = 111.4908 1-4 NB = 53.3247 1-4 EEL = 0.0000 VDWAALS = -40.6360 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11870 TIME(PS) = 11.870 TEMP(K) = 296.42 PRESS = 0.0 Etot = 437.3757 EKtot = 157.2742 EPtot = 280.1015 BOND = 59.5620 ANGLE = 103.2811 DIHED = 109.0493 1-4 NB = 52.7068 1-4 EEL = 0.0000 VDWAALS = -44.4977 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11880 TIME(PS) = 11.880 TEMP(K) = 301.28 PRESS = 0.0 Etot = 440.8549 EKtot = 159.8553 EPtot = 280.9996 BOND = 61.8338 ANGLE = 103.4498 DIHED = 110.1140 1-4 NB = 52.6620 1-4 EEL = 0.0000 VDWAALS = -47.0601 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11890 TIME(PS) = 11.890 TEMP(K) = 292.51 PRESS = 0.0 Etot = 440.6589 EKtot = 155.2007 EPtot = 285.4582 BOND = 59.6352 ANGLE = 98.9245 DIHED = 111.5728 1-4 NB = 55.9680 1-4 EEL = 0.0000 VDWAALS = -40.6424 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11900 TIME(PS) = 11.900 TEMP(K) = 280.48 PRESS = 0.0 Etot = 438.0447 EKtot = 148.8185 EPtot = 289.2262 BOND = 65.5565 ANGLE = 98.0846 DIHED = 110.4104 1-4 NB = 57.2009 1-4 EEL = 0.0000 VDWAALS = -42.0262 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11910 TIME(PS) = 11.910 TEMP(K) = 304.75 PRESS = 0.0 Etot = 444.1432 EKtot = 161.6954 EPtot = 282.4478 BOND = 57.2446 ANGLE = 92.3126 DIHED = 110.9141 1-4 NB = 59.4645 1-4 EEL = 0.0000 VDWAALS = -37.4880 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11920 TIME(PS) = 11.920 TEMP(K) = 293.09 PRESS = 0.0 Etot = 444.0105 EKtot = 155.5092 EPtot = 288.5013 BOND = 64.4325 ANGLE = 94.5418 DIHED = 111.4905 1-4 NB = 60.8005 1-4 EEL = 0.0000 VDWAALS = -42.7640 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11930 TIME(PS) = 11.930 TEMP(K) = 297.91 PRESS = 0.0 Etot = 447.3252 EKtot = 158.0667 EPtot = 289.2585 BOND = 61.2307 ANGLE = 95.0272 DIHED = 109.7862 1-4 NB = 63.3470 1-4 EEL = 0.0000 VDWAALS = -40.1325 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11940 TIME(PS) = 11.940 TEMP(K) = 300.38 PRESS = 0.0 Etot = 446.1178 EKtot = 159.3761 EPtot = 286.7417 BOND = 59.1405 ANGLE = 101.6186 DIHED = 110.1690 1-4 NB = 60.2436 1-4 EEL = 0.0000 VDWAALS = -44.4300 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11950 TIME(PS) = 11.950 TEMP(K) = 297.70 PRESS = 0.0 Etot = 447.5829 EKtot = 157.9528 EPtot = 289.6302 BOND = 55.7012 ANGLE = 106.9351 DIHED = 111.0871 1-4 NB = 59.5850 1-4 EEL = 0.0000 VDWAALS = -43.6782 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11960 TIME(PS) = 11.960 TEMP(K) = 310.08 PRESS = 0.0 Etot = 451.7749 EKtot = 164.5203 EPtot = 287.2546 BOND = 66.6144 ANGLE = 90.6924 DIHED = 108.6585 1-4 NB = 60.2899 1-4 EEL = 0.0000 VDWAALS = -39.0006 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11970 TIME(PS) = 11.970 TEMP(K) = 306.92 PRESS = 0.0 Etot = 454.1745 EKtot = 162.8481 EPtot = 291.3264 BOND = 64.8507 ANGLE = 99.2251 DIHED = 108.1253 1-4 NB = 58.1436 1-4 EEL = 0.0000 VDWAALS = -39.0184 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11980 TIME(PS) = 11.980 TEMP(K) = 310.41 PRESS = 0.0 Etot = 456.1373 EKtot = 164.6954 EPtot = 291.4419 BOND = 59.9006 ANGLE = 104.8606 DIHED = 108.6623 1-4 NB = 57.6880 1-4 EEL = 0.0000 VDWAALS = -39.6695 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11990 TIME(PS) = 11.990 TEMP(K) = 309.08 PRESS = 0.0 Etot = 453.9115 EKtot = 163.9902 EPtot = 289.9213 BOND = 53.9917 ANGLE = 110.6857 DIHED = 107.4203 1-4 NB = 58.0687 1-4 EEL = 0.0000 VDWAALS = -40.2451 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.1988 KE Rot = 0.7975 C.O.M. Vel = 0.018374 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 12000 TIME(PS) = 12.000 TEMP(K) = 339.15 PRESS = 0.0 Etot = 453.5261 EKtot = 179.9470 EPtot = 273.5790 BOND = 58.3416 ANGLE = 92.7431 DIHED = 108.0941 1-4 NB = 56.7981 1-4 EEL = 0.0000 VDWAALS = -42.3979 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12010 TIME(PS) = 12.010 TEMP(K) = 301.07 PRESS = 0.0 Etot = 450.2210 EKtot = 159.7427 EPtot = 290.4783 BOND = 65.2538 ANGLE = 100.7061 DIHED = 111.3454 1-4 NB = 57.6696 1-4 EEL = 0.0000 VDWAALS = -44.4966 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12020 TIME(PS) = 12.020 TEMP(K) = 294.19 PRESS = 0.0 Etot = 451.1537 EKtot = 156.0893 EPtot = 295.0644 BOND = 61.4106 ANGLE = 104.8774 DIHED = 108.7718 1-4 NB = 56.4272 1-4 EEL = 0.0000 VDWAALS = -36.4226 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12030 TIME(PS) = 12.030 TEMP(K) = 314.65 PRESS = 0.0 Etot = 452.0380 EKtot = 166.9452 EPtot = 285.0928 BOND = 61.0257 ANGLE = 105.6611 DIHED = 112.4811 1-4 NB = 52.6124 1-4 EEL = 0.0000 VDWAALS = -46.6875 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12040 TIME(PS) = 12.040 TEMP(K) = 284.82 PRESS = 0.0 Etot = 450.1977 EKtot = 151.1182 EPtot = 299.0795 BOND = 67.1573 ANGLE = 109.9206 DIHED = 110.4875 1-4 NB = 51.3065 1-4 EEL = 0.0000 VDWAALS = -39.7924 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12050 TIME(PS) = 12.050 TEMP(K) = 293.47 PRESS = 0.0 Etot = 453.2239 EKtot = 155.7088 EPtot = 297.5151 BOND = 70.7136 ANGLE = 107.8379 DIHED = 109.9361 1-4 NB = 51.9153 1-4 EEL = 0.0000 VDWAALS = -42.8877 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12060 TIME(PS) = 12.060 TEMP(K) = 292.78 PRESS = 0.0 Etot = 450.7101 EKtot = 155.3416 EPtot = 295.3685 BOND = 61.0035 ANGLE = 104.4189 DIHED = 116.8422 1-4 NB = 53.2253 1-4 EEL = 0.0000 VDWAALS = -40.1213 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12070 TIME(PS) = 12.070 TEMP(K) = 298.79 PRESS = 0.0 Etot = 451.3235 EKtot = 158.5320 EPtot = 292.7915 BOND = 65.3232 ANGLE = 108.8567 DIHED = 111.4148 1-4 NB = 50.4470 1-4 EEL = 0.0000 VDWAALS = -43.2501 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12080 TIME(PS) = 12.080 TEMP(K) = 286.25 PRESS = 0.0 Etot = 453.0894 EKtot = 151.8761 EPtot = 301.2133 BOND = 70.6868 ANGLE = 102.5804 DIHED = 115.7217 1-4 NB = 51.9399 1-4 EEL = 0.0000 VDWAALS = -39.7156 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12090 TIME(PS) = 12.090 TEMP(K) = 296.27 PRESS = 0.0 Etot = 453.4590 EKtot = 157.1925 EPtot = 296.2665 BOND = 67.0431 ANGLE = 102.9643 DIHED = 116.3109 1-4 NB = 52.5320 1-4 EEL = 0.0000 VDWAALS = -42.5838 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12100 TIME(PS) = 12.100 TEMP(K) = 300.29 PRESS = 0.0 Etot = 450.8109 EKtot = 159.3270 EPtot = 291.4839 BOND = 55.4934 ANGLE = 104.4285 DIHED = 118.8523 1-4 NB = 54.6342 1-4 EEL = 0.0000 VDWAALS = -41.9245 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12110 TIME(PS) = 12.110 TEMP(K) = 301.87 PRESS = 0.0 Etot = 452.3626 EKtot = 160.1637 EPtot = 292.1989 BOND = 55.8786 ANGLE = 107.7571 DIHED = 116.1908 1-4 NB = 54.9601 1-4 EEL = 0.0000 VDWAALS = -42.5878 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12120 TIME(PS) = 12.120 TEMP(K) = 270.04 PRESS = 0.0 Etot = 453.3813 EKtot = 143.2778 EPtot = 310.1036 BOND = 68.2925 ANGLE = 113.8208 DIHED = 114.3683 1-4 NB = 52.5332 1-4 EEL = 0.0000 VDWAALS = -38.9113 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12130 TIME(PS) = 12.130 TEMP(K) = 281.16 PRESS = 0.0 Etot = 453.4587 EKtot = 149.1804 EPtot = 304.2783 BOND = 60.4810 ANGLE = 109.0831 DIHED = 118.1924 1-4 NB = 55.5746 1-4 EEL = 0.0000 VDWAALS = -39.0527 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12140 TIME(PS) = 12.140 TEMP(K) = 290.10 PRESS = 0.0 Etot = 454.0289 EKtot = 153.9217 EPtot = 300.1073 BOND = 56.7819 ANGLE = 105.4523 DIHED = 114.4873 1-4 NB = 60.7238 1-4 EEL = 0.0000 VDWAALS = -37.3381 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12150 TIME(PS) = 12.150 TEMP(K) = 290.24 PRESS = 0.0 Etot = 452.9473 EKtot = 153.9956 EPtot = 298.9517 BOND = 59.2740 ANGLE = 100.9846 DIHED = 116.5518 1-4 NB = 58.9718 1-4 EEL = 0.0000 VDWAALS = -36.8306 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12160 TIME(PS) = 12.160 TEMP(K) = 314.08 PRESS = 0.0 Etot = 453.9333 EKtot = 166.6469 EPtot = 287.2865 BOND = 68.5731 ANGLE = 89.7819 DIHED = 114.4319 1-4 NB = 53.6261 1-4 EEL = 0.0000 VDWAALS = -39.1266 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12170 TIME(PS) = 12.170 TEMP(K) = 307.65 PRESS = 0.0 Etot = 454.2989 EKtot = 163.2307 EPtot = 291.0682 BOND = 68.0178 ANGLE = 89.2885 DIHED = 118.9099 1-4 NB = 54.7653 1-4 EEL = 0.0000 VDWAALS = -39.9133 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12180 TIME(PS) = 12.180 TEMP(K) = 298.32 PRESS = 0.0 Etot = 452.6745 EKtot = 158.2824 EPtot = 294.3921 BOND = 65.2228 ANGLE = 92.4244 DIHED = 119.4414 1-4 NB = 57.4870 1-4 EEL = 0.0000 VDWAALS = -40.1835 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12190 TIME(PS) = 12.190 TEMP(K) = 302.66 PRESS = 0.0 Etot = 451.4666 EKtot = 160.5865 EPtot = 290.8801 BOND = 61.9805 ANGLE = 99.9872 DIHED = 113.6742 1-4 NB = 57.4300 1-4 EEL = 0.0000 VDWAALS = -42.1917 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12200 TIME(PS) = 12.200 TEMP(K) = 281.09 PRESS = 0.0 Etot = 453.3228 EKtot = 149.1395 EPtot = 304.1833 BOND = 61.7908 ANGLE = 107.4663 DIHED = 115.6137 1-4 NB = 58.9958 1-4 EEL = 0.0000 VDWAALS = -39.6834 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12210 TIME(PS) = 12.210 TEMP(K) = 315.60 PRESS = 0.0 Etot = 452.8137 EKtot = 167.4519 EPtot = 285.3618 BOND = 53.9649 ANGLE = 103.9040 DIHED = 115.4312 1-4 NB = 55.0895 1-4 EEL = 0.0000 VDWAALS = -43.0278 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12220 TIME(PS) = 12.220 TEMP(K) = 310.56 PRESS = 0.0 Etot = 452.0659 EKtot = 164.7787 EPtot = 287.2872 BOND = 52.5332 ANGLE = 99.0379 DIHED = 116.0396 1-4 NB = 55.8373 1-4 EEL = 0.0000 VDWAALS = -36.1609 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12230 TIME(PS) = 12.230 TEMP(K) = 286.85 PRESS = 0.0 Etot = 450.4155 EKtot = 152.1962 EPtot = 298.2193 BOND = 58.0966 ANGLE = 108.5154 DIHED = 120.5376 1-4 NB = 51.2375 1-4 EEL = 0.0000 VDWAALS = -40.1678 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12240 TIME(PS) = 12.240 TEMP(K) = 296.66 PRESS = 0.0 Etot = 451.4733 EKtot = 157.4018 EPtot = 294.0715 BOND = 61.1234 ANGLE = 107.3389 DIHED = 113.3997 1-4 NB = 51.1521 1-4 EEL = 0.0000 VDWAALS = -38.9425 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12250 TIME(PS) = 12.250 TEMP(K) = 273.13 PRESS = 0.0 Etot = 451.4080 EKtot = 144.9150 EPtot = 306.4929 BOND = 64.4169 ANGLE = 116.3841 DIHED = 112.5284 1-4 NB = 54.4768 1-4 EEL = 0.0000 VDWAALS = -41.3133 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12260 TIME(PS) = 12.260 TEMP(K) = 291.19 PRESS = 0.0 Etot = 452.1098 EKtot = 154.5018 EPtot = 297.6080 BOND = 66.3167 ANGLE = 103.0233 DIHED = 117.9504 1-4 NB = 53.3691 1-4 EEL = 0.0000 VDWAALS = -43.0515 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12270 TIME(PS) = 12.270 TEMP(K) = 307.16 PRESS = 0.0 Etot = 454.0639 EKtot = 162.9756 EPtot = 291.0883 BOND = 62.5090 ANGLE = 106.2165 DIHED = 114.4347 1-4 NB = 51.1221 1-4 EEL = 0.0000 VDWAALS = -43.1941 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12280 TIME(PS) = 12.280 TEMP(K) = 283.90 PRESS = 0.0 Etot = 453.4434 EKtot = 150.6306 EPtot = 302.8128 BOND = 65.1578 ANGLE = 111.6532 DIHED = 113.7640 1-4 NB = 55.8631 1-4 EEL = 0.0000 VDWAALS = -43.6254 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12290 TIME(PS) = 12.290 TEMP(K) = 290.63 PRESS = 0.0 Etot = 452.2209 EKtot = 154.2037 EPtot = 298.0172 BOND = 58.7357 ANGLE = 105.1532 DIHED = 115.6286 1-4 NB = 57.9400 1-4 EEL = 0.0000 VDWAALS = -39.4403 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12300 TIME(PS) = 12.300 TEMP(K) = 300.24 PRESS = 0.0 Etot = 454.4853 EKtot = 159.2995 EPtot = 295.1858 BOND = 60.6352 ANGLE = 103.1273 DIHED = 115.0155 1-4 NB = 56.9526 1-4 EEL = 0.0000 VDWAALS = -40.5447 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12310 TIME(PS) = 12.310 TEMP(K) = 299.92 PRESS = 0.0 Etot = 452.3983 EKtot = 159.1305 EPtot = 293.2678 BOND = 60.2608 ANGLE = 105.0946 DIHED = 116.0806 1-4 NB = 55.0908 1-4 EEL = 0.0000 VDWAALS = -43.2590 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12320 TIME(PS) = 12.320 TEMP(K) = 299.71 PRESS = 0.0 Etot = 450.0967 EKtot = 159.0213 EPtot = 291.0754 BOND = 61.3803 ANGLE = 105.2582 DIHED = 114.0864 1-4 NB = 54.6027 1-4 EEL = 0.0000 VDWAALS = -44.2523 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12330 TIME(PS) = 12.330 TEMP(K) = 313.09 PRESS = 0.0 Etot = 448.8383 EKtot = 166.1197 EPtot = 282.7186 BOND = 61.6879 ANGLE = 97.4376 DIHED = 114.3560 1-4 NB = 54.3725 1-4 EEL = 0.0000 VDWAALS = -45.1353 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12340 TIME(PS) = 12.340 TEMP(K) = 294.90 PRESS = 0.0 Etot = 449.2644 EKtot = 156.4677 EPtot = 292.7967 BOND = 57.5738 ANGLE = 108.1478 DIHED = 113.4452 1-4 NB = 57.2743 1-4 EEL = 0.0000 VDWAALS = -43.6443 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12350 TIME(PS) = 12.350 TEMP(K) = 333.72 PRESS = 0.0 Etot = 447.1613 EKtot = 177.0635 EPtot = 270.0978 BOND = 46.5450 ANGLE = 95.9908 DIHED = 111.9508 1-4 NB = 53.1427 1-4 EEL = 0.0000 VDWAALS = -37.5316 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12360 TIME(PS) = 12.360 TEMP(K) = 305.73 PRESS = 0.0 Etot = 450.4904 EKtot = 162.2135 EPtot = 288.2769 BOND = 54.2115 ANGLE = 103.0226 DIHED = 114.9305 1-4 NB = 54.6299 1-4 EEL = 0.0000 VDWAALS = -38.5176 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12370 TIME(PS) = 12.370 TEMP(K) = 321.01 PRESS = 0.0 Etot = 453.1126 EKtot = 170.3191 EPtot = 282.7934 BOND = 53.7974 ANGLE = 102.0503 DIHED = 112.0170 1-4 NB = 57.8765 1-4 EEL = 0.0000 VDWAALS = -42.9478 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12380 TIME(PS) = 12.380 TEMP(K) = 328.69 PRESS = 0.0 Etot = 451.6021 EKtot = 174.3943 EPtot = 277.2078 BOND = 49.4290 ANGLE = 106.9771 DIHED = 113.7850 1-4 NB = 53.4521 1-4 EEL = 0.0000 VDWAALS = -46.4354 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12390 TIME(PS) = 12.390 TEMP(K) = 311.77 PRESS = 0.0 Etot = 451.6105 EKtot = 165.4211 EPtot = 286.1895 BOND = 65.6494 ANGLE = 101.3641 DIHED = 113.1905 1-4 NB = 50.7300 1-4 EEL = 0.0000 VDWAALS = -44.7445 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12400 TIME(PS) = 12.400 TEMP(K) = 279.74 PRESS = 0.0 Etot = 451.8216 EKtot = 148.4243 EPtot = 303.3973 BOND = 65.8668 ANGLE = 114.4824 DIHED = 114.4579 1-4 NB = 52.8450 1-4 EEL = 0.0000 VDWAALS = -44.2548 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12410 TIME(PS) = 12.410 TEMP(K) = 309.76 PRESS = 0.0 Etot = 451.3682 EKtot = 164.3545 EPtot = 287.0136 BOND = 64.7544 ANGLE = 99.5924 DIHED = 114.0187 1-4 NB = 54.5352 1-4 EEL = 0.0000 VDWAALS = -45.8871 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12420 TIME(PS) = 12.420 TEMP(K) = 299.86 PRESS = 0.0 Etot = 450.8738 EKtot = 159.0974 EPtot = 291.7764 BOND = 55.6931 ANGLE = 107.2619 DIHED = 117.4447 1-4 NB = 58.0604 1-4 EEL = 0.0000 VDWAALS = -46.6836 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12430 TIME(PS) = 12.430 TEMP(K) = 307.35 PRESS = 0.0 Etot = 448.7889 EKtot = 163.0735 EPtot = 285.7154 BOND = 63.8638 ANGLE = 94.1928 DIHED = 113.5920 1-4 NB = 58.6331 1-4 EEL = 0.0000 VDWAALS = -44.5663 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12440 TIME(PS) = 12.440 TEMP(K) = 302.27 PRESS = 0.0 Etot = 453.2811 EKtot = 160.3803 EPtot = 292.9008 BOND = 63.9888 ANGLE = 101.1482 DIHED = 115.5752 1-4 NB = 56.9630 1-4 EEL = 0.0000 VDWAALS = -44.7745 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12450 TIME(PS) = 12.450 TEMP(K) = 317.63 PRESS = 0.0 Etot = 452.5518 EKtot = 168.5277 EPtot = 284.0241 BOND = 53.4658 ANGLE = 92.1406 DIHED = 115.2927 1-4 NB = 62.6825 1-4 EEL = 0.0000 VDWAALS = -39.5576 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12460 TIME(PS) = 12.460 TEMP(K) = 319.48 PRESS = 0.0 Etot = 453.4875 EKtot = 169.5101 EPtot = 283.9774 BOND = 59.0560 ANGLE = 92.9972 DIHED = 112.0297 1-4 NB = 62.2044 1-4 EEL = 0.0000 VDWAALS = -42.3100 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12470 TIME(PS) = 12.470 TEMP(K) = 290.02 PRESS = 0.0 Etot = 450.3845 EKtot = 153.8790 EPtot = 296.5054 BOND = 74.0517 ANGLE = 95.3063 DIHED = 115.2076 1-4 NB = 54.2186 1-4 EEL = 0.0000 VDWAALS = -42.2788 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12480 TIME(PS) = 12.480 TEMP(K) = 284.64 PRESS = 0.0 Etot = 448.8061 EKtot = 151.0270 EPtot = 297.7791 BOND = 72.2049 ANGLE = 103.0108 DIHED = 114.5015 1-4 NB = 52.3275 1-4 EEL = 0.0000 VDWAALS = -44.2656 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12490 TIME(PS) = 12.490 TEMP(K) = 295.43 PRESS = 0.0 Etot = 450.6863 EKtot = 156.7469 EPtot = 293.9394 BOND = 71.7341 ANGLE = 94.7187 DIHED = 114.2963 1-4 NB = 55.7929 1-4 EEL = 0.0000 VDWAALS = -42.6026 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 12.500 TEMP(K) = 295.22 PRESS = 0.0 Etot = 452.1435 EKtot = 156.6374 EPtot = 295.5061 BOND = 63.3262 ANGLE = 107.2380 DIHED = 113.9546 1-4 NB = 55.9147 1-4 EEL = 0.0000 VDWAALS = -44.9274 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12510 TIME(PS) = 12.510 TEMP(K) = 294.58 PRESS = 0.0 Etot = 450.3929 EKtot = 156.3002 EPtot = 294.0927 BOND = 65.3389 ANGLE = 100.2524 DIHED = 116.0460 1-4 NB = 55.7873 1-4 EEL = 0.0000 VDWAALS = -43.3319 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12520 TIME(PS) = 12.520 TEMP(K) = 286.42 PRESS = 0.0 Etot = 452.9726 EKtot = 151.9681 EPtot = 301.0045 BOND = 72.4182 ANGLE = 97.0145 DIHED = 116.3690 1-4 NB = 56.8158 1-4 EEL = 0.0000 VDWAALS = -41.6130 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12530 TIME(PS) = 12.530 TEMP(K) = 300.99 PRESS = 0.0 Etot = 449.9933 EKtot = 159.7011 EPtot = 290.2922 BOND = 60.4395 ANGLE = 104.6083 DIHED = 112.2502 1-4 NB = 57.8184 1-4 EEL = 0.0000 VDWAALS = -44.8243 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12540 TIME(PS) = 12.540 TEMP(K) = 294.56 PRESS = 0.0 Etot = 450.2476 EKtot = 156.2893 EPtot = 293.9584 BOND = 66.3692 ANGLE = 100.9907 DIHED = 112.3557 1-4 NB = 58.9338 1-4 EEL = 0.0000 VDWAALS = -44.6910 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12550 TIME(PS) = 12.550 TEMP(K) = 291.81 PRESS = 0.0 Etot = 448.4063 EKtot = 154.8270 EPtot = 293.5793 BOND = 73.4094 ANGLE = 106.0480 DIHED = 109.0204 1-4 NB = 51.7579 1-4 EEL = 0.0000 VDWAALS = -46.6564 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12560 TIME(PS) = 12.560 TEMP(K) = 303.26 PRESS = 0.0 Etot = 445.5231 EKtot = 160.9062 EPtot = 284.6169 BOND = 72.1778 ANGLE = 93.1932 DIHED = 111.9308 1-4 NB = 53.4911 1-4 EEL = 0.0000 VDWAALS = -46.1760 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12570 TIME(PS) = 12.570 TEMP(K) = 333.33 PRESS = 0.0 Etot = 447.5071 EKtot = 176.8576 EPtot = 270.6495 BOND = 53.5124 ANGLE = 92.4510 DIHED = 107.3013 1-4 NB = 57.9753 1-4 EEL = 0.0000 VDWAALS = -40.5906 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12580 TIME(PS) = 12.580 TEMP(K) = 284.96 PRESS = 0.0 Etot = 445.6549 EKtot = 151.1950 EPtot = 294.4599 BOND = 68.9253 ANGLE = 96.1553 DIHED = 108.3816 1-4 NB = 62.6201 1-4 EEL = 0.0000 VDWAALS = -41.6225 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12590 TIME(PS) = 12.590 TEMP(K) = 282.68 PRESS = 0.0 Etot = 449.4776 EKtot = 149.9846 EPtot = 299.4930 BOND = 65.2897 ANGLE = 104.1642 DIHED = 108.5818 1-4 NB = 56.3452 1-4 EEL = 0.0000 VDWAALS = -34.8878 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12600 TIME(PS) = 12.600 TEMP(K) = 278.65 PRESS = 0.0 Etot = 445.4123 EKtot = 147.8466 EPtot = 297.5656 BOND = 70.1348 ANGLE = 108.6433 DIHED = 108.0527 1-4 NB = 53.4862 1-4 EEL = 0.0000 VDWAALS = -42.7514 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12610 TIME(PS) = 12.610 TEMP(K) = 299.23 PRESS = 0.0 Etot = 442.6004 EKtot = 158.7637 EPtot = 283.8367 BOND = 49.0215 ANGLE = 107.4291 DIHED = 110.3835 1-4 NB = 54.0027 1-4 EEL = 0.0000 VDWAALS = -37.0001 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12620 TIME(PS) = 12.620 TEMP(K) = 300.51 PRESS = 0.0 Etot = 440.0722 EKtot = 159.4455 EPtot = 280.6267 BOND = 63.4706 ANGLE = 93.5411 DIHED = 111.7413 1-4 NB = 53.9814 1-4 EEL = 0.0000 VDWAALS = -42.1077 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12630 TIME(PS) = 12.630 TEMP(K) = 282.74 PRESS = 0.0 Etot = 444.3382 EKtot = 150.0151 EPtot = 294.3231 BOND = 71.5205 ANGLE = 98.3785 DIHED = 114.2543 1-4 NB = 50.8212 1-4 EEL = 0.0000 VDWAALS = -40.6514 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12640 TIME(PS) = 12.640 TEMP(K) = 283.87 PRESS = 0.0 Etot = 446.6768 EKtot = 150.6152 EPtot = 296.0616 BOND = 70.5660 ANGLE = 99.2935 DIHED = 114.0786 1-4 NB = 53.7738 1-4 EEL = 0.0000 VDWAALS = -41.6503 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12650 TIME(PS) = 12.650 TEMP(K) = 298.68 PRESS = 0.0 Etot = 445.0001 EKtot = 158.4724 EPtot = 286.5277 BOND = 56.4344 ANGLE = 109.5342 DIHED = 113.0861 1-4 NB = 53.3198 1-4 EEL = 0.0000 VDWAALS = -45.8468 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12660 TIME(PS) = 12.660 TEMP(K) = 298.98 PRESS = 0.0 Etot = 440.4462 EKtot = 158.6349 EPtot = 281.8112 BOND = 60.6628 ANGLE = 93.5310 DIHED = 114.3439 1-4 NB = 56.5917 1-4 EEL = 0.0000 VDWAALS = -43.3181 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12670 TIME(PS) = 12.670 TEMP(K) = 293.10 PRESS = 0.0 Etot = 441.8483 EKtot = 155.5136 EPtot = 286.3347 BOND = 62.3845 ANGLE = 97.8949 DIHED = 113.4895 1-4 NB = 55.4477 1-4 EEL = 0.0000 VDWAALS = -42.8819 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12680 TIME(PS) = 12.680 TEMP(K) = 278.00 PRESS = 0.0 Etot = 444.0961 EKtot = 147.5031 EPtot = 296.5930 BOND = 64.9921 ANGLE = 95.7351 DIHED = 117.4745 1-4 NB = 59.0176 1-4 EEL = 0.0000 VDWAALS = -40.6262 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12690 TIME(PS) = 12.690 TEMP(K) = 296.04 PRESS = 0.0 Etot = 442.3378 EKtot = 157.0750 EPtot = 285.2628 BOND = 67.6233 ANGLE = 91.7706 DIHED = 113.1556 1-4 NB = 57.6800 1-4 EEL = 0.0000 VDWAALS = -44.9667 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12700 TIME(PS) = 12.700 TEMP(K) = 283.29 PRESS = 0.0 Etot = 438.2399 EKtot = 150.3087 EPtot = 287.9312 BOND = 62.0146 ANGLE = 94.0466 DIHED = 117.9174 1-4 NB = 56.2017 1-4 EEL = 0.0000 VDWAALS = -42.2492 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12710 TIME(PS) = 12.710 TEMP(K) = 291.70 PRESS = 0.0 Etot = 439.2354 EKtot = 154.7719 EPtot = 284.4635 BOND = 63.1676 ANGLE = 95.2004 DIHED = 112.7724 1-4 NB = 55.9699 1-4 EEL = 0.0000 VDWAALS = -42.6468 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12720 TIME(PS) = 12.720 TEMP(K) = 292.77 PRESS = 0.0 Etot = 440.8527 EKtot = 155.3389 EPtot = 285.5137 BOND = 59.3976 ANGLE = 101.6376 DIHED = 113.8525 1-4 NB = 54.8079 1-4 EEL = 0.0000 VDWAALS = -44.1818 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12730 TIME(PS) = 12.730 TEMP(K) = 292.05 PRESS = 0.0 Etot = 442.8471 EKtot = 154.9538 EPtot = 287.8933 BOND = 66.5625 ANGLE = 90.7543 DIHED = 116.8741 1-4 NB = 56.5280 1-4 EEL = 0.0000 VDWAALS = -42.8256 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12740 TIME(PS) = 12.740 TEMP(K) = 298.22 PRESS = 0.0 Etot = 448.5221 EKtot = 158.2320 EPtot = 290.2901 BOND = 70.4129 ANGLE = 93.1434 DIHED = 116.1039 1-4 NB = 54.6777 1-4 EEL = 0.0000 VDWAALS = -44.0479 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12750 TIME(PS) = 12.750 TEMP(K) = 272.60 PRESS = 0.0 Etot = 449.7465 EKtot = 144.6368 EPtot = 305.1097 BOND = 68.9967 ANGLE = 112.3054 DIHED = 115.2636 1-4 NB = 54.6129 1-4 EEL = 0.0000 VDWAALS = -46.0688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12760 TIME(PS) = 12.760 TEMP(K) = 304.60 PRESS = 0.0 Etot = 450.6571 EKtot = 161.6157 EPtot = 289.0414 BOND = 63.7610 ANGLE = 106.7109 DIHED = 113.3916 1-4 NB = 51.9166 1-4 EEL = 0.0000 VDWAALS = -46.7386 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12770 TIME(PS) = 12.770 TEMP(K) = 295.09 PRESS = 0.0 Etot = 450.3926 EKtot = 156.5688 EPtot = 293.8239 BOND = 63.3343 ANGLE = 107.0350 DIHED = 114.5780 1-4 NB = 54.6197 1-4 EEL = 0.0000 VDWAALS = -45.7431 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12780 TIME(PS) = 12.780 TEMP(K) = 277.65 PRESS = 0.0 Etot = 450.0492 EKtot = 147.3143 EPtot = 302.7349 BOND = 64.5678 ANGLE = 118.4968 DIHED = 112.4214 1-4 NB = 54.1341 1-4 EEL = 0.0000 VDWAALS = -46.8853 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12790 TIME(PS) = 12.790 TEMP(K) = 296.89 PRESS = 0.0 Etot = 450.7263 EKtot = 157.5215 EPtot = 293.2048 BOND = 74.7816 ANGLE = 92.6365 DIHED = 117.9732 1-4 NB = 53.8677 1-4 EEL = 0.0000 VDWAALS = -46.0542 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12800 TIME(PS) = 12.800 TEMP(K) = 298.33 PRESS = 0.0 Etot = 450.0697 EKtot = 158.2904 EPtot = 291.7793 BOND = 71.2800 ANGLE = 95.6984 DIHED = 117.1752 1-4 NB = 54.6060 1-4 EEL = 0.0000 VDWAALS = -46.9804 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12810 TIME(PS) = 12.810 TEMP(K) = 335.50 PRESS = 0.0 Etot = 453.4097 EKtot = 178.0101 EPtot = 275.3996 BOND = 63.6933 ANGLE = 81.6868 DIHED = 114.1358 1-4 NB = 57.3179 1-4 EEL = 0.0000 VDWAALS = -41.4340 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12820 TIME(PS) = 12.820 TEMP(K) = 333.59 PRESS = 0.0 Etot = 450.7279 EKtot = 176.9946 EPtot = 273.7332 BOND = 56.5750 ANGLE = 89.7523 DIHED = 113.2442 1-4 NB = 57.8489 1-4 EEL = 0.0000 VDWAALS = -43.6873 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12830 TIME(PS) = 12.830 TEMP(K) = 329.29 PRESS = 0.0 Etot = 449.9738 EKtot = 174.7170 EPtot = 275.2568 BOND = 65.3815 ANGLE = 88.4963 DIHED = 109.8176 1-4 NB = 55.9902 1-4 EEL = 0.0000 VDWAALS = -44.4289 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12840 TIME(PS) = 12.840 TEMP(K) = 314.47 PRESS = 0.0 Etot = 449.7646 EKtot = 166.8528 EPtot = 282.9118 BOND = 63.6254 ANGLE = 91.6037 DIHED = 115.6396 1-4 NB = 53.8520 1-4 EEL = 0.0000 VDWAALS = -41.8090 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12850 TIME(PS) = 12.850 TEMP(K) = 314.63 PRESS = 0.0 Etot = 450.8672 EKtot = 166.9369 EPtot = 283.9303 BOND = 60.7750 ANGLE = 98.2852 DIHED = 113.2813 1-4 NB = 53.3838 1-4 EEL = 0.0000 VDWAALS = -41.7950 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12860 TIME(PS) = 12.860 TEMP(K) = 318.98 PRESS = 0.0 Etot = 447.9748 EKtot = 169.2465 EPtot = 278.7283 BOND = 63.9628 ANGLE = 84.7918 DIHED = 119.4377 1-4 NB = 53.8521 1-4 EEL = 0.0000 VDWAALS = -43.3161 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12870 TIME(PS) = 12.870 TEMP(K) = 309.15 PRESS = 0.0 Etot = 449.1444 EKtot = 164.0263 EPtot = 285.1182 BOND = 60.7901 ANGLE = 95.7041 DIHED = 116.2074 1-4 NB = 55.6094 1-4 EEL = 0.0000 VDWAALS = -43.1928 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12880 TIME(PS) = 12.880 TEMP(K) = 308.39 PRESS = 0.0 Etot = 450.2922 EKtot = 163.6275 EPtot = 286.6646 BOND = 62.5466 ANGLE = 86.2345 DIHED = 117.0036 1-4 NB = 58.9052 1-4 EEL = 0.0000 VDWAALS = -38.0253 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12890 TIME(PS) = 12.890 TEMP(K) = 286.85 PRESS = 0.0 Etot = 449.8792 EKtot = 152.1960 EPtot = 297.6832 BOND = 66.1902 ANGLE = 97.8880 DIHED = 119.9296 1-4 NB = 57.7225 1-4 EEL = 0.0000 VDWAALS = -44.0472 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12900 TIME(PS) = 12.900 TEMP(K) = 303.01 PRESS = 0.0 Etot = 450.4018 EKtot = 160.7724 EPtot = 289.6294 BOND = 64.8763 ANGLE = 92.6284 DIHED = 116.0830 1-4 NB = 57.0569 1-4 EEL = 0.0000 VDWAALS = -41.0151 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12910 TIME(PS) = 12.910 TEMP(K) = 292.85 PRESS = 0.0 Etot = 449.1569 EKtot = 155.3790 EPtot = 293.7779 BOND = 60.9337 ANGLE = 105.3536 DIHED = 117.8500 1-4 NB = 53.6422 1-4 EEL = 0.0000 VDWAALS = -44.0017 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12920 TIME(PS) = 12.920 TEMP(K) = 295.58 PRESS = 0.0 Etot = 449.8141 EKtot = 156.8285 EPtot = 292.9856 BOND = 65.2718 ANGLE = 100.0549 DIHED = 113.3270 1-4 NB = 54.8619 1-4 EEL = 0.0000 VDWAALS = -40.5300 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12930 TIME(PS) = 12.930 TEMP(K) = 289.17 PRESS = 0.0 Etot = 448.7386 EKtot = 153.4254 EPtot = 295.3132 BOND = 67.1952 ANGLE = 103.8345 DIHED = 116.5895 1-4 NB = 53.5928 1-4 EEL = 0.0000 VDWAALS = -45.8988 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12940 TIME(PS) = 12.940 TEMP(K) = 304.42 PRESS = 0.0 Etot = 450.5796 EKtot = 161.5197 EPtot = 289.0599 BOND = 64.3105 ANGLE = 100.9085 DIHED = 114.8100 1-4 NB = 55.3606 1-4 EEL = 0.0000 VDWAALS = -46.3297 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12950 TIME(PS) = 12.950 TEMP(K) = 284.38 PRESS = 0.0 Etot = 454.6511 EKtot = 150.8884 EPtot = 303.7628 BOND = 72.4255 ANGLE = 95.4834 DIHED = 122.4859 1-4 NB = 57.5909 1-4 EEL = 0.0000 VDWAALS = -44.2230 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12960 TIME(PS) = 12.960 TEMP(K) = 299.90 PRESS = 0.0 Etot = 453.4586 EKtot = 159.1201 EPtot = 294.3385 BOND = 65.8164 ANGLE = 104.6746 DIHED = 114.7742 1-4 NB = 54.4325 1-4 EEL = 0.0000 VDWAALS = -45.3592 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12970 TIME(PS) = 12.970 TEMP(K) = 297.02 PRESS = 0.0 Etot = 453.1278 EKtot = 157.5946 EPtot = 295.5332 BOND = 62.6210 ANGLE = 103.3339 DIHED = 118.4350 1-4 NB = 55.9191 1-4 EEL = 0.0000 VDWAALS = -44.7757 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12980 TIME(PS) = 12.980 TEMP(K) = 274.07 PRESS = 0.0 Etot = 451.5811 EKtot = 145.4178 EPtot = 306.1633 BOND = 71.9688 ANGLE = 103.2925 DIHED = 122.7269 1-4 NB = 53.4754 1-4 EEL = 0.0000 VDWAALS = -45.3003 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12990 TIME(PS) = 12.990 TEMP(K) = 288.59 PRESS = 0.0 Etot = 456.0630 EKtot = 153.1179 EPtot = 302.9451 BOND = 69.6598 ANGLE = 104.2633 DIHED = 121.4819 1-4 NB = 51.5855 1-4 EEL = 0.0000 VDWAALS = -44.0454 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2097 KE Rot = 1.2373 C.O.M. Vel = 0.018871 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 13000 TIME(PS) = 13.000 TEMP(K) = 293.87 PRESS = 0.0 Etot = 449.7237 EKtot = 155.9214 EPtot = 293.8023 BOND = 59.0228 ANGLE = 108.3201 DIHED = 118.9946 1-4 NB = 51.5642 1-4 EEL = 0.0000 VDWAALS = -44.0994 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13010 TIME(PS) = 13.010 TEMP(K) = 304.42 PRESS = 0.0 Etot = 447.4334 EKtot = 161.5181 EPtot = 285.9153 BOND = 58.3539 ANGLE = 99.4007 DIHED = 118.2675 1-4 NB = 56.4022 1-4 EEL = 0.0000 VDWAALS = -46.5090 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13020 TIME(PS) = 13.020 TEMP(K) = 284.98 PRESS = 0.0 Etot = 444.3763 EKtot = 151.2072 EPtot = 293.1691 BOND = 61.5076 ANGLE = 97.0442 DIHED = 122.1872 1-4 NB = 56.0385 1-4 EEL = 0.0000 VDWAALS = -43.6084 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13030 TIME(PS) = 13.030 TEMP(K) = 298.34 PRESS = 0.0 Etot = 443.1901 EKtot = 158.2920 EPtot = 284.8981 BOND = 71.9315 ANGLE = 87.1078 DIHED = 117.3086 1-4 NB = 54.1914 1-4 EEL = 0.0000 VDWAALS = -45.6412 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13040 TIME(PS) = 13.040 TEMP(K) = 289.83 PRESS = 0.0 Etot = 442.4729 EKtot = 153.7758 EPtot = 288.6971 BOND = 66.7044 ANGLE = 93.7807 DIHED = 119.3400 1-4 NB = 54.8064 1-4 EEL = 0.0000 VDWAALS = -45.9345 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13050 TIME(PS) = 13.050 TEMP(K) = 300.53 PRESS = 0.0 Etot = 440.4945 EKtot = 159.4574 EPtot = 281.0372 BOND = 62.8664 ANGLE = 87.7072 DIHED = 118.6647 1-4 NB = 56.5257 1-4 EEL = 0.0000 VDWAALS = -44.7268 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13060 TIME(PS) = 13.060 TEMP(K) = 296.83 PRESS = 0.0 Etot = 440.2982 EKtot = 157.4918 EPtot = 282.8064 BOND = 58.1262 ANGLE = 92.8343 DIHED = 119.9937 1-4 NB = 57.6754 1-4 EEL = 0.0000 VDWAALS = -45.8233 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13070 TIME(PS) = 13.070 TEMP(K) = 300.88 PRESS = 0.0 Etot = 440.0273 EKtot = 159.6436 EPtot = 280.3837 BOND = 58.5384 ANGLE = 91.7683 DIHED = 116.2162 1-4 NB = 58.1810 1-4 EEL = 0.0000 VDWAALS = -44.3202 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13080 TIME(PS) = 13.080 TEMP(K) = 263.35 PRESS = 0.0 Etot = 440.9768 EKtot = 139.7296 EPtot = 301.2472 BOND = 63.3728 ANGLE = 102.0728 DIHED = 116.1931 1-4 NB = 60.0743 1-4 EEL = 0.0000 VDWAALS = -40.4658 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13090 TIME(PS) = 13.090 TEMP(K) = 280.71 PRESS = 0.0 Etot = 443.8875 EKtot = 148.9376 EPtot = 294.9499 BOND = 62.5677 ANGLE = 100.4414 DIHED = 114.3425 1-4 NB = 60.7645 1-4 EEL = 0.0000 VDWAALS = -43.1662 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13100 TIME(PS) = 13.100 TEMP(K) = 302.01 PRESS = 0.0 Etot = 443.0981 EKtot = 160.2390 EPtot = 282.8592 BOND = 63.3157 ANGLE = 88.1133 DIHED = 113.0244 1-4 NB = 59.9695 1-4 EEL = 0.0000 VDWAALS = -41.5638 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13110 TIME(PS) = 13.110 TEMP(K) = 303.29 PRESS = 0.0 Etot = 444.0308 EKtot = 160.9198 EPtot = 283.1109 BOND = 57.8076 ANGLE = 95.5160 DIHED = 113.8502 1-4 NB = 58.3386 1-4 EEL = 0.0000 VDWAALS = -42.4014 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13120 TIME(PS) = 13.120 TEMP(K) = 297.90 PRESS = 0.0 Etot = 443.0397 EKtot = 158.0613 EPtot = 284.9784 BOND = 64.8478 ANGLE = 92.1796 DIHED = 114.9841 1-4 NB = 57.1211 1-4 EEL = 0.0000 VDWAALS = -44.1542 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13130 TIME(PS) = 13.130 TEMP(K) = 324.05 PRESS = 0.0 Etot = 445.5451 EKtot = 171.9369 EPtot = 273.6081 BOND = 59.8105 ANGLE = 88.6580 DIHED = 114.7802 1-4 NB = 56.1636 1-4 EEL = 0.0000 VDWAALS = -45.8042 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13140 TIME(PS) = 13.140 TEMP(K) = 289.73 PRESS = 0.0 Etot = 446.1436 EKtot = 153.7262 EPtot = 292.4173 BOND = 70.1123 ANGLE = 94.3828 DIHED = 117.0263 1-4 NB = 54.6527 1-4 EEL = 0.0000 VDWAALS = -43.7568 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13150 TIME(PS) = 13.150 TEMP(K) = 296.16 PRESS = 0.0 Etot = 443.8211 EKtot = 157.1355 EPtot = 286.6855 BOND = 68.8318 ANGLE = 98.0302 DIHED = 115.2247 1-4 NB = 51.1955 1-4 EEL = 0.0000 VDWAALS = -46.5967 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13160 TIME(PS) = 13.160 TEMP(K) = 314.84 PRESS = 0.0 Etot = 443.0411 EKtot = 167.0499 EPtot = 275.9912 BOND = 60.9225 ANGLE = 91.3397 DIHED = 116.2134 1-4 NB = 51.5020 1-4 EEL = 0.0000 VDWAALS = -43.9863 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13170 TIME(PS) = 13.170 TEMP(K) = 311.91 PRESS = 0.0 Etot = 444.6280 EKtot = 165.4922 EPtot = 279.1358 BOND = 61.9912 ANGLE = 97.8626 DIHED = 112.9164 1-4 NB = 53.0358 1-4 EEL = 0.0000 VDWAALS = -46.6701 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13180 TIME(PS) = 13.180 TEMP(K) = 291.31 PRESS = 0.0 Etot = 445.4001 EKtot = 154.5626 EPtot = 290.8375 BOND = 68.2814 ANGLE = 93.6434 DIHED = 114.7652 1-4 NB = 56.5255 1-4 EEL = 0.0000 VDWAALS = -42.3779 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13190 TIME(PS) = 13.190 TEMP(K) = 305.90 PRESS = 0.0 Etot = 444.8007 EKtot = 162.3024 EPtot = 282.4983 BOND = 70.6291 ANGLE = 88.8223 DIHED = 113.2346 1-4 NB = 54.6823 1-4 EEL = 0.0000 VDWAALS = -44.8701 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13200 TIME(PS) = 13.200 TEMP(K) = 282.24 PRESS = 0.0 Etot = 442.8786 EKtot = 149.7532 EPtot = 293.1254 BOND = 69.9739 ANGLE = 92.2692 DIHED = 112.7497 1-4 NB = 57.4931 1-4 EEL = 0.0000 VDWAALS = -39.3605 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13210 TIME(PS) = 13.210 TEMP(K) = 285.36 PRESS = 0.0 Etot = 443.8917 EKtot = 151.4084 EPtot = 292.4833 BOND = 56.9998 ANGLE = 101.8947 DIHED = 112.7675 1-4 NB = 57.7433 1-4 EEL = 0.0000 VDWAALS = -36.9220 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13220 TIME(PS) = 13.220 TEMP(K) = 287.46 PRESS = 0.0 Etot = 441.6523 EKtot = 152.5203 EPtot = 289.1320 BOND = 60.5904 ANGLE = 95.6586 DIHED = 113.0110 1-4 NB = 56.7970 1-4 EEL = 0.0000 VDWAALS = -36.9251 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13230 TIME(PS) = 13.230 TEMP(K) = 256.47 PRESS = 0.0 Etot = 445.5813 EKtot = 136.0792 EPtot = 309.5021 BOND = 78.7407 ANGLE = 101.1542 DIHED = 114.3270 1-4 NB = 55.2864 1-4 EEL = 0.0000 VDWAALS = -40.0062 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13240 TIME(PS) = 13.240 TEMP(K) = 273.48 PRESS = 0.0 Etot = 446.5054 EKtot = 145.1037 EPtot = 301.4017 BOND = 75.1440 ANGLE = 99.1717 DIHED = 111.5656 1-4 NB = 53.0612 1-4 EEL = 0.0000 VDWAALS = -37.5408 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13250 TIME(PS) = 13.250 TEMP(K) = 276.24 PRESS = 0.0 Etot = 448.4465 EKtot = 146.5678 EPtot = 301.8787 BOND = 73.0870 ANGLE = 98.4901 DIHED = 111.2739 1-4 NB = 53.9079 1-4 EEL = 0.0000 VDWAALS = -34.8802 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13260 TIME(PS) = 13.260 TEMP(K) = 301.06 PRESS = 0.0 Etot = 450.9746 EKtot = 159.7354 EPtot = 291.2392 BOND = 62.3804 ANGLE = 101.4587 DIHED = 111.7058 1-4 NB = 54.5340 1-4 EEL = 0.0000 VDWAALS = -38.8397 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13270 TIME(PS) = 13.270 TEMP(K) = 302.70 PRESS = 0.0 Etot = 451.7736 EKtot = 160.6086 EPtot = 291.1650 BOND = 61.9982 ANGLE = 99.8854 DIHED = 112.4503 1-4 NB = 53.9907 1-4 EEL = 0.0000 VDWAALS = -37.1596 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13280 TIME(PS) = 13.280 TEMP(K) = 309.96 PRESS = 0.0 Etot = 455.6083 EKtot = 164.4613 EPtot = 291.1470 BOND = 65.6967 ANGLE = 107.0334 DIHED = 112.0860 1-4 NB = 50.1680 1-4 EEL = 0.0000 VDWAALS = -43.8370 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13290 TIME(PS) = 13.290 TEMP(K) = 304.76 PRESS = 0.0 Etot = 455.2518 EKtot = 161.6972 EPtot = 293.5545 BOND = 74.9861 ANGLE = 100.4524 DIHED = 113.0989 1-4 NB = 49.2576 1-4 EEL = 0.0000 VDWAALS = -44.2404 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13300 TIME(PS) = 13.300 TEMP(K) = 302.35 PRESS = 0.0 Etot = 452.5965 EKtot = 160.4192 EPtot = 292.1772 BOND = 66.3638 ANGLE = 107.5320 DIHED = 112.8747 1-4 NB = 51.1755 1-4 EEL = 0.0000 VDWAALS = -45.7688 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13310 TIME(PS) = 13.310 TEMP(K) = 302.85 PRESS = 0.0 Etot = 453.7256 EKtot = 160.6878 EPtot = 293.0378 BOND = 66.9096 ANGLE = 102.0160 DIHED = 115.0137 1-4 NB = 52.2998 1-4 EEL = 0.0000 VDWAALS = -43.2013 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13320 TIME(PS) = 13.320 TEMP(K) = 324.98 PRESS = 0.0 Etot = 453.9399 EKtot = 172.4287 EPtot = 281.5112 BOND = 60.4959 ANGLE = 100.5058 DIHED = 112.6436 1-4 NB = 51.5052 1-4 EEL = 0.0000 VDWAALS = -43.6393 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13330 TIME(PS) = 13.330 TEMP(K) = 306.05 PRESS = 0.0 Etot = 451.6156 EKtot = 162.3826 EPtot = 289.2331 BOND = 70.5682 ANGLE = 87.8443 DIHED = 116.6406 1-4 NB = 52.8253 1-4 EEL = 0.0000 VDWAALS = -38.6453 EELEC = 0.0000 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------