------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 08/17/2004 at 15:06:48 [-O]verwriting output File Assignments: | MDIN: md_qmmm.in | MDOUT: md_qmmm.out |INPCRD: NMA_min_qmmm.crd | PARM: NMA.prmtop |RESTRT: NMA_md_qmmm.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: NMA_md_qmmm.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 300K constant temp QMMMMD &cntrl imin=0, ntb=0 cut=20, fcap=1.5, tempi=300.0, temp0=300.0, ntt=3, gamma_ln=1.0, nstlim=1000, dt=0.001, ntpr=1, ntwx=1, ifqt=1, nqt=12, idc=0, / 1 2 3 4 5 6 7 8 9 10 11 12 END END -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | New format PARM file being parsed. | Version = 1.000 Date = 08/13/04 Time = 16:17:36 NATOM = 1239 NTYPES = 9 NBONH = 1234 MBONA = 4 NTHETH = 14 MTHETA = 4 NPHIH = 21 MPHIA = 3 NHPARM = 0 NPARM = 0 NNB = 1682 NRES = 411 NBONA = 4 NTHETA = 4 NPHIA = 3 NUMBND = 9 NUMANG = 10 NPTRA = 7 NATYP = 9 NPHB = 1 IFBOX = 0 NMXRS = 6 IFCAP = 1 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 30946 | Hollerith 9347 | Integer 46683 | Max Pairs 766941 | Max Rstack 62390 | Max Istack 6195 | Total 3968 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 1, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 20.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000, 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 Water cap: ivcap = 0, natcap = 12 fcap = 1.50000, cutcap = 15.00000 xcap = 2.71135, ycap = 1.22332, zcap = -1.12736 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 409 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NB-update: NPAIRS = 653004 HBPAIR = 283680 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 305.74 PRESS = 0.0 Etot = -3525.1146 EKtot = 1127.3405 EPtot = -4652.4551 BOND = 343.7005 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 982.1865 EELEC = -5917.1502 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -61.1920 ------------------------------------------------------------------------------ NSTEP = 1 TIME(PS) = 0.001 TEMP(K) = 305.75 PRESS = 0.0 Etot = -3525.0931 EKtot = 1127.3620 EPtot = -4652.4551 BOND = 343.7005 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 982.1865 EELEC = -5917.1502 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -61.1920 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 0.002 TEMP(K) = 256.06 PRESS = 0.0 Etot = -3468.8047 EKtot = 944.1412 EPtot = -4412.9459 BOND = 580.9662 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 984.4708 EELEC = -5918.1946 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.1884 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 0.003 TEMP(K) = 232.57 PRESS = 0.0 Etot = -3476.1863 EKtot = 857.5484 EPtot = -4333.7347 BOND = 649.3073 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 987.7195 EELEC = -5912.9071 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8544 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 0.004 TEMP(K) = 233.12 PRESS = 0.0 Etot = -3496.2063 EKtot = 859.5734 EPtot = -4355.7798 BOND = 604.5540 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 991.7148 EELEC = -5895.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1607 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 0.005 TEMP(K) = 213.10 PRESS = 0.0 Etot = -3456.9697 EKtot = 785.7563 EPtot = -4242.7260 BOND = 685.9680 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 996.4180 EELEC = -5869.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8434 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 0.006 TEMP(K) = 237.58 PRESS = 0.0 Etot = -3502.0112 EKtot = 876.0057 EPtot = -4378.0169 BOND = 513.5993 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1001.7339 EELEC = -5837.8356 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5145 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 0.007 TEMP(K) = 206.88 PRESS = 0.0 Etot = -3471.9817 EKtot = 762.8207 EPtot = -4234.8024 BOND = 616.6378 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1007.7231 EELEC = -5804.9451 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.2182 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 0.008 TEMP(K) = 191.01 PRESS = 0.0 Etot = -3454.1503 EKtot = 704.2974 EPtot = -4158.4477 BOND = 645.4796 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1014.3218 EELEC = -5765.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7930 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 0.009 TEMP(K) = 227.78 PRESS = 0.0 Etot = -3510.5571 EKtot = 839.8817 EPtot = -4350.4388 BOND = 398.2392 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1021.5451 EELEC = -5717.4169 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.8063 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 190.01 PRESS = 0.0 Etot = -3465.6641 EKtot = 700.6131 EPtot = -4166.2772 BOND = 528.7577 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1029.2383 EELEC = -5669.5299 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.7432 ------------------------------------------------------------------------------ NSTEP = 11 TIME(PS) = 0.011 TEMP(K) = 165.89 PRESS = 0.0 Etot = -3476.0145 EKtot = 611.6763 EPtot = -4087.6907 BOND = 560.5855 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1037.3171 EELEC = -5628.7497 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8437 ------------------------------------------------------------------------------ NSTEP = 12 TIME(PS) = 0.012 TEMP(K) = 147.17 PRESS = 0.0 Etot = -3483.4691 EKtot = 542.6386 EPtot = -4026.1077 BOND = 585.3830 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1045.5054 EELEC = -5599.7009 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2952 ------------------------------------------------------------------------------ NSTEP = 13 TIME(PS) = 0.013 TEMP(K) = 129.06 PRESS = 0.0 Etot = -3443.3783 EKtot = 475.8642 EPtot = -3919.2425 BOND = 666.0229 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1053.8793 EELEC = -5582.9004 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2442 ------------------------------------------------------------------------------ NSTEP = 14 TIME(PS) = 0.014 TEMP(K) = 182.66 PRESS = 0.0 Etot = -3501.4944 EKtot = 673.5161 EPtot = -4175.0105 BOND = 392.1598 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1062.4273 EELEC = -5574.1542 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4434 ------------------------------------------------------------------------------ NSTEP = 15 TIME(PS) = 0.015 TEMP(K) = 172.60 PRESS = 0.0 Etot = -3477.4353 EKtot = 636.4293 EPtot = -4113.8646 BOND = 447.7169 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1071.1155 EELEC = -5576.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.7117 ------------------------------------------------------------------------------ NSTEP = 16 TIME(PS) = 0.016 TEMP(K) = 150.17 PRESS = 0.0 Etot = -3452.3011 EKtot = 553.7074 EPtot = -4006.0085 BOND = 562.0417 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1079.7078 EELEC = -5591.9007 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8572 ------------------------------------------------------------------------------ NSTEP = 17 TIME(PS) = 0.017 TEMP(K) = 176.23 PRESS = 0.0 Etot = -3495.5680 EKtot = 649.8053 EPtot = -4145.3733 BOND = 438.1292 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1087.9883 EELEC = -5616.6172 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8736 ------------------------------------------------------------------------------ NSTEP = 18 TIME(PS) = 0.018 TEMP(K) = 158.18 PRESS = 0.0 Etot = -3455.0063 EKtot = 583.2333 EPtot = -4038.2396 BOND = 567.9839 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1095.8597 EELEC = -5648.9125 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.1707 ------------------------------------------------------------------------------ NSTEP = 19 TIME(PS) = 0.019 TEMP(K) = 168.46 PRESS = 0.0 Etot = -3478.4319 EKtot = 621.1512 EPtot = -4099.5831 BOND = 530.6519 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1103.2999 EELEC = -5681.5638 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.9711 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 0.020 TEMP(K) = 157.02 PRESS = 0.0 Etot = -3482.1893 EKtot = 578.9785 EPtot = -4061.1678 BOND = 594.8295 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1110.3689 EELEC = -5714.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.0061 ------------------------------------------------------------------------------ NSTEP = 21 TIME(PS) = 0.021 TEMP(K) = 129.50 PRESS = 0.0 Etot = -3434.5346 EKtot = 477.5074 EPtot = -3912.0419 BOND = 769.5517 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1116.6453 EELEC = -5745.3580 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.8809 ------------------------------------------------------------------------------ NSTEP = 22 TIME(PS) = 0.022 TEMP(K) = 187.93 PRESS = 0.0 Etot = -3490.5051 EKtot = 692.9562 EPtot = -4183.4614 BOND = 519.4593 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1122.1031 EELEC = -5771.6530 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3708 ------------------------------------------------------------------------------ NSTEP = 23 TIME(PS) = 0.023 TEMP(K) = 199.45 PRESS = 0.0 Etot = -3473.2091 EKtot = 735.4079 EPtot = -4208.6171 BOND = 512.4161 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1126.8320 EELEC = -5794.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2460 ------------------------------------------------------------------------------ NSTEP = 24 TIME(PS) = 0.024 TEMP(K) = 183.61 PRESS = 0.0 Etot = -3451.8127 EKtot = 677.0174 EPtot = -4128.8301 BOND = 602.5883 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1130.8404 EELEC = -5809.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.1018 ------------------------------------------------------------------------------ NSTEP = 25 TIME(PS) = 0.025 TEMP(K) = 185.81 PRESS = 0.0 Etot = -3482.9624 EKtot = 685.1111 EPtot = -4168.0735 BOND = 559.2477 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1134.0968 EELEC = -5808.0654 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3526 ------------------------------------------------------------------------------ NB-update: NPAIRS = 653067 HBPAIR = 283708 NSTEP = 26 TIME(PS) = 0.026 TEMP(K) = 153.38 PRESS = 0.0 Etot = -3435.7152 EKtot = 565.5297 EPtot = -4001.2449 BOND = 711.6784 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1136.2579 EELEC = -5795.3434 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.8378 ------------------------------------------------------------------------------ NSTEP = 27 TIME(PS) = 0.027 TEMP(K) = 180.23 PRESS = 0.0 Etot = -3467.9051 EKtot = 664.5373 EPtot = -4132.4424 BOND = 557.7691 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1137.5741 EELEC = -5773.7873 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9984 ------------------------------------------------------------------------------ NSTEP = 28 TIME(PS) = 0.028 TEMP(K) = 187.11 PRESS = 0.0 Etot = -3478.2989 EKtot = 689.9037 EPtot = -4168.2026 BOND = 501.6187 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1137.9341 EELEC = -5754.2807 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.4747 ------------------------------------------------------------------------------ NSTEP = 29 TIME(PS) = 0.029 TEMP(K) = 150.55 PRESS = 0.0 Etot = -3425.1542 EKtot = 555.1074 EPtot = -3980.2616 BOND = 672.3110 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1137.4561 EELEC = -5737.6121 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.4165 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 0.030 TEMP(K) = 183.62 PRESS = 0.0 Etot = -3468.7405 EKtot = 677.0664 EPtot = -4145.8069 BOND = 488.4627 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1136.3156 EELEC = -5719.0961 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.4891 ------------------------------------------------------------------------------ NSTEP = 31 TIME(PS) = 0.031 TEMP(K) = 189.93 PRESS = 0.0 Etot = -3448.6969 EKtot = 700.3052 EPtot = -4149.0021 BOND = 471.8532 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1134.4300 EELEC = -5704.1295 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.1559 ------------------------------------------------------------------------------ NSTEP = 32 TIME(PS) = 0.032 TEMP(K) = 190.06 PRESS = 0.0 Etot = -3440.2481 EKtot = 700.8034 EPtot = -4141.0515 BOND = 477.8632 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1131.8200 EELEC = -5699.4527 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.2821 ------------------------------------------------------------------------------ NSTEP = 33 TIME(PS) = 0.033 TEMP(K) = 189.87 PRESS = 0.0 Etot = -3470.8413 EKtot = 700.0930 EPtot = -4170.9344 BOND = 457.9667 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1128.4307 EELEC = -5705.8439 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.4879 ------------------------------------------------------------------------------ NSTEP = 34 TIME(PS) = 0.034 TEMP(K) = 135.65 PRESS = 0.0 Etot = -3412.5885 EKtot = 500.1593 EPtot = -3912.7477 BOND = 732.3435 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1124.2444 EELEC = -5717.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.7594 ------------------------------------------------------------------------------ NSTEP = 35 TIME(PS) = 0.035 TEMP(K) = 158.96 PRESS = 0.0 Etot = -3444.6309 EKtot = 586.1223 EPtot = -4030.7531 BOND = 624.3402 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1119.2671 EELEC = -5722.1594 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.2011 ------------------------------------------------------------------------------ NSTEP = 36 TIME(PS) = 0.036 TEMP(K) = 186.85 PRESS = 0.0 Etot = -3462.2433 EKtot = 688.9488 EPtot = -4151.1921 BOND = 507.2152 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1113.5709 EELEC = -5719.0193 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.9590 ------------------------------------------------------------------------------ NSTEP = 37 TIME(PS) = 0.037 TEMP(K) = 167.08 PRESS = 0.0 Etot = -3420.7373 EKtot = 616.0550 EPtot = -4036.7923 BOND = 626.3966 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1107.4219 EELEC = -5716.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9928 ------------------------------------------------------------------------------ NSTEP = 38 TIME(PS) = 0.038 TEMP(K) = 184.44 PRESS = 0.0 Etot = -3459.4208 EKtot = 680.0833 EPtot = -4139.5041 BOND = 529.1536 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1100.9068 EELEC = -5714.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.7809 ------------------------------------------------------------------------------ NSTEP = 39 TIME(PS) = 0.039 TEMP(K) = 168.33 PRESS = 0.0 Etot = -3430.2003 EKtot = 620.6566 EPtot = -4050.8570 BOND = 621.2810 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1094.1998 EELEC = -5711.6215 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.7163 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 0.040 TEMP(K) = 175.96 PRESS = 0.0 Etot = -3429.8174 EKtot = 648.8000 EPtot = -4078.6174 BOND = 591.6744 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1087.1710 EELEC = -5703.6517 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.8111 ------------------------------------------------------------------------------ NSTEP = 41 TIME(PS) = 0.041 TEMP(K) = 195.50 PRESS = 0.0 Etot = -3470.2235 EKtot = 720.8445 EPtot = -4191.0680 BOND = 470.7949 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1079.9969 EELEC = -5689.0893 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7706 ------------------------------------------------------------------------------ NSTEP = 42 TIME(PS) = 0.042 TEMP(K) = 143.09 PRESS = 0.0 Etot = -3412.1857 EKtot = 527.5950 EPtot = -3939.7807 BOND = 710.6027 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1072.7573 EELEC = -5670.7979 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.3428 ------------------------------------------------------------------------------ NSTEP = 43 TIME(PS) = 0.043 TEMP(K) = 150.79 PRESS = 0.0 Etot = -3434.0242 EKtot = 556.0074 EPtot = -3990.0316 BOND = 643.3229 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1065.5800 EELEC = -5646.1709 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7637 ------------------------------------------------------------------------------ NSTEP = 44 TIME(PS) = 0.044 TEMP(K) = 175.85 PRESS = 0.0 Etot = -3446.8050 EKtot = 648.3932 EPtot = -4095.1982 BOND = 516.6588 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1058.5618 EELEC = -5617.0692 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3495 ------------------------------------------------------------------------------ NSTEP = 45 TIME(PS) = 0.045 TEMP(K) = 176.73 PRESS = 0.0 Etot = -3416.7164 EKtot = 651.6497 EPtot = -4068.3661 BOND = 523.1469 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1051.8062 EELEC = -5590.0326 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2866 ------------------------------------------------------------------------------ NSTEP = 46 TIME(PS) = 0.046 TEMP(K) = 200.38 PRESS = 0.0 Etot = -3459.3312 EKtot = 738.8482 EPtot = -4198.1794 BOND = 378.0608 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1045.3514 EELEC = -5568.6081 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.9835 ------------------------------------------------------------------------------ NSTEP = 47 TIME(PS) = 0.047 TEMP(K) = 162.96 PRESS = 0.0 Etot = -3419.0653 EKtot = 600.8558 EPtot = -4019.9211 BOND = 551.5583 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1038.9829 EELEC = -5556.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.4858 ------------------------------------------------------------------------------ NSTEP = 48 TIME(PS) = 0.048 TEMP(K) = 157.09 PRESS = 0.0 Etot = -3413.3697 EKtot = 579.2110 EPtot = -3992.5807 BOND = 584.0103 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1032.6199 EELEC = -5554.3994 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8115 ------------------------------------------------------------------------------ NSTEP = 49 TIME(PS) = 0.049 TEMP(K) = 190.65 PRESS = 0.0 Etot = -3456.7559 EKtot = 702.9704 EPtot = -4159.7263 BOND = 430.6225 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1026.2360 EELEC = -5560.7659 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8188 ------------------------------------------------------------------------------ NSTEP = 50 TIME(PS) = 0.050 TEMP(K) = 161.03 PRESS = 0.0 Etot = -3408.2508 EKtot = 593.7518 EPtot = -4002.0026 BOND = 611.9628 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1019.8749 EELEC = -5578.2320 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6084 ------------------------------------------------------------------------------ NB-update: NPAIRS = 651879 HBPAIR = 283180 NSTEP = 51 TIME(PS) = 0.051 TEMP(K) = 164.58 PRESS = 0.0 Etot = -3428.6370 EKtot = 606.8287 EPtot = -4035.4658 BOND = 603.2025 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1013.4569 EELEC = -5597.6581 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.4672 ------------------------------------------------------------------------------ NSTEP = 52 TIME(PS) = 0.052 TEMP(K) = 168.17 PRESS = 0.0 Etot = -3430.5132 EKtot = 620.0859 EPtot = -4050.5991 BOND = 604.7918 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1007.1038 EELEC = -5608.8299 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.6647 ------------------------------------------------------------------------------ NSTEP = 53 TIME(PS) = 0.053 TEMP(K) = 169.90 PRESS = 0.0 Etot = -3403.9679 EKtot = 626.4515 EPtot = -4030.4194 BOND = 631.9087 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1000.9316 EELEC = -5609.3160 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9437 ------------------------------------------------------------------------------ NSTEP = 54 TIME(PS) = 0.054 TEMP(K) = 211.29 PRESS = 0.0 Etot = -3455.9897 EKtot = 779.0674 EPtot = -4235.0570 BOND = 424.7047 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 994.9861 EELEC = -5600.2327 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.5151 ------------------------------------------------------------------------------ NSTEP = 55 TIME(PS) = 0.055 TEMP(K) = 175.07 PRESS = 0.0 Etot = -3419.5862 EKtot = 645.5228 EPtot = -4065.1090 BOND = 591.0830 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 989.2774 EELEC = -5591.2553 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.2141 ------------------------------------------------------------------------------ NSTEP = 56 TIME(PS) = 0.056 TEMP(K) = 151.39 PRESS = 0.0 Etot = -3410.8826 EKtot = 558.2178 EPtot = -3969.1005 BOND = 680.7595 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 983.5829 EELEC = -5580.1029 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3400 ------------------------------------------------------------------------------ NSTEP = 57 TIME(PS) = 0.057 TEMP(K) = 175.79 PRESS = 0.0 Etot = -3447.2811 EKtot = 648.1928 EPtot = -4095.4740 BOND = 542.9564 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 977.8930 EELEC = -5563.2839 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.0395 ------------------------------------------------------------------------------ NSTEP = 58 TIME(PS) = 0.058 TEMP(K) = 166.24 PRESS = 0.0 Etot = -3408.1366 EKtot = 612.9676 EPtot = -4021.1042 BOND = 604.0836 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 972.2584 EELEC = -5543.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.0340 ------------------------------------------------------------------------------ NSTEP = 59 TIME(PS) = 0.059 TEMP(K) = 187.87 PRESS = 0.0 Etot = -3438.2160 EKtot = 692.7237 EPtot = -4130.9397 BOND = 481.4597 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 966.7873 EELEC = -5523.4781 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.7086 ------------------------------------------------------------------------------ NSTEP = 60 TIME(PS) = 0.060 TEMP(K) = 177.85 PRESS = 0.0 Etot = -3429.6884 EKtot = 655.7754 EPtot = -4085.4639 BOND = 517.3072 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 961.6479 EELEC = -5507.6904 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7287 ------------------------------------------------------------------------------ NSTEP = 61 TIME(PS) = 0.061 TEMP(K) = 159.82 PRESS = 0.0 Etot = -3394.4170 EKtot = 589.3033 EPtot = -3983.7203 BOND = 609.4877 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 956.8871 EELEC = -5493.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.6735 ------------------------------------------------------------------------------ NSTEP = 62 TIME(PS) = 0.062 TEMP(K) = 203.18 PRESS = 0.0 Etot = -3447.2309 EKtot = 749.1721 EPtot = -4196.4030 BOND = 386.0656 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 952.3968 EELEC = -5478.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2843 ------------------------------------------------------------------------------ NSTEP = 63 TIME(PS) = 0.063 TEMP(K) = 185.23 PRESS = 0.0 Etot = -3416.5749 EKtot = 682.9725 EPtot = -4099.5474 BOND = 477.5328 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 948.1027 EELEC = -5468.9522 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2307 ------------------------------------------------------------------------------ NSTEP = 64 TIME(PS) = 0.064 TEMP(K) = 164.08 PRESS = 0.0 Etot = -3407.3134 EKtot = 605.0116 EPtot = -4012.3250 BOND = 567.6530 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 943.9307 EELEC = -5467.7896 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1191 ------------------------------------------------------------------------------ NSTEP = 65 TIME(PS) = 0.065 TEMP(K) = 168.80 PRESS = 0.0 Etot = -3429.6088 EKtot = 622.4153 EPtot = -4052.0241 BOND = 539.4085 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 939.6047 EELEC = -5475.9718 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0655 ------------------------------------------------------------------------------ NSTEP = 66 TIME(PS) = 0.066 TEMP(K) = 155.86 PRESS = 0.0 Etot = -3388.8875 EKtot = 574.6755 EPtot = -3963.5630 BOND = 644.9801 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 935.0657 EELEC = -5490.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.9929 ------------------------------------------------------------------------------ NSTEP = 67 TIME(PS) = 0.067 TEMP(K) = 194.99 PRESS = 0.0 Etot = -3429.5562 EKtot = 718.9597 EPtot = -4148.5158 BOND = 477.5185 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 930.3579 EELEC = -5505.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.0883 ------------------------------------------------------------------------------ NSTEP = 68 TIME(PS) = 0.068 TEMP(K) = 190.69 PRESS = 0.0 Etot = -3425.6437 EKtot = 703.1241 EPtot = -4128.7679 BOND = 513.7819 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.7211 EELEC = -5517.7937 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.4773 ------------------------------------------------------------------------------ NSTEP = 69 TIME(PS) = 0.069 TEMP(K) = 156.32 PRESS = 0.0 Etot = -3386.5311 EKtot = 576.3926 EPtot = -3962.9237 BOND = 691.1596 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 921.2915 EELEC = -5524.0335 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.3413 ------------------------------------------------------------------------------ NSTEP = 70 TIME(PS) = 0.070 TEMP(K) = 182.47 PRESS = 0.0 Etot = -3429.9932 EKtot = 672.8006 EPtot = -4102.7938 BOND = 553.5079 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 917.1882 EELEC = -5520.6400 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.8499 ------------------------------------------------------------------------------ NSTEP = 71 TIME(PS) = 0.071 TEMP(K) = 176.16 PRESS = 0.0 Etot = -3402.9625 EKtot = 649.5375 EPtot = -4052.5000 BOND = 596.4447 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.4565 EELEC = -5508.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.1032 ------------------------------------------------------------------------------ NSTEP = 72 TIME(PS) = 0.072 TEMP(K) = 177.80 PRESS = 0.0 Etot = -3404.3117 EKtot = 655.6076 EPtot = -4059.9193 BOND = 572.4009 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 910.1236 EELEC = -5487.3257 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.1182 ------------------------------------------------------------------------------ NSTEP = 73 TIME(PS) = 0.073 TEMP(K) = 179.14 PRESS = 0.0 Etot = -3422.7785 EKtot = 660.5236 EPtot = -4083.3022 BOND = 526.3478 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 906.9495 EELEC = -5460.3013 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2982 ------------------------------------------------------------------------------ NSTEP = 74 TIME(PS) = 0.074 TEMP(K) = 149.49 PRESS = 0.0 Etot = -3374.7492 EKtot = 551.1932 EPtot = -3925.9424 BOND = 662.3585 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 903.6664 EELEC = -5434.4889 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4784 ------------------------------------------------------------------------------ NSTEP = 75 TIME(PS) = 0.075 TEMP(K) = 188.17 PRESS = 0.0 Etot = -3414.7828 EKtot = 693.8087 EPtot = -4108.5915 BOND = 463.2567 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 900.2777 EELEC = -5414.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1072 ------------------------------------------------------------------------------ NB-update: NPAIRS = 652221 HBPAIR = 283332 NSTEP = 76 TIME(PS) = 0.076 TEMP(K) = 200.27 PRESS = 0.0 Etot = -3417.2445 EKtot = 738.4356 EPtot = -4155.6802 BOND = 409.1746 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 896.7779 EELEC = -5403.8914 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7413 ------------------------------------------------------------------------------ NSTEP = 77 TIME(PS) = 0.077 TEMP(K) = 171.02 PRESS = 0.0 Etot = -3383.2659 EKtot = 630.6034 EPtot = -4013.8694 BOND = 552.0651 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 893.3365 EELEC = -5402.7915 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4795 ------------------------------------------------------------------------------ NSTEP = 78 TIME(PS) = 0.078 TEMP(K) = 177.32 PRESS = 0.0 Etot = -3416.9682 EKtot = 653.8329 EPtot = -4070.8012 BOND = 496.5621 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 890.2904 EELEC = -5402.3689 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.2847 ------------------------------------------------------------------------------ NSTEP = 79 TIME(PS) = 0.079 TEMP(K) = 159.72 PRESS = 0.0 Etot = -3385.1661 EKtot = 588.9168 EPtot = -3974.0829 BOND = 594.2598 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 887.7354 EELEC = -5401.2412 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8368 ------------------------------------------------------------------------------ NSTEP = 80 TIME(PS) = 0.080 TEMP(K) = 177.06 PRESS = 0.0 Etot = -3395.6557 EKtot = 652.8466 EPtot = -4048.5023 BOND = 524.0248 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 885.6654 EELEC = -5403.3349 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8577 ------------------------------------------------------------------------------ NSTEP = 81 TIME(PS) = 0.081 TEMP(K) = 192.58 PRESS = 0.0 Etot = -3420.3764 EKtot = 710.1029 EPtot = -4130.4793 BOND = 452.7739 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 883.8842 EELEC = -5412.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9256 ------------------------------------------------------------------------------ NSTEP = 82 TIME(PS) = 0.082 TEMP(K) = 153.70 PRESS = 0.0 Etot = -3370.4126 EKtot = 566.7283 EPtot = -3937.1408 BOND = 660.8150 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.4067 EELEC = -5425.4401 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9225 ------------------------------------------------------------------------------ NSTEP = 83 TIME(PS) = 0.083 TEMP(K) = 172.65 PRESS = 0.0 Etot = -3401.1735 EKtot = 636.6071 EPtot = -4037.7805 BOND = 570.9681 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 880.9541 EELEC = -5434.6742 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0285 ------------------------------------------------------------------------------ NSTEP = 84 TIME(PS) = 0.084 TEMP(K) = 185.21 PRESS = 0.0 Etot = -3402.9254 EKtot = 682.8982 EPtot = -4085.8236 BOND = 530.5613 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 879.4028 EELEC = -5440.4318 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.3558 ------------------------------------------------------------------------------ NSTEP = 85 TIME(PS) = 0.085 TEMP(K) = 175.33 PRESS = 0.0 Etot = -3380.9058 EKtot = 646.4969 EPtot = -4027.4027 BOND = 595.3254 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 877.7573 EELEC = -5444.4148 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0705 ------------------------------------------------------------------------------ NSTEP = 86 TIME(PS) = 0.086 TEMP(K) = 183.05 PRESS = 0.0 Etot = -3414.1037 EKtot = 674.9423 EPtot = -4089.0460 BOND = 537.2249 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.2943 EELEC = -5445.6402 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9249 ------------------------------------------------------------------------------ NSTEP = 87 TIME(PS) = 0.087 TEMP(K) = 149.53 PRESS = 0.0 Etot = -3374.5643 EKtot = 551.3663 EPtot = -3925.9306 BOND = 696.4571 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.1997 EELEC = -5440.1195 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4679 ------------------------------------------------------------------------------ NSTEP = 88 TIME(PS) = 0.088 TEMP(K) = 163.95 PRESS = 0.0 Etot = -3385.1515 EKtot = 604.5061 EPtot = -3989.6577 BOND = 615.7294 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.6891 EELEC = -5422.6085 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4677 ------------------------------------------------------------------------------ NSTEP = 89 TIME(PS) = 0.089 TEMP(K) = 195.04 PRESS = 0.0 Etot = -3415.7872 EKtot = 719.1547 EPtot = -4134.9419 BOND = 443.9325 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.5791 EELEC = -5396.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.0955 ------------------------------------------------------------------------------ NSTEP = 90 TIME(PS) = 0.090 TEMP(K) = 168.40 PRESS = 0.0 Etot = -3373.4136 EKtot = 620.9172 EPtot = -3994.3309 BOND = 558.2508 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.6427 EELEC = -5370.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.5101 ------------------------------------------------------------------------------ NSTEP = 91 TIME(PS) = 0.091 TEMP(K) = 174.53 PRESS = 0.0 Etot = -3397.7400 EKtot = 643.5205 EPtot = -4041.2605 BOND = 492.0059 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.5655 EELEC = -5351.9538 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8781 ------------------------------------------------------------------------------ NSTEP = 92 TIME(PS) = 0.092 TEMP(K) = 170.71 PRESS = 0.0 Etot = -3388.8318 EKtot = 629.4617 EPtot = -4018.2935 BOND = 507.1593 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.1121 EELEC = -5344.2680 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.2970 ------------------------------------------------------------------------------ NSTEP = 93 TIME(PS) = 0.093 TEMP(K) = 170.89 PRESS = 0.0 Etot = -3373.6677 EKtot = 630.1226 EPtot = -4003.7903 BOND = 524.2192 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 873.3055 EELEC = -5346.7453 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.5697 ------------------------------------------------------------------------------ NSTEP = 94 TIME(PS) = 0.094 TEMP(K) = 195.57 PRESS = 0.0 Etot = -3412.0818 EKtot = 721.1142 EPtot = -4133.1960 BOND = 406.1268 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 872.5632 EELEC = -5358.1525 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7335 ------------------------------------------------------------------------------ NSTEP = 95 TIME(PS) = 0.095 TEMP(K) = 160.67 PRESS = 0.0 Etot = -3368.8888 EKtot = 592.4314 EPtot = -3961.3202 BOND = 598.7327 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 871.9834 EELEC = -5378.6976 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3388 ------------------------------------------------------------------------------ NSTEP = 96 TIME(PS) = 0.096 TEMP(K) = 160.34 PRESS = 0.0 Etot = -3372.9210 EKtot = 591.1957 EPtot = -3964.1167 BOND = 618.8821 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 871.7430 EELEC = -5400.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.8534 ------------------------------------------------------------------------------ NSTEP = 97 TIME(PS) = 0.097 TEMP(K) = 188.58 PRESS = 0.0 Etot = -3400.1140 EKtot = 695.3226 EPtot = -4095.4367 BOND = 506.0737 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 871.9999 EELEC = -5418.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9950 ------------------------------------------------------------------------------ NSTEP = 98 TIME(PS) = 0.098 TEMP(K) = 177.85 PRESS = 0.0 Etot = -3366.2874 EKtot = 655.7738 EPtot = -4022.0612 BOND = 591.7026 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 872.6417 EELEC = -5430.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.7694 ------------------------------------------------------------------------------ NSTEP = 99 TIME(PS) = 0.099 TEMP(K) = 187.82 PRESS = 0.0 Etot = -3395.2468 EKtot = 692.5419 EPtot = -4087.7887 BOND = 532.3228 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 873.5465 EELEC = -5438.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6393 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 165.72 PRESS = 0.0 Etot = -3378.1972 EKtot = 611.0668 EPtot = -3989.2640 BOND = 632.7225 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.3334 EELEC = -5441.3995 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9204 ------------------------------------------------------------------------------ NB-update: NPAIRS = 651429 HBPAIR = 282980 NSTEP = 101 TIME(PS) = 0.101 TEMP(K) = 155.94 PRESS = 0.0 Etot = -3358.7666 EKtot = 574.9926 EPtot = -3933.7592 BOND = 684.7988 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.7414 EELEC = -5439.0179 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.2814 ------------------------------------------------------------------------------ NSTEP = 102 TIME(PS) = 0.102 TEMP(K) = 192.86 PRESS = 0.0 Etot = -3402.9792 EKtot = 711.1380 EPtot = -4114.1172 BOND = 492.0430 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.8210 EELEC = -5427.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9060 ------------------------------------------------------------------------------ NSTEP = 103 TIME(PS) = 0.103 TEMP(K) = 172.47 PRESS = 0.0 Etot = -3367.2058 EKtot = 635.9407 EPtot = -4003.1465 BOND = 586.5026 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.7871 EELEC = -5411.0695 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3668 ------------------------------------------------------------------------------ NSTEP = 104 TIME(PS) = 0.104 TEMP(K) = 164.96 PRESS = 0.0 Etot = -3369.8878 EKtot = 608.2423 EPtot = -3978.1300 BOND = 592.7827 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.9645 EELEC = -5393.2956 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.5816 ------------------------------------------------------------------------------ NSTEP = 105 TIME(PS) = 0.105 TEMP(K) = 173.73 PRESS = 0.0 Etot = -3387.9843 EKtot = 640.5740 EPtot = -4028.5583 BOND = 520.3394 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.3372 EELEC = -5371.9491 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.2857 ------------------------------------------------------------------------------ NSTEP = 106 TIME(PS) = 0.106 TEMP(K) = 165.57 PRESS = 0.0 Etot = -3357.4672 EKtot = 610.4848 EPtot = -3967.9520 BOND = 558.9818 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.8633 EELEC = -5349.5861 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2109 ------------------------------------------------------------------------------ NSTEP = 107 TIME(PS) = 0.107 TEMP(K) = 192.54 PRESS = 0.0 Etot = -3393.2981 EKtot = 709.9348 EPtot = -4103.2330 BOND = 406.1019 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.3496 EELEC = -5330.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0376 ------------------------------------------------------------------------------ NSTEP = 108 TIME(PS) = 0.108 TEMP(K) = 172.85 PRESS = 0.0 Etot = -3374.5249 EKtot = 637.3481 EPtot = -4011.8730 BOND = 492.1852 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.6065 EELEC = -5323.9568 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7079 ------------------------------------------------------------------------------ NSTEP = 109 TIME(PS) = 0.109 TEMP(K) = 149.86 PRESS = 0.0 Etot = -3347.8955 EKtot = 552.5873 EPtot = -3900.4828 BOND = 609.8253 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.7190 EELEC = -5329.6352 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3919 ------------------------------------------------------------------------------ NSTEP = 110 TIME(PS) = 0.110 TEMP(K) = 180.72 PRESS = 0.0 Etot = -3388.2144 EKtot = 666.3439 EPtot = -4054.5583 BOND = 470.4596 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.4572 EELEC = -5344.1170 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3581 ------------------------------------------------------------------------------ NSTEP = 111 TIME(PS) = 0.111 TEMP(K) = 176.03 PRESS = 0.0 Etot = -3361.6685 EKtot = 649.0761 EPtot = -4010.7446 BOND = 535.3933 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.0248 EELEC = -5364.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5325 ------------------------------------------------------------------------------ NSTEP = 112 TIME(PS) = 0.112 TEMP(K) = 180.77 PRESS = 0.0 Etot = -3370.8121 EKtot = 666.5367 EPtot = -4037.3488 BOND = 531.7144 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.7484 EELEC = -5386.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9671 ------------------------------------------------------------------------------ NSTEP = 113 TIME(PS) = 0.113 TEMP(K) = 176.89 PRESS = 0.0 Etot = -3381.7689 EKtot = 652.2177 EPtot = -4033.9866 BOND = 555.3768 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.8857 EELEC = -5407.3249 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9243 ------------------------------------------------------------------------------ NSTEP = 114 TIME(PS) = 0.114 TEMP(K) = 154.92 PRESS = 0.0 Etot = -3345.4549 EKtot = 571.2280 EPtot = -3916.6829 BOND = 687.5452 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.4966 EELEC = -5423.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9979 ------------------------------------------------------------------------------ NSTEP = 115 TIME(PS) = 0.115 TEMP(K) = 187.82 PRESS = 0.0 Etot = -3384.0937 EKtot = 692.5539 EPtot = -4076.6476 BOND = 532.7830 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 877.4823 EELEC = -5430.9798 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9331 ------------------------------------------------------------------------------ NSTEP = 116 TIME(PS) = 0.116 TEMP(K) = 184.10 PRESS = 0.0 Etot = -3372.0266 EKtot = 678.8185 EPtot = -4050.8452 BOND = 556.2894 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 878.6547 EELEC = -5430.2267 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5626 ------------------------------------------------------------------------------ NSTEP = 117 TIME(PS) = 0.117 TEMP(K) = 162.34 PRESS = 0.0 Etot = -3345.7226 EKtot = 598.6019 EPtot = -3944.3245 BOND = 654.4882 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 879.7408 EELEC = -5422.4137 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1399 ------------------------------------------------------------------------------ NSTEP = 118 TIME(PS) = 0.118 TEMP(K) = 177.33 PRESS = 0.0 Etot = -3374.7942 EKtot = 653.8696 EPtot = -4028.6638 BOND = 556.2928 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 880.7165 EELEC = -5408.5516 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1215 ------------------------------------------------------------------------------ NSTEP = 119 TIME(PS) = 0.119 TEMP(K) = 169.99 PRESS = 0.0 Etot = -3347.1675 EKtot = 626.7963 EPtot = -3973.9638 BOND = 597.1786 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 881.3550 EELEC = -5394.9338 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5636 ------------------------------------------------------------------------------ NSTEP = 120 TIME(PS) = 0.120 TEMP(K) = 189.62 PRESS = 0.0 Etot = -3365.9493 EKtot = 699.1875 EPtot = -4065.1368 BOND = 493.9120 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 881.7683 EELEC = -5383.2496 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5674 ------------------------------------------------------------------------------ NSTEP = 121 TIME(PS) = 0.121 TEMP(K) = 191.08 PRESS = 0.0 Etot = -3376.9749 EKtot = 704.5682 EPtot = -4081.5432 BOND = 467.4039 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.0041 EELEC = -5372.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0075 ------------------------------------------------------------------------------ NSTEP = 122 TIME(PS) = 0.122 TEMP(K) = 157.03 PRESS = 0.0 Etot = -3336.2036 EKtot = 579.0219 EPtot = -3915.2255 BOND = 624.9310 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.1429 EELEC = -5363.2846 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.0149 ------------------------------------------------------------------------------ NSTEP = 123 TIME(PS) = 0.123 TEMP(K) = 180.01 PRESS = 0.0 Etot = -3370.1470 EKtot = 663.7301 EPtot = -4033.8771 BOND = 497.7353 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.3230 EELEC = -5354.1061 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.8293 ------------------------------------------------------------------------------ NSTEP = 124 TIME(PS) = 0.124 TEMP(K) = 185.63 PRESS = 0.0 Etot = -3361.9338 EKtot = 684.4497 EPtot = -4046.3836 BOND = 482.3473 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.4257 EELEC = -5351.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.7211 ------------------------------------------------------------------------------ NSTEP = 125 TIME(PS) = 0.125 TEMP(K) = 178.20 PRESS = 0.0 Etot = -3346.9479 EKtot = 657.0544 EPtot = -4004.0023 BOND = 531.6775 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.4423 EELEC = -5359.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.8609 ------------------------------------------------------------------------------ NB-update: NPAIRS = 650835 HBPAIR = 282716 NSTEP = 126 TIME(PS) = 0.126 TEMP(K) = 184.47 PRESS = 0.0 Etot = -3371.5539 EKtot = 680.1981 EPtot = -4051.7520 BOND = 497.7177 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.2294 EELEC = -5373.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9112 ------------------------------------------------------------------------------ NSTEP = 127 TIME(PS) = 0.127 TEMP(K) = 159.96 PRESS = 0.0 Etot = -3334.8666 EKtot = 589.8165 EPtot = -3924.6831 BOND = 641.5257 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 881.8757 EELEC = -5390.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2868 ------------------------------------------------------------------------------ NSTEP = 128 TIME(PS) = 0.128 TEMP(K) = 180.78 PRESS = 0.0 Etot = -3354.2853 EKtot = 666.5953 EPtot = -4020.8806 BOND = 559.8254 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 881.3314 EELEC = -5405.0304 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.0071 ------------------------------------------------------------------------------ NSTEP = 129 TIME(PS) = 0.129 TEMP(K) = 194.49 PRESS = 0.0 Etot = -3368.5015 EKtot = 717.1411 EPtot = -4085.6425 BOND = 507.9196 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 880.5164 EELEC = -5417.2194 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8591 ------------------------------------------------------------------------------ NSTEP = 130 TIME(PS) = 0.130 TEMP(K) = 163.71 PRESS = 0.0 Etot = -3331.8972 EKtot = 603.6205 EPtot = -3935.5178 BOND = 670.2695 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 879.6548 EELEC = -5428.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8587 ------------------------------------------------------------------------------ NSTEP = 131 TIME(PS) = 0.131 TEMP(K) = 172.23 PRESS = 0.0 Etot = -3358.2485 EKtot = 635.0666 EPtot = -3993.3151 BOND = 616.4468 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 878.6209 EELEC = -5431.0386 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3442 ------------------------------------------------------------------------------ NSTEP = 132 TIME(PS) = 0.132 TEMP(K) = 169.91 PRESS = 0.0 Etot = -3344.2788 EKtot = 626.4988 EPtot = -3970.7775 BOND = 629.6376 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 877.6031 EELEC = -5419.6229 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3953 ------------------------------------------------------------------------------ NSTEP = 133 TIME(PS) = 0.133 TEMP(K) = 177.29 PRESS = 0.0 Etot = -3339.7524 EKtot = 653.6966 EPtot = -3993.4490 BOND = 586.3413 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.5782 EELEC = -5396.7242 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.6442 ------------------------------------------------------------------------------ NSTEP = 134 TIME(PS) = 0.134 TEMP(K) = 193.74 PRESS = 0.0 Etot = -3368.2927 EKtot = 714.3589 EPtot = -4082.6516 BOND = 473.2561 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.3668 EELEC = -5370.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.5579 ------------------------------------------------------------------------------ NSTEP = 135 TIME(PS) = 0.135 TEMP(K) = 161.09 PRESS = 0.0 Etot = -3326.5821 EKtot = 593.9850 EPtot = -3920.5671 BOND = 617.5363 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 873.8204 EELEC = -5351.1888 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.7349 ------------------------------------------------------------------------------ NSTEP = 136 TIME(PS) = 0.136 TEMP(K) = 169.88 PRESS = 0.0 Etot = -3339.6198 EKtot = 626.3932 EPtot = -3966.0131 BOND = 561.7813 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 871.7155 EELEC = -5339.1654 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.3445 ------------------------------------------------------------------------------ NSTEP = 137 TIME(PS) = 0.137 TEMP(K) = 188.27 PRESS = 0.0 Etot = -3355.1765 EKtot = 694.1981 EPtot = -4049.3746 BOND = 473.9038 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 869.2536 EELEC = -5332.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.5735 ------------------------------------------------------------------------------ NSTEP = 138 TIME(PS) = 0.138 TEMP(K) = 175.12 PRESS = 0.0 Etot = -3326.4529 EKtot = 645.7005 EPtot = -3972.1534 BOND = 549.7698 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 866.7643 EELEC = -5330.0209 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.6666 ------------------------------------------------------------------------------ NSTEP = 139 TIME(PS) = 0.139 TEMP(K) = 184.33 PRESS = 0.0 Etot = -3352.1918 EKtot = 679.6592 EPtot = -4031.8510 BOND = 492.0631 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 864.4035 EELEC = -5330.3830 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9346 ------------------------------------------------------------------------------ NSTEP = 140 TIME(PS) = 0.140 TEMP(K) = 167.66 PRESS = 0.0 Etot = -3331.6891 EKtot = 618.1951 EPtot = -3949.8842 BOND = 581.7236 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 862.1934 EELEC = -5336.2183 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5830 ------------------------------------------------------------------------------ NSTEP = 141 TIME(PS) = 0.141 TEMP(K) = 172.85 PRESS = 0.0 Etot = -3329.1869 EKtot = 637.3466 EPtot = -3966.5335 BOND = 578.5374 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 860.1360 EELEC = -5347.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4637 ------------------------------------------------------------------------------ NSTEP = 142 TIME(PS) = 0.142 TEMP(K) = 202.28 PRESS = 0.0 Etot = -3362.7938 EKtot = 745.8574 EPtot = -4108.6511 BOND = 451.8167 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.2225 EELEC = -5361.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4595 ------------------------------------------------------------------------------ NSTEP = 143 TIME(PS) = 0.143 TEMP(K) = 177.71 PRESS = 0.0 Etot = -3325.4451 EKtot = 655.2758 EPtot = -3980.7209 BOND = 596.2740 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 856.5384 EELEC = -5375.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6010 ------------------------------------------------------------------------------ NSTEP = 144 TIME(PS) = 0.144 TEMP(K) = 176.21 PRESS = 0.0 Etot = -3335.9053 EKtot = 649.7211 EPtot = -3985.6263 BOND = 606.5516 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.1650 EELEC = -5389.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8848 ------------------------------------------------------------------------------ NSTEP = 145 TIME(PS) = 0.145 TEMP(K) = 182.88 PRESS = 0.0 Etot = -3343.3585 EKtot = 674.3295 EPtot = -4017.6880 BOND = 587.9519 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 854.0637 EELEC = -5401.4509 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.2527 ------------------------------------------------------------------------------ NSTEP = 146 TIME(PS) = 0.146 TEMP(K) = 178.88 PRESS = 0.0 Etot = -3321.2196 EKtot = 659.5863 EPtot = -3980.8059 BOND = 637.9384 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 853.0606 EELEC = -5413.4141 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3908 ------------------------------------------------------------------------------ NSTEP = 147 TIME(PS) = 0.147 TEMP(K) = 200.84 PRESS = 0.0 Etot = -3352.5012 EKtot = 740.5521 EPtot = -4093.0533 BOND = 534.8536 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 852.1524 EELEC = -5421.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1329 ------------------------------------------------------------------------------ NSTEP = 148 TIME(PS) = 0.148 TEMP(K) = 179.57 PRESS = 0.0 Etot = -3326.2750 EKtot = 662.1255 EPtot = -3988.4005 BOND = 639.3036 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 851.3232 EELEC = -5421.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6087 ------------------------------------------------------------------------------ NSTEP = 149 TIME(PS) = 0.149 TEMP(K) = 171.45 PRESS = 0.0 Etot = -3316.8585 EKtot = 632.1714 EPtot = -3949.0299 BOND = 663.0917 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 850.5960 EELEC = -5405.3202 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3974 ------------------------------------------------------------------------------ NSTEP = 150 TIME(PS) = 0.150 TEMP(K) = 198.58 PRESS = 0.0 Etot = -3348.3134 EKtot = 732.2060 EPtot = -4080.5194 BOND = 506.5914 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 849.8745 EELEC = -5379.2562 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7290 ------------------------------------------------------------------------------ NB-update: NPAIRS = 651258 HBPAIR = 282904 NSTEP = 151 TIME(PS) = 0.151 TEMP(K) = 187.01 PRESS = 0.0 Etot = -3319.8607 EKtot = 689.5524 EPtot = -4009.4131 BOND = 555.6703 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 849.2557 EELEC = -5356.4234 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9156 ------------------------------------------------------------------------------ NSTEP = 152 TIME(PS) = 0.152 TEMP(K) = 187.96 PRESS = 0.0 Etot = -3333.8759 EKtot = 693.0353 EPtot = -4026.9112 BOND = 523.0398 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.6245 EELEC = -5341.2968 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2787 ------------------------------------------------------------------------------ NSTEP = 153 TIME(PS) = 0.153 TEMP(K) = 179.24 PRESS = 0.0 Etot = -3333.8924 EKtot = 660.8864 EPtot = -3994.7788 BOND = 546.5998 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 847.9969 EELEC = -5333.2838 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0917 ------------------------------------------------------------------------------ NSTEP = 154 TIME(PS) = 0.154 TEMP(K) = 168.27 PRESS = 0.0 Etot = -3310.3736 EKtot = 620.4347 EPtot = -3930.8083 BOND = 605.0699 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 847.4721 EELEC = -5328.0349 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.3154 ------------------------------------------------------------------------------ NSTEP = 155 TIME(PS) = 0.155 TEMP(K) = 199.27 PRESS = 0.0 Etot = -3347.1020 EKtot = 734.7421 EPtot = -4081.8441 BOND = 451.4197 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 847.0618 EELEC = -5324.7264 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5992 ------------------------------------------------------------------------------ NSTEP = 156 TIME(PS) = 0.156 TEMP(K) = 186.98 PRESS = 0.0 Etot = -3327.1798 EKtot = 689.4454 EPtot = -4016.6253 BOND = 522.5451 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 846.8501 EELEC = -5329.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3505 ------------------------------------------------------------------------------ NSTEP = 157 TIME(PS) = 0.157 TEMP(K) = 172.47 PRESS = 0.0 Etot = -3315.6324 EKtot = 635.9211 EPtot = -3951.5535 BOND = 600.1911 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 846.8163 EELEC = -5341.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7663 ------------------------------------------------------------------------------ NSTEP = 158 TIME(PS) = 0.158 TEMP(K) = 186.15 PRESS = 0.0 Etot = -3338.0036 EKtot = 686.3618 EPtot = -4024.3653 BOND = 540.6977 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 846.8467 EELEC = -5355.1276 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7822 ------------------------------------------------------------------------------ NSTEP = 159 TIME(PS) = 0.159 TEMP(K) = 179.03 PRESS = 0.0 Etot = -3310.9558 EKtot = 660.1427 EPtot = -3971.0985 BOND = 603.0646 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 846.9869 EELEC = -5364.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9881 ------------------------------------------------------------------------------ NSTEP = 160 TIME(PS) = 0.160 TEMP(K) = 194.71 PRESS = 0.0 Etot = -3331.9449 EKtot = 717.9424 EPtot = -4049.8873 BOND = 529.0213 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 847.2302 EELEC = -5368.3093 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8294 ------------------------------------------------------------------------------ NSTEP = 161 TIME(PS) = 0.161 TEMP(K) = 185.29 PRESS = 0.0 Etot = -3330.1935 EKtot = 683.2061 EPtot = -4013.3996 BOND = 571.5500 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 847.5058 EELEC = -5373.9589 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.4965 ------------------------------------------------------------------------------ NSTEP = 162 TIME(PS) = 0.162 TEMP(K) = 163.20 PRESS = 0.0 Etot = -3302.6857 EKtot = 601.7391 EPtot = -3904.4247 BOND = 689.4726 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 847.8082 EELEC = -5383.5874 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1181 ------------------------------------------------------------------------------ NSTEP = 163 TIME(PS) = 0.163 TEMP(K) = 190.47 PRESS = 0.0 Etot = -3335.2443 EKtot = 702.3233 EPtot = -4037.5676 BOND = 562.8220 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.0928 EELEC = -5391.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9448 ------------------------------------------------------------------------------ NSTEP = 164 TIME(PS) = 0.164 TEMP(K) = 190.52 PRESS = 0.0 Etot = -3319.4462 EKtot = 702.4775 EPtot = -4021.9237 BOND = 577.6079 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.2739 EELEC = -5391.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9002 ------------------------------------------------------------------------------ NSTEP = 165 TIME(PS) = 0.165 TEMP(K) = 185.39 PRESS = 0.0 Etot = -3313.1626 EKtot = 683.5659 EPtot = -3996.7285 BOND = 591.4875 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.4177 EELEC = -5381.0355 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5982 ------------------------------------------------------------------------------ NSTEP = 166 TIME(PS) = 0.166 TEMP(K) = 187.25 PRESS = 0.0 Etot = -3329.5425 EKtot = 690.4294 EPtot = -4019.9718 BOND = 550.5368 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.5268 EELEC = -5363.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9588 ------------------------------------------------------------------------------ NSTEP = 167 TIME(PS) = 0.167 TEMP(K) = 169.92 PRESS = 0.0 Etot = -3300.8998 EKtot = 626.5182 EPtot = -3927.4180 BOND = 626.0716 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.5159 EELEC = -5345.7009 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3046 ------------------------------------------------------------------------------ NSTEP = 168 TIME(PS) = 0.168 TEMP(K) = 194.28 PRESS = 0.0 Etot = -3325.9109 EKtot = 716.3555 EPtot = -4042.2664 BOND = 498.5375 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.5331 EELEC = -5333.0130 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3241 ------------------------------------------------------------------------------ NSTEP = 169 TIME(PS) = 0.169 TEMP(K) = 197.90 PRESS = 0.0 Etot = -3326.0982 EKtot = 729.6912 EPtot = -4055.7895 BOND = 478.6423 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.6205 EELEC = -5326.6827 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3695 ------------------------------------------------------------------------------ NSTEP = 170 TIME(PS) = 0.170 TEMP(K) = 173.94 PRESS = 0.0 Etot = -3297.5141 EKtot = 641.3715 EPtot = -3938.8856 BOND = 595.4626 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.7284 EELEC = -5326.1224 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9543 ------------------------------------------------------------------------------ NSTEP = 171 TIME(PS) = 0.171 TEMP(K) = 187.27 PRESS = 0.0 Etot = -3324.1253 EKtot = 690.5077 EPtot = -4014.6330 BOND = 523.4329 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.8935 EELEC = -5329.0779 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8815 ------------------------------------------------------------------------------ NSTEP = 172 TIME(PS) = 0.172 TEMP(K) = 186.64 PRESS = 0.0 Etot = -3306.8007 EKtot = 688.1790 EPtot = -3994.9797 BOND = 553.5897 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 849.1593 EELEC = -5339.4713 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.2575 ------------------------------------------------------------------------------ NSTEP = 173 TIME(PS) = 0.173 TEMP(K) = 195.97 PRESS = 0.0 Etot = -3309.1850 EKtot = 722.5989 EPtot = -4031.7839 BOND = 535.2479 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 849.7156 EELEC = -5358.7886 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9588 ------------------------------------------------------------------------------ NSTEP = 174 TIME(PS) = 0.174 TEMP(K) = 200.63 PRESS = 0.0 Etot = -3324.8507 EKtot = 739.7588 EPtot = -4064.6095 BOND = 522.8887 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 850.6224 EELEC = -5380.4918 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6288 ------------------------------------------------------------------------------ NSTEP = 175 TIME(PS) = 0.175 TEMP(K) = 172.01 PRESS = 0.0 Etot = -3288.4746 EKtot = 634.2514 EPtot = -3922.7260 BOND = 679.4264 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 851.7062 EELEC = -5396.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6823 ------------------------------------------------------------------------------ NB-update: NPAIRS = 651690 HBPAIR = 283096 NSTEP = 176 TIME(PS) = 0.176 TEMP(K) = 187.93 PRESS = 0.0 Etot = -3309.4266 EKtot = 692.9304 EPtot = -4002.3570 BOND = 600.5584 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 852.7710 EELEC = -5397.7398 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9467 ------------------------------------------------------------------------------ NSTEP = 177 TIME(PS) = 0.177 TEMP(K) = 199.10 PRESS = 0.0 Etot = -3312.7755 EKtot = 734.1397 EPtot = -4046.9152 BOND = 550.0575 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 853.7281 EELEC = -5392.8003 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9005 ------------------------------------------------------------------------------ NSTEP = 178 TIME(PS) = 0.178 TEMP(K) = 187.84 PRESS = 0.0 Etot = -3290.5064 EKtot = 692.6267 EPtot = -3983.1331 BOND = 613.1869 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 854.5422 EELEC = -5393.4055 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4567 ------------------------------------------------------------------------------ NSTEP = 179 TIME(PS) = 0.179 TEMP(K) = 195.24 PRESS = 0.0 Etot = -3310.9658 EKtot = 719.8963 EPtot = -4030.8621 BOND = 567.7461 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.1912 EELEC = -5396.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8709 ------------------------------------------------------------------------------ NSTEP = 180 TIME(PS) = 0.180 TEMP(K) = 181.15 PRESS = 0.0 Etot = -3287.3340 EKtot = 667.9490 EPtot = -3955.2830 BOND = 642.4383 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.7214 EELEC = -5396.8266 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.6161 ------------------------------------------------------------------------------ NSTEP = 181 TIME(PS) = 0.181 TEMP(K) = 193.02 PRESS = 0.0 Etot = -3292.8703 EKtot = 711.7277 EPtot = -4004.5980 BOND = 582.1351 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 856.1237 EELEC = -5385.9885 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8683 ------------------------------------------------------------------------------ NSTEP = 182 TIME(PS) = 0.182 TEMP(K) = 209.29 PRESS = 0.0 Etot = -3312.1751 EKtot = 771.7177 EPtot = -4083.8927 BOND = 486.0602 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 856.6239 EELEC = -5369.4697 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1071 ------------------------------------------------------------------------------ NSTEP = 183 TIME(PS) = 0.183 TEMP(K) = 183.25 PRESS = 0.0 Etot = -3279.0367 EKtot = 675.6904 EPtot = -3954.7272 BOND = 603.9214 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.2902 EELEC = -5358.8247 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1141 ------------------------------------------------------------------------------ NSTEP = 184 TIME(PS) = 0.184 TEMP(K) = 187.01 PRESS = 0.0 Etot = -3295.5345 EKtot = 689.5399 EPtot = -3985.0744 BOND = 569.0749 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.1455 EELEC = -5355.2159 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.0788 ------------------------------------------------------------------------------ NSTEP = 185 TIME(PS) = 0.185 TEMP(K) = 191.88 PRESS = 0.0 Etot = -3296.0900 EKtot = 707.5000 EPtot = -4003.5900 BOND = 547.5530 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 859.0332 EELEC = -5352.9105 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2657 ------------------------------------------------------------------------------ NSTEP = 186 TIME(PS) = 0.186 TEMP(K) = 191.53 PRESS = 0.0 Etot = -3282.7414 EKtot = 706.2062 EPtot = -3988.9476 BOND = 556.3321 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 859.8736 EELEC = -5347.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6579 ------------------------------------------------------------------------------ NSTEP = 187 TIME(PS) = 0.187 TEMP(K) = 205.19 PRESS = 0.0 Etot = -3308.0119 EKtot = 756.5847 EPtot = -4064.5966 BOND = 475.1455 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 860.5984 EELEC = -5342.4220 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9184 ------------------------------------------------------------------------------ NSTEP = 188 TIME(PS) = 0.188 TEMP(K) = 183.46 PRESS = 0.0 Etot = -3280.7541 EKtot = 676.4736 EPtot = -3957.2277 BOND = 587.9791 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 861.3969 EELEC = -5348.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0421 ------------------------------------------------------------------------------ NSTEP = 189 TIME(PS) = 0.189 TEMP(K) = 185.99 PRESS = 0.0 Etot = -3281.8067 EKtot = 685.8017 EPtot = -3967.6085 BOND = 596.0906 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 862.3202 EELEC = -5367.8233 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1960 ------------------------------------------------------------------------------ NSTEP = 190 TIME(PS) = 0.190 TEMP(K) = 205.19 PRESS = 0.0 Etot = -3302.7301 EKtot = 756.5868 EPtot = -4059.3169 BOND = 526.2739 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 863.4378 EELEC = -5390.5045 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.5240 ------------------------------------------------------------------------------ NSTEP = 191 TIME(PS) = 0.191 TEMP(K) = 189.94 PRESS = 0.0 Etot = -3277.3112 EKtot = 700.3659 EPtot = -3977.6771 BOND = 624.5274 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 864.6173 EELEC = -5407.4731 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.3486 ------------------------------------------------------------------------------ NSTEP = 192 TIME(PS) = 0.192 TEMP(K) = 193.13 PRESS = 0.0 Etot = -3293.5655 EKtot = 712.1008 EPtot = -4005.6663 BOND = 601.2778 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.9624 EELEC = -5412.4412 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.4652 ------------------------------------------------------------------------------ NSTEP = 193 TIME(PS) = 0.193 TEMP(K) = 187.55 PRESS = 0.0 Etot = -3286.9346 EKtot = 691.5230 EPtot = -3978.4575 BOND = 625.1156 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 867.2728 EELEC = -5409.5613 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -61.2846 ------------------------------------------------------------------------------ NSTEP = 194 TIME(PS) = 0.194 TEMP(K) = 188.19 PRESS = 0.0 Etot = -3275.7988 EKtot = 693.8865 EPtot = -3969.6853 BOND = 630.3988 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.5222 EELEC = -5406.9499 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -61.6564 ------------------------------------------------------------------------------ NSTEP = 195 TIME(PS) = 0.195 TEMP(K) = 213.22 PRESS = 0.0 Etot = -3306.0048 EKtot = 786.1934 EPtot = -4092.1981 BOND = 505.0578 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 869.7026 EELEC = -5405.4827 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -61.4759 ------------------------------------------------------------------------------ NSTEP = 196 TIME(PS) = 0.196 TEMP(K) = 195.07 PRESS = 0.0 Etot = -3281.9328 EKtot = 719.2650 EPtot = -4001.1978 BOND = 591.8944 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 870.6437 EELEC = -5403.0182 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.7177 ------------------------------------------------------------------------------ NSTEP = 197 TIME(PS) = 0.197 TEMP(K) = 187.76 PRESS = 0.0 Etot = -3281.9381 EKtot = 692.3216 EPtot = -3974.2598 BOND = 609.9412 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 871.4596 EELEC = -5396.2467 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.4139 ------------------------------------------------------------------------------ NSTEP = 198 TIME(PS) = 0.198 TEMP(K) = 198.59 PRESS = 0.0 Etot = -3297.6770 EKtot = 732.2500 EPtot = -4029.9270 BOND = 542.5929 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 872.2768 EELEC = -5386.9058 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8907 ------------------------------------------------------------------------------ NSTEP = 199 TIME(PS) = 0.199 TEMP(K) = 191.89 PRESS = 0.0 Etot = -3277.0913 EKtot = 707.5457 EPtot = -3984.6370 BOND = 581.7089 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 873.2239 EELEC = -5383.0563 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.5134 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 205.04 PRESS = 0.0 Etot = -3297.9886 EKtot = 756.0382 EPtot = -4054.0268 BOND = 513.5629 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.5170 EELEC = -5386.6433 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4634 ------------------------------------------------------------------------------ NB-update: NPAIRS = 651798 HBPAIR = 283144 NSTEP = 201 TIME(PS) = 0.201 TEMP(K) = 193.77 PRESS = 0.0 Etot = -3287.5429 EKtot = 714.4654 EPtot = -4002.0084 BOND = 568.6927 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.1727 EELEC = -5392.1082 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.7655 ------------------------------------------------------------------------------ NSTEP = 202 TIME(PS) = 0.202 TEMP(K) = 184.26 PRESS = 0.0 Etot = -3272.8601 EKtot = 679.4032 EPtot = -3952.2633 BOND = 617.6155 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 877.9973 EELEC = -5393.2628 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6133 ------------------------------------------------------------------------------ NSTEP = 203 TIME(PS) = 0.203 TEMP(K) = 209.19 PRESS = 0.0 Etot = -3302.3749 EKtot = 771.3408 EPtot = -4073.7157 BOND = 491.8651 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 879.9015 EELEC = -5390.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8373 ------------------------------------------------------------------------------ NSTEP = 204 TIME(PS) = 0.204 TEMP(K) = 200.80 PRESS = 0.0 Etot = -3282.5416 EKtot = 740.4030 EPtot = -4022.9446 BOND = 544.8545 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 881.7131 EELEC = -5394.4959 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0163 ------------------------------------------------------------------------------ NSTEP = 205 TIME(PS) = 0.205 TEMP(K) = 195.96 PRESS = 0.0 Etot = -3284.9910 EKtot = 722.5546 EPtot = -4007.5456 BOND = 574.2171 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 883.4968 EELEC = -5410.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9813 ------------------------------------------------------------------------------ NSTEP = 206 TIME(PS) = 0.206 TEMP(K) = 195.17 PRESS = 0.0 Etot = -3292.4709 EKtot = 719.6286 EPtot = -4012.0995 BOND = 590.0887 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 885.3174 EELEC = -5432.6844 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8212 ------------------------------------------------------------------------------ NSTEP = 207 TIME(PS) = 0.207 TEMP(K) = 185.05 PRESS = 0.0 Etot = -3267.9566 EKtot = 682.3377 EPtot = -3950.2943 BOND = 669.2752 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 887.1194 EELEC = -5451.9957 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6932 ------------------------------------------------------------------------------ NSTEP = 208 TIME(PS) = 0.208 TEMP(K) = 207.75 PRESS = 0.0 Etot = -3292.9352 EKtot = 766.0115 EPtot = -4058.9466 BOND = 566.3686 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 888.9882 EELEC = -5459.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.7271 ------------------------------------------------------------------------------ NSTEP = 209 TIME(PS) = 0.209 TEMP(K) = 203.22 PRESS = 0.0 Etot = -3284.8822 EKtot = 749.3263 EPtot = -4034.2085 BOND = 588.3634 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 891.1713 EELEC = -5458.8589 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8842 ------------------------------------------------------------------------------ NSTEP = 210 TIME(PS) = 0.210 TEMP(K) = 187.72 PRESS = 0.0 Etot = -3267.7525 EKtot = 692.1814 EPtot = -3959.9339 BOND = 656.7501 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 893.6041 EELEC = -5455.5137 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.7744 ------------------------------------------------------------------------------ NSTEP = 211 TIME(PS) = 0.211 TEMP(K) = 201.86 PRESS = 0.0 Etot = -3291.4671 EKtot = 744.3108 EPtot = -4035.7780 BOND = 571.7888 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 896.1841 EELEC = -5449.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.4660 ------------------------------------------------------------------------------ NSTEP = 212 TIME(PS) = 0.212 TEMP(K) = 197.28 PRESS = 0.0 Etot = -3275.0149 EKtot = 727.4061 EPtot = -4002.4211 BOND = 591.9349 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 898.6451 EELEC = -5438.6175 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.3836 ------------------------------------------------------------------------------ NSTEP = 213 TIME(PS) = 0.213 TEMP(K) = 202.36 PRESS = 0.0 Etot = -3282.2891 EKtot = 746.1501 EPtot = -4028.4392 BOND = 548.6844 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 900.8229 EELEC = -5423.3013 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6452 ------------------------------------------------------------------------------ NSTEP = 214 TIME(PS) = 0.214 TEMP(K) = 201.54 PRESS = 0.0 Etot = -3289.2616 EKtot = 743.1413 EPtot = -4032.4029 BOND = 529.0972 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 902.5620 EELEC = -5409.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9107 ------------------------------------------------------------------------------ NSTEP = 215 TIME(PS) = 0.215 TEMP(K) = 182.83 PRESS = 0.0 Etot = -3262.0284 EKtot = 674.1315 EPtot = -3936.1599 BOND = 618.8499 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 903.8892 EELEC = -5404.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8560 ------------------------------------------------------------------------------ NSTEP = 216 TIME(PS) = 0.216 TEMP(K) = 202.38 PRESS = 0.0 Etot = -3284.5702 EKtot = 746.2364 EPtot = -4030.8066 BOND = 525.6133 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 904.9034 EELEC = -5406.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8457 ------------------------------------------------------------------------------ NSTEP = 217 TIME(PS) = 0.217 TEMP(K) = 206.44 PRESS = 0.0 Etot = -3281.7468 EKtot = 761.2094 EPtot = -4042.9562 BOND = 519.4410 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 905.8511 EELEC = -5412.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.3773 ------------------------------------------------------------------------------ NSTEP = 218 TIME(PS) = 0.218 TEMP(K) = 196.50 PRESS = 0.0 Etot = -3268.3386 EKtot = 724.5476 EPtot = -3992.8863 BOND = 576.8487 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 906.8532 EELEC = -5420.0919 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4963 ------------------------------------------------------------------------------ NSTEP = 219 TIME(PS) = 0.219 TEMP(K) = 202.92 PRESS = 0.0 Etot = -3284.7285 EKtot = 748.2192 EPtot = -4032.9477 BOND = 542.4472 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 908.1202 EELEC = -5426.0829 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4322 ------------------------------------------------------------------------------ NSTEP = 220 TIME(PS) = 0.220 TEMP(K) = 191.47 PRESS = 0.0 Etot = -3263.9542 EKtot = 706.0036 EPtot = -3969.9577 BOND = 613.1384 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 909.6774 EELEC = -5435.2108 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5627 ------------------------------------------------------------------------------ NSTEP = 221 TIME(PS) = 0.221 TEMP(K) = 201.99 PRESS = 0.0 Etot = -3274.8028 EKtot = 744.7859 EPtot = -4019.5887 BOND = 574.9442 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 911.3839 EELEC = -5448.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9845 ------------------------------------------------------------------------------ NSTEP = 222 TIME(PS) = 0.222 TEMP(K) = 207.29 PRESS = 0.0 Etot = -3284.9148 EKtot = 764.3442 EPtot = -4049.2590 BOND = 558.8720 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.1326 EELEC = -5464.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3980 ------------------------------------------------------------------------------ NSTEP = 223 TIME(PS) = 0.223 TEMP(K) = 186.83 PRESS = 0.0 Etot = -3257.8328 EKtot = 688.8718 EPtot = -3946.7046 BOND = 672.3408 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 914.7834 EELEC = -5477.5507 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2781 ------------------------------------------------------------------------------ NSTEP = 224 TIME(PS) = 0.224 TEMP(K) = 197.94 PRESS = 0.0 Etot = -3275.4594 EKtot = 729.8578 EPtot = -4005.3172 BOND = 616.5797 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 916.3831 EELEC = -5482.0386 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2415 ------------------------------------------------------------------------------ NSTEP = 225 TIME(PS) = 0.225 TEMP(K) = 201.77 PRESS = 0.0 Etot = -3271.8588 EKtot = 743.9727 EPtot = -4015.8315 BOND = 601.3740 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 918.1205 EELEC = -5479.4907 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8352 ------------------------------------------------------------------------------ NB-update: NPAIRS = 652068 HBPAIR = 283264 NSTEP = 226 TIME(PS) = 0.226 TEMP(K) = 201.83 PRESS = 0.0 Etot = -3265.7220 EKtot = 744.1883 EPtot = -4009.9103 BOND = 600.7249 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 919.8402 EELEC = -5475.1118 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.3637 ------------------------------------------------------------------------------ NSTEP = 227 TIME(PS) = 0.227 TEMP(K) = 209.49 PRESS = 0.0 Etot = -3282.4907 EKtot = 772.4321 EPtot = -4054.9227 BOND = 547.8776 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 921.5219 EELEC = -5468.7049 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6173 ------------------------------------------------------------------------------ NSTEP = 228 TIME(PS) = 0.228 TEMP(K) = 191.66 PRESS = 0.0 Etot = -3257.5460 EKtot = 706.7098 EPtot = -3964.2558 BOND = 627.4400 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 923.1749 EELEC = -5458.0454 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8252 ------------------------------------------------------------------------------ NSTEP = 229 TIME(PS) = 0.229 TEMP(K) = 199.37 PRESS = 0.0 Etot = -3265.3502 EKtot = 735.1352 EPtot = -4000.4854 BOND = 575.9773 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.7918 EELEC = -5443.0671 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1873 ------------------------------------------------------------------------------ NSTEP = 230 TIME(PS) = 0.230 TEMP(K) = 212.21 PRESS = 0.0 Etot = -3276.7224 EKtot = 782.4738 EPtot = -4059.1962 BOND = 505.1590 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.3156 EELEC = -5431.5447 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.1262 ------------------------------------------------------------------------------ NSTEP = 231 TIME(PS) = 0.231 TEMP(K) = 200.95 PRESS = 0.0 Etot = -3256.7028 EKtot = 740.9492 EPtot = -3997.6520 BOND = 565.3326 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 927.7528 EELEC = -5431.1692 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.5682 ------------------------------------------------------------------------------ NSTEP = 232 TIME(PS) = 0.232 TEMP(K) = 207.39 PRESS = 0.0 Etot = -3272.1565 EKtot = 764.7051 EPtot = -4036.8616 BOND = 536.6934 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 929.0190 EELEC = -5442.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.7788 ------------------------------------------------------------------------------ NSTEP = 233 TIME(PS) = 0.233 TEMP(K) = 203.45 PRESS = 0.0 Etot = -3263.0602 EKtot = 750.1823 EPtot = -4013.2425 BOND = 576.8977 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 930.1357 EELEC = -5460.3165 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.9594 ------------------------------------------------------------------------------ NSTEP = 234 TIME(PS) = 0.234 TEMP(K) = 205.99 PRESS = 0.0 Etot = -3257.0711 EKtot = 759.5217 EPtot = -4016.5929 BOND = 587.0154 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 931.3159 EELEC = -5475.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.8516 ------------------------------------------------------------------------------ NSTEP = 235 TIME(PS) = 0.235 TEMP(K) = 219.79 PRESS = 0.0 Etot = -3275.6862 EKtot = 810.4224 EPtot = -4086.1086 BOND = 525.8357 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 932.7784 EELEC = -5485.6526 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.0701 ------------------------------------------------------------------------------ NSTEP = 236 TIME(PS) = 0.236 TEMP(K) = 201.71 PRESS = 0.0 Etot = -3252.6298 EKtot = 743.7433 EPtot = -3996.3731 BOND = 623.0549 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 934.5154 EELEC = -5495.9382 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0052 ------------------------------------------------------------------------------ NSTEP = 237 TIME(PS) = 0.237 TEMP(K) = 200.98 PRESS = 0.0 Etot = -3258.2970 EKtot = 741.0582 EPtot = -3999.3552 BOND = 628.0541 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 936.6426 EELEC = -5506.6577 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3942 ------------------------------------------------------------------------------ NSTEP = 238 TIME(PS) = 0.238 TEMP(K) = 208.30 PRESS = 0.0 Etot = -3267.8112 EKtot = 768.0606 EPtot = -4035.8717 BOND = 597.7671 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 938.8741 EELEC = -5515.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3263 ------------------------------------------------------------------------------ NSTEP = 239 TIME(PS) = 0.239 TEMP(K) = 202.71 PRESS = 0.0 Etot = -3252.0428 EKtot = 747.4447 EPtot = -3999.4875 BOND = 634.7650 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 941.1336 EELEC = -5518.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1643 ------------------------------------------------------------------------------ NSTEP = 240 TIME(PS) = 0.240 TEMP(K) = 213.04 PRESS = 0.0 Etot = -3267.5384 EKtot = 785.5302 EPtot = -4053.0686 BOND = 574.6705 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 943.4685 EELEC = -5514.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4910 ------------------------------------------------------------------------------ NSTEP = 241 TIME(PS) = 0.241 TEMP(K) = 202.50 PRESS = 0.0 Etot = -3253.9633 EKtot = 746.6570 EPtot = -4000.6204 BOND = 618.2928 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 945.6972 EELEC = -5508.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8784 ------------------------------------------------------------------------------ NSTEP = 242 TIME(PS) = 0.242 TEMP(K) = 198.94 PRESS = 0.0 Etot = -3248.1806 EKtot = 733.5277 EPtot = -3981.7083 BOND = 630.0871 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 947.7936 EELEC = -5503.6245 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9645 ------------------------------------------------------------------------------ NSTEP = 243 TIME(PS) = 0.243 TEMP(K) = 214.82 PRESS = 0.0 Etot = -3269.4429 EKtot = 792.0970 EPtot = -4061.5399 BOND = 545.5640 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 949.7301 EELEC = -5500.0852 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7487 ------------------------------------------------------------------------------ NSTEP = 244 TIME(PS) = 0.244 TEMP(K) = 203.49 PRESS = 0.0 Etot = -3250.0556 EKtot = 750.3105 EPtot = -4000.3661 BOND = 600.1613 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 951.5497 EELEC = -5494.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7140 ------------------------------------------------------------------------------ NSTEP = 245 TIME(PS) = 0.245 TEMP(K) = 202.17 PRESS = 0.0 Etot = -3254.1758 EKtot = 745.4553 EPtot = -3999.6311 BOND = 588.5890 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 953.3708 EELEC = -5483.2220 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3689 ------------------------------------------------------------------------------ NSTEP = 246 TIME(PS) = 0.246 TEMP(K) = 202.18 PR