------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 08/13/2004 at 16:41:50 [-O]verwriting output File Assignments: | MDIN: md_classical.in | MDOUT: md_classical.out |INPCRD: NMA_min_classical.crd | PARM: NMA.prmtop |RESTRT: NMA_md_classical.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: NMA_md_classical.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 300K constant temp MD &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, /   -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation |Largest sphere to fit in unit cell has radius = 44.316 | 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 82744 | Hollerith 7847 | Integer 167461 | Max Pairs 766941 | Max Rstack 62390 | Max Istack 6195 | Total 4838 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 Sum of charges from parm topology file = 0.00000000 Forcing neutrality... -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- eedmeth=4: Setting switch to one everywhere --------------------------------------------------- | Local SIZE OF NONBOND LIST = 684009 | TOTAL SIZE OF NONBOND LIST = 684009 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 305.74 PRESS = 0.0 Etot = -1705.9816 EKtot = 1127.3405 EPtot = -2833.3221 BOND = 344.6722 ANGLE = 0.6147 DIHED = 2.4711 1-4 NB = 0.8346 1-4 EEL = -19.9098 VDWAALS = 935.3651 EELEC = -4097.3700 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1 TIME(PS) = 0.001 TEMP(K) = 305.75 PRESS = 0.0 Etot = -1705.9601 EKtot = 1127.3620 EPtot = -2833.3221 BOND = 344.6722 ANGLE = 0.6147 DIHED = 2.4711 1-4 NB = 0.8346 1-4 EEL = -19.9098 VDWAALS = 935.3651 EELEC = -4097.3700 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 0.002 TEMP(K) = 256.78 PRESS = 0.0 Etot = -1580.9561 EKtot = 946.8208 EPtot = -2527.7769 BOND = 577.2522 ANGLE = 0.8864 DIHED = 2.4616 1-4 NB = 0.8433 1-4 EEL = -19.7216 VDWAALS = 937.1891 EELEC = -4026.6880 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 0.003 TEMP(K) = 233.40 PRESS = 0.0 Etot = -1721.0108 EKtot = 860.5992 EPtot = -2581.6100 BOND = 643.6188 ANGLE = 1.5849 DIHED = 2.4600 1-4 NB = 0.8505 1-4 EEL = -19.5068 VDWAALS = 939.8723 EELEC = -4150.4897 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 0.004 TEMP(K) = 233.23 PRESS = 0.0 Etot = -1821.1432 EKtot = 859.9751 EPtot = -2681.1183 BOND = 601.5323 ANGLE = 2.4789 DIHED = 2.4685 1-4 NB = 0.8568 1-4 EEL = -19.2814 VDWAALS = 943.1932 EELEC = -4212.3667 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 0.005 TEMP(K) = 213.10 PRESS = 0.0 Etot = -1773.8937 EKtot = 785.7447 EPtot = -2559.6384 BOND = 682.6423 ANGLE = 3.2931 DIHED = 2.4862 1-4 NB = 0.8595 1-4 EEL = -19.0419 VDWAALS = 947.1624 EELEC = -4177.0400 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 0.006 TEMP(K) = 237.42 PRESS = 0.0 Etot = -1815.5108 EKtot = 875.4372 EPtot = -2690.9480 BOND = 511.3141 ANGLE = 3.7588 DIHED = 2.5163 1-4 NB = 0.8500 1-4 EEL = -18.8094 VDWAALS = 951.7163 EELEC = -4142.2942 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 0.007 TEMP(K) = 207.51 PRESS = 0.0 Etot = -1834.1969 EKtot = 765.1452 EPtot = -2599.3421 BOND = 610.7208 ANGLE = 3.7566 DIHED = 2.5527 1-4 NB = 0.8334 1-4 EEL = -18.6060 VDWAALS = 956.9171 EELEC = -4155.5167 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 0.008 TEMP(K) = 192.83 PRESS = 0.0 Etot = -1773.4401 EKtot = 711.0029 EPtot = -2484.4430 BOND = 633.4607 ANGLE = 3.3073 DIHED = 2.5925 1-4 NB = 0.8107 1-4 EEL = -18.4654 VDWAALS = 962.6958 EELEC = -4068.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 0.009 TEMP(K) = 229.29 PRESS = 0.0 Etot = -1898.2982 EKtot = 845.4461 EPtot = -2743.7444 BOND = 388.1078 ANGLE = 2.5979 DIHED = 2.6343 1-4 NB = 0.7823 1-4 EEL = -18.4047 VDWAALS = 969.0682 EELEC = -4088.5302 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 191.78 PRESS = 0.0 Etot = -1989.4824 EKtot = 707.1414 EPtot = -2696.6238 BOND = 518.3711 ANGLE = 1.8313 DIHED = 2.6738 1-4 NB = 0.7470 1-4 EEL = -18.4130 VDWAALS = 975.8984 EELEC = -4177.7325 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11 TIME(PS) = 0.011 TEMP(K) = 168.01 PRESS = 0.0 Etot = -2031.8592 EKtot = 619.4757 EPtot = -2651.3349 BOND = 550.7561 ANGLE = 1.2579 DIHED = 2.7061 1-4 NB = 0.7115 1-4 EEL = -18.4970 VDWAALS = 983.0822 EELEC = -4171.3518 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12 TIME(PS) = 0.012 TEMP(K) = 148.98 PRESS = 0.0 Etot = -2067.6443 EKtot = 549.3231 EPtot = -2616.9675 BOND = 579.6275 ANGLE = 1.0909 DIHED = 2.7317 1-4 NB = 0.6818 1-4 EEL = -18.6440 VDWAALS = 990.3859 EELEC = -4172.8412 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13 TIME(PS) = 0.013 TEMP(K) = 131.03 PRESS = 0.0 Etot = -1869.2439 EKtot = 483.1232 EPtot = -2352.3672 BOND = 660.9936 ANGLE = 1.4149 DIHED = 2.7488 1-4 NB = 0.6584 1-4 EEL = -18.8116 VDWAALS = 997.9047 EELEC = -3997.2761 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14 TIME(PS) = 0.014 TEMP(K) = 183.97 PRESS = 0.0 Etot = -1938.0784 EKtot = 678.3377 EPtot = -2616.4161 BOND = 392.1231 ANGLE = 2.1222 DIHED = 2.7617 1-4 NB = 0.6426 1-4 EEL = -18.9724 VDWAALS = 1005.5993 EELEC = -4000.6926 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15 TIME(PS) = 0.015 TEMP(K) = 173.83 PRESS = 0.0 Etot = -1980.3361 EKtot = 640.9610 EPtot = -2621.2971 BOND = 450.1242 ANGLE = 3.0209 DIHED = 2.7722 1-4 NB = 0.6361 1-4 EEL = -19.1244 VDWAALS = 1013.4812 EELEC = -4072.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16 TIME(PS) = 0.016 TEMP(K) = 152.30 PRESS = 0.0 Etot = -2129.8652 EKtot = 561.5783 EPtot = -2691.4435 BOND = 562.0294 ANGLE = 3.8348 DIHED = 2.7792 1-4 NB = 0.6400 1-4 EEL = -19.2766 VDWAALS = 1021.3181 EELEC = -4262.7684 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17 TIME(PS) = 0.017 TEMP(K) = 177.73 PRESS = 0.0 Etot = -2161.0042 EKtot = 655.3151 EPtot = -2816.3193 BOND = 442.1122 ANGLE = 4.3755 DIHED = 2.7798 1-4 NB = 0.6574 1-4 EEL = -19.4453 VDWAALS = 1028.9006 EELEC = -4275.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18 TIME(PS) = 0.018 TEMP(K) = 159.42 PRESS = 0.0 Etot = -1985.0216 EKtot = 587.8136 EPtot = -2572.8352 BOND = 570.8260 ANGLE = 4.4674 DIHED = 2.7696 1-4 NB = 0.6909 1-4 EEL = -19.6578 VDWAALS = 1036.1149 EELEC = -4168.0462 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19 TIME(PS) = 0.019 TEMP(K) = 169.15 PRESS = 0.0 Etot = -2071.6712 EKtot = 623.7101 EPtot = -2695.3813 BOND = 531.5537 ANGLE = 4.1449 DIHED = 2.7549 1-4 NB = 0.7436 1-4 EEL = -19.9386 VDWAALS = 1042.9504 EELEC = -4257.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 0.020 TEMP(K) = 156.91 PRESS = 0.0 Etot = -2016.4731 EKtot = 578.5611 EPtot = -2595.0342 BOND = 594.7705 ANGLE = 3.5351 DIHED = 2.7305 1-4 NB = 0.8118 1-4 EEL = -20.2872 VDWAALS = 1049.4741 EELEC = -4226.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21 TIME(PS) = 0.021 TEMP(K) = 129.88 PRESS = 0.0 Etot = -1911.5916 EKtot = 478.8920 EPtot = -2390.4836 BOND = 762.6566 ANGLE = 2.7977 DIHED = 2.6965 1-4 NB = 0.8985 1-4 EEL = -20.6625 VDWAALS = 1055.3328 EELEC = -4194.2032 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22 TIME(PS) = 0.022 TEMP(K) = 187.86 PRESS = 0.0 Etot = -2070.6454 EKtot = 692.6990 EPtot = -2763.3444 BOND = 510.9776 ANGLE = 2.1437 DIHED = 2.6556 1-4 NB = 1.0007 1-4 EEL = -21.0249 VDWAALS = 1060.5077 EELEC = -4319.6047 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23 TIME(PS) = 0.023 TEMP(K) = 199.00 PRESS = 0.0 Etot = -2121.9442 EKtot = 733.7428 EPtot = -2855.6870 BOND = 501.2874 ANGLE = 1.7277 DIHED = 2.6075 1-4 NB = 1.1179 1-4 EEL = -21.3374 VDWAALS = 1065.0971 EELEC = -4406.1871 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24 TIME(PS) = 0.024 TEMP(K) = 183.71 PRESS = 0.0 Etot = -2127.5624 EKtot = 677.3744 EPtot = -2804.9368 BOND = 583.4374 ANGLE = 1.6612 DIHED = 2.5604 1-4 NB = 1.2387 1-4 EEL = -21.5757 VDWAALS = 1069.1040 EELEC = -4441.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25 TIME(PS) = 0.025 TEMP(K) = 185.21 PRESS = 0.0 Etot = -2256.7078 EKtot = 682.9137 EPtot = -2939.6215 BOND = 540.0986 ANGLE = 1.9221 DIHED = 2.5207 1-4 NB = 1.3458 1-4 EEL = -21.7042 VDWAALS = 1072.4757 EELEC = -4536.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26 TIME(PS) = 0.026 TEMP(K) = 152.28 PRESS = 0.0 Etot = -2285.0484 EKtot = 561.4990 EPtot = -2846.5474 BOND = 694.5288 ANGLE = 2.4237 DIHED = 2.4885 1-4 NB = 1.4250 1-4 EEL = -21.7316 VDWAALS = 1074.8600 EELEC = -4600.5419 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27 TIME(PS) = 0.027 TEMP(K) = 178.06 PRESS = 0.0 Etot = -2441.8478 EKtot = 656.5539 EPtot = -3098.4017 BOND = 547.7403 ANGLE = 3.0243 DIHED = 2.4645 1-4 NB = 1.4659 1-4 EEL = -21.6917 VDWAALS = 1076.4707 EELEC = -4707.8756 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28 TIME(PS) = 0.028 TEMP(K) = 183.76 PRESS = 0.0 Etot = -2569.9976 EKtot = 677.5798 EPtot = -3247.5774 BOND = 500.6791 ANGLE = 3.5200 DIHED = 2.4481 1-4 NB = 1.4707 1-4 EEL = -21.6009 VDWAALS = 1077.2001 EELEC = -4811.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29 TIME(PS) = 0.029 TEMP(K) = 148.77 PRESS = 0.0 Etot = -2434.5027 EKtot = 548.5318 EPtot = -2983.0345 BOND = 668.2922 ANGLE = 3.7863 DIHED = 2.4370 1-4 NB = 1.4438 1-4 EEL = -21.4920 VDWAALS = 1077.1359 EELEC = -4714.6376 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 0.030 TEMP(K) = 183.25 PRESS = 0.0 Etot = -2625.2862 EKtot = 675.6774 EPtot = -3300.9636 BOND = 484.3747 ANGLE = 3.7626 DIHED = 2.4296 1-4 NB = 1.3985 1-4 EEL = -21.3691 VDWAALS = 1076.4428 EELEC = -4848.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31 TIME(PS) = 0.031 TEMP(K) = 190.53 PRESS = 0.0 Etot = -2836.4263 EKtot = 702.5417 EPtot = -3538.9680 BOND = 470.5134 ANGLE = 3.4541 DIHED = 2.4278 1-4 NB = 1.3417 1-4 EEL = -21.2194 VDWAALS = 1075.0344 EELEC = -5070.5200 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32 TIME(PS) = 0.032 TEMP(K) = 191.76 PRESS = 0.0 Etot = -2721.9097 EKtot = 707.0571 EPtot = -3428.9668 BOND = 478.0759 ANGLE = 2.9275 DIHED = 2.4334 1-4 NB = 1.2714 1-4 EEL = -21.0328 VDWAALS = 1072.9971 EELEC = -4965.6392 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33 TIME(PS) = 0.033 TEMP(K) = 191.59 PRESS = 0.0 Etot = -2849.4747 EKtot = 706.4270 EPtot = -3555.9017 BOND = 462.6703 ANGLE = 2.4046 DIHED = 2.4458 1-4 NB = 1.1999 1-4 EEL = -20.8065 VDWAALS = 1070.3054 EELEC = -5074.1212 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34 TIME(PS) = 0.034 TEMP(K) = 138.37 PRESS = 0.0 Etot = -2757.4767 EKtot = 510.2168 EPtot = -3267.6934 BOND = 731.7616 ANGLE = 2.0789 DIHED = 2.4619 1-4 NB = 1.1359 1-4 EEL = -20.5375 VDWAALS = 1066.9090 EELEC = -5051.5032 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35 TIME(PS) = 0.035 TEMP(K) = 161.18 PRESS = 0.0 Etot = -2829.9994 EKtot = 594.3212 EPtot = -3424.3206 BOND = 622.3763 ANGLE = 2.0994 DIHED = 2.4798 1-4 NB = 1.0831 1-4 EEL = -20.2325 VDWAALS = 1062.7906 EELEC = -5094.9172 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36 TIME(PS) = 0.036 TEMP(K) = 187.34 PRESS = 0.0 Etot = -2695.9444 EKtot = 690.7496 EPtot = -3386.6940 BOND = 509.3955 ANGLE = 2.4679 DIHED = 2.5017 1-4 NB = 1.0411 1-4 EEL = -19.9064 VDWAALS = 1058.0219 EELEC = -4940.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37 TIME(PS) = 0.037 TEMP(K) = 167.41 PRESS = 0.0 Etot = -2683.4331 EKtot = 617.2683 EPtot = -3300.7014 BOND = 625.2256 ANGLE = 3.0340 DIHED = 2.5231 1-4 NB = 1.0010 1-4 EEL = -19.5925 VDWAALS = 1052.7918 EELEC = -4965.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38 TIME(PS) = 0.038 TEMP(K) = 184.98 PRESS = 0.0 Etot = -2871.3569 EKtot = 682.0536 EPtot = -3553.4105 BOND = 523.6776 ANGLE = 3.5700 DIHED = 2.5435 1-4 NB = 0.9629 1-4 EEL = -19.3163 VDWAALS = 1047.2748 EELEC = -5112.1229 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39 TIME(PS) = 0.039 TEMP(K) = 169.91 PRESS = 0.0 Etot = -2942.6696 EKtot = 626.4803 EPtot = -3569.1499 BOND = 607.7097 ANGLE = 3.8778 DIHED = 2.5653 1-4 NB = 0.9305 1-4 EEL = -19.1119 VDWAALS = 1041.6205 EELEC = -5206.7418 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 0.040 TEMP(K) = 178.44 PRESS = 0.0 Etot = -2974.4577 EKtot = 657.9375 EPtot = -3632.3952 BOND = 570.8070 ANGLE = 3.8790 DIHED = 2.5871 1-4 NB = 0.8971 1-4 EEL = -18.9591 VDWAALS = 1035.6959 EELEC = -5227.3021 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41 TIME(PS) = 0.041 TEMP(K) = 196.46 PRESS = 0.0 Etot = -3053.5913 EKtot = 724.3817 EPtot = -3777.9730 BOND = 456.1056 ANGLE = 3.6139 DIHED = 2.6053 1-4 NB = 0.8665 1-4 EEL = -18.8508 VDWAALS = 1029.6583 EELEC = -5251.9717 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42 TIME(PS) = 0.042 TEMP(K) = 143.50 PRESS = 0.0 Etot = -3021.7064 EKtot = 529.1213 EPtot = -3550.8276 BOND = 698.9066 ANGLE = 3.1534 DIHED = 2.6265 1-4 NB = 0.8429 1-4 EEL = -18.7650 VDWAALS = 1023.5963 EELEC = -5261.1883 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43 TIME(PS) = 0.043 TEMP(K) = 150.75 PRESS = 0.0 Etot = -3040.7627 EKtot = 555.8358 EPtot = -3596.5985 BOND = 635.1730 ANGLE = 2.6196 DIHED = 2.6412 1-4 NB = 0.8259 1-4 EEL = -18.6966 VDWAALS = 1017.6337 EELEC = -5236.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44 TIME(PS) = 0.044 TEMP(K) = 174.43 PRESS = 0.0 Etot = -3082.1262 EKtot = 643.1554 EPtot = -3725.2816 BOND = 515.3949 ANGLE = 2.1250 DIHED = 2.6451 1-4 NB = 0.8165 1-4 EEL = -18.6302 VDWAALS = 1011.8327 EELEC = -5239.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45 TIME(PS) = 0.045 TEMP(K) = 175.29 PRESS = 0.0 Etot = -3203.2586 EKtot = 646.3244 EPtot = -3849.5830 BOND = 522.4482 ANGLE = 1.7954 DIHED = 2.6391 1-4 NB = 0.8148 1-4 EEL = -18.5662 VDWAALS = 1006.2369 EELEC = -5364.9510 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46 TIME(PS) = 0.046 TEMP(K) = 199.06 PRESS = 0.0 Etot = -3186.8702 EKtot = 733.9806 EPtot = -3920.8509 BOND = 380.3307 ANGLE = 1.6991 DIHED = 2.6292 1-4 NB = 0.8180 1-4 EEL = -18.5191 VDWAALS = 1000.7995 EELEC = -5288.6084 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47 TIME(PS) = 0.047 TEMP(K) = 162.41 PRESS = 0.0 Etot = -3267.5569 EKtot = 598.8460 EPtot = -3866.4030 BOND = 553.6390 ANGLE = 1.8597 DIHED = 2.6151 1-4 NB = 0.8249 1-4 EEL = -18.5116 VDWAALS = 995.3780 EELEC = -5402.2082 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48 TIME(PS) = 0.048 TEMP(K) = 157.37 PRESS = 0.0 Etot = -3214.3654 EKtot = 580.2655 EPtot = -3794.6308 BOND = 583.4659 ANGLE = 2.2223 DIHED = 2.5977 1-4 NB = 0.8357 1-4 EEL = -18.5542 VDWAALS = 989.9768 EELEC = -5355.1750 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49 TIME(PS) = 0.049 TEMP(K) = 189.69 PRESS = 0.0 Etot = -3190.2864 EKtot = 699.4250 EPtot = -3889.7114 BOND = 436.3380 ANGLE = 2.6885 DIHED = 2.5793 1-4 NB = 0.8500 1-4 EEL = -18.6614 VDWAALS = 984.6324 EELEC = -5298.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50 TIME(PS) = 0.050 TEMP(K) = 159.55 PRESS = 0.0 Etot = -3219.5889 EKtot = 588.2833 EPtot = -3807.8722 BOND = 618.5333 ANGLE = 3.1792 DIHED = 2.5635 1-4 NB = 0.8643 1-4 EEL = -18.8220 VDWAALS = 979.3649 EELEC = -5393.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51 TIME(PS) = 0.051 TEMP(K) = 163.44 PRESS = 0.0 Etot = -3125.0960 EKtot = 602.6411 EPtot = -3727.7370 BOND = 605.4594 ANGLE = 3.5608 DIHED = 2.5519 1-4 NB = 0.8801 1-4 EEL = -19.0184 VDWAALS = 974.0787 EELEC = -5295.2494 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52 TIME(PS) = 0.052 TEMP(K) = 167.19 PRESS = 0.0 Etot = -3256.4570 EKtot = 616.4565 EPtot = -3872.9136 BOND = 604.2739 ANGLE = 3.7833 DIHED = 2.5471 1-4 NB = 0.8883 1-4 EEL = -19.2123 VDWAALS = 968.8858 EELEC = -5434.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53 TIME(PS) = 0.053 TEMP(K) = 169.73 PRESS = 0.0 Etot = -3178.2892 EKtot = 625.8418 EPtot = -3804.1310 BOND = 625.8681 ANGLE = 3.7412 DIHED = 2.5512 1-4 NB = 0.8803 1-4 EEL = -19.3878 VDWAALS = 963.8617 EELEC = -5381.6457 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54 TIME(PS) = 0.054 TEMP(K) = 211.35 PRESS = 0.0 Etot = -3234.6650 EKtot = 779.3009 EPtot = -4013.9659 BOND = 417.5879 ANGLE = 3.4967 DIHED = 2.5656 1-4 NB = 0.8630 1-4 EEL = -19.5374 VDWAALS = 959.0281 EELEC = -5377.9698 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55 TIME(PS) = 0.055 TEMP(K) = 176.14 PRESS = 0.0 Etot = -3202.7950 EKtot = 649.4692 EPtot = -3852.2642 BOND = 580.5341 ANGLE = 3.1768 DIHED = 2.5924 1-4 NB = 0.8412 1-4 EEL = -19.6645 VDWAALS = 954.3097 EELEC = -5374.0540 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56 TIME(PS) = 0.056 TEMP(K) = 154.41 PRESS = 0.0 Etot = -3171.7554 EKtot = 569.3624 EPtot = -3741.1177 BOND = 662.4701 ANGLE = 2.8719 DIHED = 2.6314 1-4 NB = 0.8195 1-4 EEL = -19.7752 VDWAALS = 949.3971 EELEC = -5339.5325 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57 TIME(PS) = 0.057 TEMP(K) = 178.16 PRESS = 0.0 Etot = -3233.6741 EKtot = 656.9211 EPtot = -3890.5952 BOND = 529.5284 ANGLE = 2.7766 DIHED = 2.6768 1-4 NB = 0.8052 1-4 EEL = -19.8809 VDWAALS = 944.3317 EELEC = -5350.8329 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58 TIME(PS) = 0.058 TEMP(K) = 166.59 PRESS = 0.0 Etot = -3229.2799 EKtot = 614.2591 EPtot = -3843.5391 BOND = 600.8795 ANGLE = 2.9016 DIHED = 2.7264 1-4 NB = 0.8018 1-4 EEL = -20.0005 VDWAALS = 939.2638 EELEC = -5370.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59 TIME(PS) = 0.059 TEMP(K) = 186.22 PRESS = 0.0 Etot = -3386.6438 EKtot = 686.6476 EPtot = -4073.2914 BOND = 488.2575 ANGLE = 3.1457 DIHED = 2.7810 1-4 NB = 0.8082 1-4 EEL = -20.1376 VDWAALS = 934.4174 EELEC = -5482.5636 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60 TIME(PS) = 0.060 TEMP(K) = 175.58 PRESS = 0.0 Etot = -3285.7717 EKtot = 647.4106 EPtot = -3933.1824 BOND = 528.8869 ANGLE = 3.3383 DIHED = 2.8320 1-4 NB = 0.8226 1-4 EEL = -20.2784 VDWAALS = 929.9753 EELEC = -5378.7591 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61 TIME(PS) = 0.061 TEMP(K) = 159.53 PRESS = 0.0 Etot = -3327.4073 EKtot = 588.2198 EPtot = -3915.6272 BOND = 614.3596 ANGLE = 3.4240 DIHED = 2.8846 1-4 NB = 0.8441 1-4 EEL = -20.4170 VDWAALS = 925.9859 EELEC = -5442.7085 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62 TIME(PS) = 0.062 TEMP(K) = 203.36 PRESS = 0.0 Etot = -3420.8075 EKtot = 749.8209 EPtot = -4170.6284 BOND = 391.4652 ANGLE = 3.3894 DIHED = 2.9435 1-4 NB = 0.8705 1-4 EEL = -20.5179 VDWAALS = 922.2896 EELEC = -5471.0688 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63 TIME(PS) = 0.063 TEMP(K) = 184.88 PRESS = 0.0 Etot = -3485.6562 EKtot = 681.6836 EPtot = -4167.3398 BOND = 486.4768 ANGLE = 3.2669 DIHED = 2.9980 1-4 NB = 0.9019 1-4 EEL = -20.5871 VDWAALS = 918.8322 EELEC = -5559.2285 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64 TIME(PS) = 0.064 TEMP(K) = 164.00 PRESS = 0.0 Etot = -3456.9840 EKtot = 604.7228 EPtot = -4061.7068 BOND = 575.4243 ANGLE = 3.1233 DIHED = 3.0545 1-4 NB = 0.9353 1-4 EEL = -20.5913 VDWAALS = 915.5824 EELEC = -5539.2352 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65 TIME(PS) = 0.065 TEMP(K) = 168.65 PRESS = 0.0 Etot = -3620.7197 EKtot = 621.8363 EPtot = -4242.5560 BOND = 546.9280 ANGLE = 3.0313 DIHED = 3.0956 1-4 NB = 0.9706 1-4 EEL = -20.5610 VDWAALS = 912.2409 EELEC = -5688.2614 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66 TIME(PS) = 0.066 TEMP(K) = 155.93 PRESS = 0.0 Etot = -3636.0998 EKtot = 574.9678 EPtot = -4211.0677 BOND = 648.0695 ANGLE = 3.0343 DIHED = 3.1283 1-4 NB = 1.0136 1-4 EEL = -20.5153 VDWAALS = 908.7152 EELEC = -5754.5131 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67 TIME(PS) = 0.067 TEMP(K) = 194.45 PRESS = 0.0 Etot = -3691.1370 EKtot = 716.9972 EPtot = -4408.1343 BOND = 479.3557 ANGLE = 3.1140 DIHED = 3.1541 1-4 NB = 1.0584 1-4 EEL = -20.4714 VDWAALS = 905.0385 EELEC = -5779.3836 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68 TIME(PS) = 0.068 TEMP(K) = 189.30 PRESS = 0.0 Etot = -3709.6482 EKtot = 698.0109 EPtot = -4407.6591 BOND = 515.3405 ANGLE = 3.2654 DIHED = 3.1672 1-4 NB = 1.1034 1-4 EEL = -20.4530 VDWAALS = 901.4559 EELEC = -5811.5383 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69 TIME(PS) = 0.069 TEMP(K) = 156.39 PRESS = 0.0 Etot = -3698.0355 EKtot = 576.6612 EPtot = -4274.6967 BOND = 682.0780 ANGLE = 3.4654 DIHED = 3.1733 1-4 NB = 1.1407 1-4 EEL = -20.4701 VDWAALS = 898.1243 EELEC = -5842.2083 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70 TIME(PS) = 0.070 TEMP(K) = 183.58 PRESS = 0.0 Etot = -3886.6495 EKtot = 676.9009 EPtot = -4563.5504 BOND = 536.9277 ANGLE = 3.7357 DIHED = 3.1808 1-4 NB = 1.1616 1-4 EEL = -20.5116 VDWAALS = 895.1578 EELEC = -5983.2024 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71 TIME(PS) = 0.071 TEMP(K) = 177.19 PRESS = 0.0 Etot = -3921.0539 EKtot = 653.3493 EPtot = -4574.4032 BOND = 577.9642 ANGLE = 4.0578 DIHED = 3.2004 1-4 NB = 1.1663 1-4 EEL = -20.5513 VDWAALS = 892.5762 EELEC = -6032.8169 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72 TIME(PS) = 0.072 TEMP(K) = 178.12 PRESS = 0.0 Etot = -3897.1132 EKtot = 656.7730 EPtot = -4553.8861 BOND = 556.5247 ANGLE = 4.4339 DIHED = 3.2282 1-4 NB = 1.1528 1-4 EEL = -20.5704 VDWAALS = 890.3599 EELEC = -5989.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73 TIME(PS) = 0.073 TEMP(K) = 178.05 PRESS = 0.0 Etot = -3926.3484 EKtot = 656.5237 EPtot = -4582.8721 BOND = 519.3159 ANGLE = 4.8189 DIHED = 3.2561 1-4 NB = 1.1351 1-4 EEL = -20.5454 VDWAALS = 888.3338 EELEC = -5979.1865 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74 TIME(PS) = 0.074 TEMP(K) = 148.57 PRESS = 0.0 Etot = -3930.3711 EKtot = 547.8112 EPtot = -4478.1823 BOND = 659.7108 ANGLE = 5.1407 DIHED = 3.2774 1-4 NB = 1.1104 1-4 EEL = -20.4668 VDWAALS = 886.2707 EELEC = -6013.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75 TIME(PS) = 0.075 TEMP(K) = 186.82 PRESS = 0.0 Etot = -4033.4012 EKtot = 688.8562 EPtot = -4722.2574 BOND = 468.7310 ANGLE = 5.3375 DIHED = 3.2801 1-4 NB = 1.0844 1-4 EEL = -20.3568 VDWAALS = 884.1393 EELEC = -6064.4729 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76 TIME(PS) = 0.076 TEMP(K) = 197.35 PRESS = 0.0 Etot = -3948.2147 EKtot = 727.6612 EPtot = -4675.8759 BOND = 426.3372 ANGLE = 5.2854 DIHED = 3.2566 1-4 NB = 1.0552 1-4 EEL = -20.2460 VDWAALS = 881.9805 EELEC = -5973.5449 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77 TIME(PS) = 0.077 TEMP(K) = 169.16 PRESS = 0.0 Etot = -3924.3503 EKtot = 623.7446 EPtot = -4548.0949 BOND = 566.2837 ANGLE = 4.9874 DIHED = 3.2177 1-4 NB = 1.0230 1-4 EEL = -20.1653 VDWAALS = 879.8925 EELEC = -5983.3339 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78 TIME(PS) = 0.078 TEMP(K) = 177.31 PRESS = 0.0 Etot = -3904.2534 EKtot = 653.7948 EPtot = -4558.0482 BOND = 503.5551 ANGLE = 4.5172 DIHED = 3.1574 1-4 NB = 0.9890 1-4 EEL = -20.1194 VDWAALS = 878.0796 EELEC = -5928.2271 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79 TIME(PS) = 0.079 TEMP(K) = 161.15 PRESS = 0.0 Etot = -3838.6503 EKtot = 594.2056 EPtot = -4432.8559 BOND = 595.6053 ANGLE = 4.0276 DIHED = 3.0759 1-4 NB = 0.9518 1-4 EEL = -20.1233 VDWAALS = 876.6133 EELEC = -5893.0064 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80 TIME(PS) = 0.080 TEMP(K) = 178.69 PRESS = 0.0 Etot = -3953.9123 EKtot = 658.8781 EPtot = -4612.7905 BOND = 524.7615 ANGLE = 3.6667 DIHED = 2.9975 1-4 NB = 0.9170 1-4 EEL = -20.1768 VDWAALS = 875.4222 EELEC = -6000.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81 TIME(PS) = 0.081 TEMP(K) = 192.08 PRESS = 0.0 Etot = -4012.3483 EKtot = 708.2426 EPtot = -4720.5909 BOND = 461.9781 ANGLE = 3.4907 DIHED = 2.9307 1-4 NB = 0.8851 1-4 EEL = -20.2245 VDWAALS = 874.3978 EELEC = -6044.0490 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82 TIME(PS) = 0.082 TEMP(K) = 153.06 PRESS = 0.0 Etot = -4003.4214 EKtot = 564.3818 EPtot = -4567.8031 BOND = 666.5807 ANGLE = 3.5138 DIHED = 2.8730 1-4 NB = 0.8497 1-4 EEL = -20.2425 VDWAALS = 873.5617 EELEC = -6094.9396 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83 TIME(PS) = 0.083 TEMP(K) = 173.26 PRESS = 0.0 Etot = -3959.4822 EKtot = 638.8650 EPtot = -4598.3472 BOND = 566.3670 ANGLE = 3.5921 DIHED = 2.8275 1-4 NB = 0.8148 1-4 EEL = -20.2226 VDWAALS = 872.6750 EELEC = -6024.4011 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84 TIME(PS) = 0.084 TEMP(K) = 186.28 PRESS = 0.0 Etot = -3905.3603 EKtot = 686.8482 EPtot = -4592.2085 BOND = 521.1688 ANGLE = 3.5968 DIHED = 2.7950 1-4 NB = 0.7794 1-4 EEL = -20.1617 VDWAALS = 871.6988 EELEC = -5972.0857 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85 TIME(PS) = 0.085 TEMP(K) = 176.87 PRESS = 0.0 Etot = -3848.7051 EKtot = 652.1482 EPtot = -4500.8533 BOND = 583.4289 ANGLE = 3.4981 DIHED = 2.7761 1-4 NB = 0.7440 1-4 EEL = -20.0660 VDWAALS = 870.6001 EELEC = -5941.8345 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86 TIME(PS) = 0.086 TEMP(K) = 184.34 PRESS = 0.0 Etot = -3857.8069 EKtot = 679.7065 EPtot = -4537.5134 BOND = 528.2102 ANGLE = 3.2895 DIHED = 2.7666 1-4 NB = 0.7119 1-4 EEL = -19.9656 VDWAALS = 869.5639 EELEC = -5922.0900 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87 TIME(PS) = 0.087 TEMP(K) = 151.25 PRESS = 0.0 Etot = -3902.8460 EKtot = 557.6769 EPtot = -4460.5229 BOND = 685.8627 ANGLE = 3.0780 DIHED = 2.7708 1-4 NB = 0.6856 1-4 EEL = -19.8942 VDWAALS = 868.7675 EELEC = -6001.7932 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88 TIME(PS) = 0.088 TEMP(K) = 165.99 PRESS = 0.0 Etot = -3872.1753 EKtot = 612.0386 EPtot = -4484.2139 BOND = 602.4992 ANGLE = 2.9004 DIHED = 2.7872 1-4 NB = 0.6691 1-4 EEL = -19.8902 VDWAALS = 868.3591 EELEC = -5941.5387 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89 TIME(PS) = 0.089 TEMP(K) = 194.96 PRESS = 0.0 Etot = -4002.9740 EKtot = 718.8531 EPtot = -4721.8271 BOND = 442.4757 ANGLE = 2.8028 DIHED = 2.8171 1-4 NB = 0.6601 1-4 EEL = -19.9330 VDWAALS = 868.2174 EELEC = -6018.8672 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90 TIME(PS) = 0.090 TEMP(K) = 167.21 PRESS = 0.0 Etot = -3980.7736 EKtot = 616.5576 EPtot = -4597.3312 BOND = 566.9054 ANGLE = 2.7678 DIHED = 2.8599 1-4 NB = 0.6607 1-4 EEL = -20.0252 VDWAALS = 868.2378 EELEC = -6018.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91 TIME(PS) = 0.091 TEMP(K) = 173.31 PRESS = 0.0 Etot = -3941.6340 EKtot = 639.0487 EPtot = -4580.6828 BOND = 507.1378 ANGLE = 2.7606 DIHED = 2.9111 1-4 NB = 0.6716 1-4 EEL = -20.1462 VDWAALS = 868.1530 EELEC = -5942.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92 TIME(PS) = 0.092 TEMP(K) = 169.65 PRESS = 0.0 Etot = -3898.0172 EKtot = 625.5497 EPtot = -4523.5668 BOND = 525.0319 ANGLE = 2.7213 DIHED = 2.9601 1-4 NB = 0.6857 1-4 EEL = -20.2604 VDWAALS = 867.8924 EELEC = -5902.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93 TIME(PS) = 0.093 TEMP(K) = 170.65 PRESS = 0.0 Etot = -3831.0828 EKtot = 629.2181 EPtot = -4460.3009 BOND = 537.5368 ANGLE = 2.6447 DIHED = 3.0015 1-4 NB = 0.6932 1-4 EEL = -20.3366 VDWAALS = 867.5930 EELEC = -5851.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94 TIME(PS) = 0.094 TEMP(K) = 194.97 PRESS = 0.0 Etot = -3789.9897 EKtot = 718.9005 EPtot = -4508.8901 BOND = 418.1359 ANGLE = 2.5040 DIHED = 3.0276 1-4 NB = 0.6952 1-4 EEL = -20.3325 VDWAALS = 867.4489 EELEC = -5780.3693 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95 TIME(PS) = 0.095 TEMP(K) = 160.60 PRESS = 0.0 Etot = -3518.8640 EKtot = 592.1606 EPtot = -4111.0246 BOND = 604.7717 ANGLE = 2.3069 DIHED = 3.0423 1-4 NB = 0.6959 1-4 EEL = -20.2422 VDWAALS = 867.3739 EELEC = -5568.9731 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96 TIME(PS) = 0.096 TEMP(K) = 161.50 PRESS = 0.0 Etot = -3687.2718 EKtot = 595.5006 EPtot = -4282.7724 BOND = 617.1586 ANGLE = 2.1641 DIHED = 3.0374 1-4 NB = 0.6950 1-4 EEL = -20.1047 VDWAALS = 867.4769 EELEC = -5753.1998 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97 TIME(PS) = 0.097 TEMP(K) = 189.21 PRESS = 0.0 Etot = -4015.1444 EKtot = 697.6742 EPtot = -4712.8186 BOND = 505.7345 ANGLE = 2.1274 DIHED = 3.0125 1-4 NB = 0.7006 1-4 EEL = -19.9419 VDWAALS = 867.8523 EELEC = -6072.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98 TIME(PS) = 0.098 TEMP(K) = 178.00 PRESS = 0.0 Etot = -3858.6158 EKtot = 656.3243 EPtot = -4514.9401 BOND = 592.6926 ANGLE = 2.2334 DIHED = 2.9840 1-4 NB = 0.7079 1-4 EEL = -19.7804 VDWAALS = 868.4535 EELEC = -5962.2310 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99 TIME(PS) = 0.099 TEMP(K) = 188.82 PRESS = 0.0 Etot = -3885.8500 EKtot = 696.2267 EPtot = -4582.0768 BOND = 532.4059 ANGLE = 2.4658 DIHED = 2.9465 1-4 NB = 0.7201 1-4 EEL = -19.6559 VDWAALS = 869.2891 EELEC = -5970.2483 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 169.55 PRESS = 0.0 Etot = -3634.6790 EKtot = 625.1566 EPtot = -4259.8356 BOND = 625.7124 ANGLE = 2.8233 DIHED = 2.9094 1-4 NB = 0.7330 1-4 EEL = -19.5735 VDWAALS = 870.1221 EELEC = -5742.5623 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 101 TIME(PS) = 0.101 TEMP(K) = 163.31 PRESS = 0.0 Etot = -3411.4522 EKtot = 602.1768 EPtot = -4013.6289 BOND = 668.5237 ANGLE = 3.2742 DIHED = 2.8720 1-4 NB = 0.7525 1-4 EEL = -19.4994 VDWAALS = 870.7240 EELEC = -5540.2760 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 102 TIME(PS) = 0.102 TEMP(K) = 200.72 PRESS = 0.0 Etot = -3462.8883 EKtot = 740.1132 EPtot = -4203.0015 BOND = 480.5234 ANGLE = 3.8222 DIHED = 2.8291 1-4 NB = 0.7760 1-4 EEL = -19.4220 VDWAALS = 871.2294 EELEC = -5542.7596 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 103 TIME(PS) = 0.103 TEMP(K) = 179.57 PRESS = 0.0 Etot = -3313.8361 EKtot = 662.1341 EPtot = -3975.9702 BOND = 582.7293 ANGLE = 4.3342 DIHED = 2.7816 1-4 NB = 0.7998 1-4 EEL = -19.3422 VDWAALS = 871.7701 EELEC = -5419.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 104 TIME(PS) = 0.104 TEMP(K) = 172.18 PRESS = 0.0 Etot = -3277.2975 EKtot = 634.8646 EPtot = -3912.1621 BOND = 591.7279 ANGLE = 4.6430 DIHED = 2.7333 1-4 NB = 0.8216 1-4 EEL = -19.2378 VDWAALS = 872.5333 EELEC = -5365.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 105 TIME(PS) = 0.105 TEMP(K) = 180.70 PRESS = 0.0 Etot = -3286.7801 EKtot = 666.2658 EPtot = -3953.0459 BOND = 525.2423 ANGLE = 4.6023 DIHED = 2.6889 1-4 NB = 0.8433 1-4 EEL = -19.1214 VDWAALS = 873.4707 EELEC = -5340.7720 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 106 TIME(PS) = 0.106 TEMP(K) = 172.15 PRESS = 0.0 Etot = -3274.6882 EKtot = 634.7698 EPtot = -3909.4580 BOND = 570.1279 ANGLE = 4.1942 DIHED = 2.6608 1-4 NB = 0.8630 1-4 EEL = -19.0312 VDWAALS = 874.4030 EELEC = -5342.6757 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 107 TIME(PS) = 0.107 TEMP(K) = 197.55 PRESS = 0.0 Etot = -3289.9439 EKtot = 728.4277 EPtot = -4018.3716 BOND = 427.6213 ANGLE = 3.5145 DIHED = 2.6533 1-4 NB = 0.8825 1-4 EEL = -19.0048 VDWAALS = 875.3424 EELEC = -5309.3807 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 108 TIME(PS) = 0.108 TEMP(K) = 177.03 PRESS = 0.0 Etot = -3429.1192 EKtot = 652.7450 EPtot = -4081.8642 BOND = 517.7076 ANGLE = 2.7621 DIHED = 2.6675 1-4 NB = 0.9078 1-4 EEL = -19.0750 VDWAALS = 876.2121 EELEC = -5463.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 109 TIME(PS) = 0.109 TEMP(K) = 155.23 PRESS = 0.0 Etot = -3389.5140 EKtot = 572.3727 EPtot = -3961.8867 BOND = 624.4662 ANGLE = 2.2621 DIHED = 2.7018 1-4 NB = 0.9371 1-4 EEL = -19.2431 VDWAALS = 877.2096 EELEC = -5450.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 110 TIME(PS) = 0.110 TEMP(K) = 185.84 PRESS = 0.0 Etot = -3426.2529 EKtot = 685.2361 EPtot = -4111.4890 BOND = 478.2921 ANGLE = 2.2218 DIHED = 2.7484 1-4 NB = 0.9720 1-4 EEL = -19.4866 VDWAALS = 878.0924 EELEC = -5454.3292 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 111 TIME(PS) = 0.111 TEMP(K) = 178.81 PRESS = 0.0 Etot = -3373.6816 EKtot = 659.3085 EPtot = -4032.9900 BOND = 541.9918 ANGLE = 2.7074 DIHED = 2.8014 1-4 NB = 1.0120 1-4 EEL = -19.8057 VDWAALS = 878.9360 EELEC = -5440.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 112 TIME(PS) = 0.112 TEMP(K) = 180.56 PRESS = 0.0 Etot = -3418.3455 EKtot = 665.7720 EPtot = -4084.1175 BOND = 538.3455 ANGLE = 3.6307 DIHED = 2.8575 1-4 NB = 1.0593 1-4 EEL = -20.1559 VDWAALS = 879.8590 EELEC = -5489.7136 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 113 TIME(PS) = 0.113 TEMP(K) = 174.43 PRESS = 0.0 Etot = -3422.2825 EKtot = 643.1679 EPtot = -4065.4504 BOND = 561.6587 ANGLE = 4.8295 DIHED = 2.9185 1-4 NB = 1.1042 1-4 EEL = -20.4690 VDWAALS = 880.9500 EELEC = -5496.4423 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 114 TIME(PS) = 0.114 TEMP(K) = 152.65 PRESS = 0.0 Etot = -3363.8013 EKtot = 562.8678 EPtot = -3926.6691 BOND = 683.1040 ANGLE = 5.9394 DIHED = 2.9787 1-4 NB = 1.1403 1-4 EEL = -20.7283 VDWAALS = 882.2154 EELEC = -5481.3186 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 115 TIME(PS) = 0.115 TEMP(K) = 185.62 PRESS = 0.0 Etot = -3376.0340 EKtot = 684.4288 EPtot = -4060.4628 BOND = 522.9169 ANGLE = 6.6347 DIHED = 3.0382 1-4 NB = 1.1683 1-4 EEL = -20.9453 VDWAALS = 883.5515 EELEC = -5456.8271 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 116 TIME(PS) = 0.116 TEMP(K) = 181.25 PRESS = 0.0 Etot = -3265.0703 EKtot = 668.3023 EPtot = -3933.3726 BOND = 548.9754 ANGLE = 6.7259 DIHED = 3.0958 1-4 NB = 1.1824 1-4 EEL = -21.0930 VDWAALS = 884.8605 EELEC = -5357.1196 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 117 TIME(PS) = 0.117 TEMP(K) = 160.79 PRESS = 0.0 Etot = -3255.5289 EKtot = 592.8825 EPtot = -3848.4115 BOND = 643.9446 ANGLE = 6.0998 DIHED = 3.1461 1-4 NB = 1.1862 1-4 EEL = -21.1815 VDWAALS = 885.9391 EELEC = -5367.5458 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 118 TIME(PS) = 0.118 TEMP(K) = 176.86 PRESS = 0.0 Etot = -3188.5168 EKtot = 652.1239 EPtot = -3840.6407 BOND = 548.7276 ANGLE = 5.0000 DIHED = 3.1870 1-4 NB = 1.1867 1-4 EEL = -21.2275 VDWAALS = 887.0086 EELEC = -5264.5231 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 119 TIME(PS) = 0.119 TEMP(K) = 169.94 PRESS = 0.0 Etot = -3229.3399 EKtot = 626.6231 EPtot = -3855.9630 BOND = 594.8175 ANGLE = 3.7790 DIHED = 3.2157 1-4 NB = 1.1818 1-4 EEL = -21.2164 VDWAALS = 887.9155 EELEC = -5325.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 120 TIME(PS) = 0.120 TEMP(K) = 189.17 PRESS = 0.0 Etot = -3184.5744 EKtot = 697.5232 EPtot = -3882.0976 BOND = 497.9392 ANGLE = 2.7921 DIHED = 3.2316 1-4 NB = 1.1691 1-4 EEL = -21.1636 VDWAALS = 888.7803 EELEC = -5254.8463 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 121 TIME(PS) = 0.121 TEMP(K) = 189.62 PRESS = 0.0 Etot = -3115.8035 EKtot = 699.1712 EPtot = -3814.9747 BOND = 481.4718 ANGLE = 2.2842 DIHED = 3.2444 1-4 NB = 1.1614 1-4 EEL = -21.0607 VDWAALS = 889.5443 EELEC = -5171.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 122 TIME(PS) = 0.122 TEMP(K) = 157.48 PRESS = 0.0 Etot = -3107.6127 EKtot = 580.6515 EPtot = -3688.2642 BOND = 635.9492 ANGLE = 2.3601 DIHED = 3.2495 1-4 NB = 1.1506 1-4 EEL = -20.9054 VDWAALS = 890.1300 EELEC = -5200.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 123 TIME(PS) = 0.123 TEMP(K) = 182.41 PRESS = 0.0 Etot = -3274.2733 EKtot = 672.5930 EPtot = -3946.8663 BOND = 506.7058 ANGLE = 2.9962 DIHED = 3.2519 1-4 NB = 1.1362 1-4 EEL = -20.6927 VDWAALS = 890.5903 EELEC = -5330.8539 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 124 TIME(PS) = 0.124 TEMP(K) = 188.49 PRESS = 0.0 Etot = -3247.4066 EKtot = 695.0244 EPtot = -3942.4310 BOND = 494.9803 ANGLE = 3.9925 DIHED = 3.2470 1-4 NB = 1.1223 1-4 EEL = -20.4316 VDWAALS = 890.8397 EELEC = -5316.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 125 TIME(PS) = 0.125 TEMP(K) = 182.66 PRESS = 0.0 Etot = -3279.0515 EKtot = 673.4930 EPtot = -3952.5445 BOND = 540.4041 ANGLE = 5.0045 DIHED = 3.2373 1-4 NB = 1.1061 1-4 EEL = -20.1408 VDWAALS = 891.0075 EELEC = -5373.1631 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 126 TIME(PS) = 0.126 TEMP(K) = 190.08 PRESS = 0.0 Etot = -3378.8708 EKtot = 700.8799 EPtot = -4079.7506 BOND = 506.2757 ANGLE = 5.6870 DIHED = 3.2161 1-4 NB = 1.0852 1-4 EEL = -19.8451 VDWAALS = 891.0008 EELEC = -5467.1704 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 127 TIME(PS) = 0.127 TEMP(K) = 166.73 PRESS = 0.0 Etot = -3306.9870 EKtot = 614.7696 EPtot = -3921.7566 BOND = 647.3787 ANGLE = 5.8752 DIHED = 3.1880 1-4 NB = 1.0599 1-4 EEL = -19.5766 VDWAALS = 891.0985 EELEC = -5450.7804 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 128 TIME(PS) = 0.128 TEMP(K) = 188.06 PRESS = 0.0 Etot = -3394.3178 EKtot = 693.4336 EPtot = -4087.7514 BOND = 562.9382 ANGLE = 5.3937 DIHED = 3.1491 1-4 NB = 1.0351 1-4 EEL = -19.3319 VDWAALS = 891.3586 EELEC = -5532.2943 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 129 TIME(PS) = 0.129 TEMP(K) = 199.81 PRESS = 0.0 Etot = -3386.9503 EKtot = 736.7312 EPtot = -4123.6815 BOND = 518.1060 ANGLE = 4.4529 DIHED = 3.0993 1-4 NB = 1.0144 1-4 EEL = -19.1156 VDWAALS = 891.7993 EELEC = -5523.0378 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 130 TIME(PS) = 0.130 TEMP(K) = 169.33 PRESS = 0.0 Etot = -3276.8517 EKtot = 624.3677 EPtot = -3901.2194 BOND = 673.1330 ANGLE = 3.2719 DIHED = 3.0443 1-4 NB = 1.0002 1-4 EEL = -18.9273 VDWAALS = 892.4092 EELEC = -5455.1507 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 131 TIME(PS) = 0.131 TEMP(K) = 179.53 PRESS = 0.0 Etot = -3403.5327 EKtot = 661.9802 EPtot = -4065.5129 BOND = 605.9325 ANGLE = 2.1640 DIHED = 2.9896 1-4 NB = 0.9926 1-4 EEL = -18.7816 VDWAALS = 892.8620 EELEC = -5551.6720 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 132 TIME(PS) = 0.132 TEMP(K) = 177.06 PRESS = 0.0 Etot = -3328.7061 EKtot = 652.8451 EPtot = -3981.5512 BOND = 617.6812 ANGLE = 1.4082 DIHED = 2.9446 1-4 NB = 0.9976 1-4 EEL = -18.6853 VDWAALS = 893.1721 EELEC = -5479.0696 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 133 TIME(PS) = 0.133 TEMP(K) = 184.66 PRESS = 0.0 Etot = -3293.0402 EKtot = 680.8671 EPtot = -3973.9073 BOND = 574.5750 ANGLE = 1.2160 DIHED = 2.9182 1-4 NB = 1.0166 1-4 EEL = -18.6111 VDWAALS = 893.2751 EELEC = -5428.2972 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 134 TIME(PS) = 0.134 TEMP(K) = 199.59 PRESS = 0.0 Etot = -3273.7474 EKtot = 735.9174 EPtot = -4009.6648 BOND = 471.5203 ANGLE = 1.6319 DIHED = 2.9075 1-4 NB = 1.0491 1-4 EEL = -18.5500 VDWAALS = 893.0948 EELEC = -5361.3184 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 135 TIME(PS) = 0.135 TEMP(K) = 165.57 PRESS = 0.0 Etot = -3081.7378 EKtot = 610.5127 EPtot = -3692.2505 BOND = 621.7657 ANGLE = 2.4854 DIHED = 2.9174 1-4 NB = 1.0907 1-4 EEL = -18.4937 VDWAALS = 892.5240 EELEC = -5194.5402 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 136 TIME(PS) = 0.136 TEMP(K) = 174.34 PRESS = 0.0 Etot = -3027.7123 EKtot = 642.8359 EPtot = -3670.5482 BOND = 561.9514 ANGLE = 3.5015 DIHED = 2.9445 1-4 NB = 1.1374 1-4 EEL = -18.4375 VDWAALS = 891.4604 EELEC = -5113.1060 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 137 TIME(PS) = 0.137 TEMP(K) = 190.04 PRESS = 0.0 Etot = -2980.1673 EKtot = 700.7123 EPtot = -3680.8796 BOND = 484.2224 ANGLE = 4.3606 DIHED = 2.9848 1-4 NB = 1.1826 1-4 EEL = -18.3912 VDWAALS = 889.8985 EELEC = -5045.1373 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 138 TIME(PS) = 0.138 TEMP(K) = 176.33 PRESS = 0.0 Etot = -2950.6137 EKtot = 650.1804 EPtot = -3600.7941 BOND = 562.1029 ANGLE = 4.8430 DIHED = 3.0297 1-4 NB = 1.2208 1-4 EEL = -18.3439 VDWAALS = 888.2103 EELEC = -5041.8569 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 139 TIME(PS) = 0.139 TEMP(K) = 186.85 PRESS = 0.0 Etot = -2782.6340 EKtot = 688.9459 EPtot = -3471.5799 BOND = 499.9469 ANGLE = 4.7410 DIHED = 3.0782 1-4 NB = 1.2431 1-4 EEL = -18.2939 VDWAALS = 886.4390 EELEC = -4848.7342 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 140 TIME(PS) = 0.140 TEMP(K) = 170.90 PRESS = 0.0 Etot = -2861.9462 EKtot = 630.1349 EPtot = -3492.0811 BOND = 587.5903 ANGLE = 4.0926 DIHED = 3.1310 1-4 NB = 1.2518 1-4 EEL = -18.2491 VDWAALS = 884.6147 EELEC = -4954.5126 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 141 TIME(PS) = 0.141 TEMP(K) = 177.54 PRESS = 0.0 Etot = -2880.6522 EKtot = 654.6461 EPtot = -3535.2983 BOND = 575.7973 ANGLE = 3.0832 DIHED = 3.1944 1-4 NB = 1.2464 1-4 EEL = -18.2044 VDWAALS = 882.6368 EELEC = -4983.0521 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 142 TIME(PS) = 0.142 TEMP(K) = 205.62 PRESS = 0.0 Etot = -2941.6004 EKtot = 758.1738 EPtot = -3699.7742 BOND = 453.2707 ANGLE = 1.9532 DIHED = 3.2722 1-4 NB = 1.2373 1-4 EEL = -18.1689 VDWAALS = 880.4643 EELEC = -5021.8030 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 143 TIME(PS) = 0.143 TEMP(K) = 179.44 PRESS = 0.0 Etot = -3053.7753 EKtot = 661.6463 EPtot = -3715.4216 BOND = 603.1612 ANGLE = 1.0602 DIHED = 3.3726 1-4 NB = 1.2352 1-4 EEL = -18.1691 VDWAALS = 878.3077 EELEC = -5184.3895 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 144 TIME(PS) = 0.144 TEMP(K) = 178.62 PRESS = 0.0 Etot = -3142.3335 EKtot = 658.6074 EPtot = -3800.9409 BOND = 606.3491 ANGLE = 0.7082 DIHED = 3.4824 1-4 NB = 1.2503 1-4 EEL = -18.2112 VDWAALS = 876.4158 EELEC = -5270.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 145 TIME(PS) = 0.145 TEMP(K) = 184.19 PRESS = 0.0 Etot = -3178.2700 EKtot = 679.1676 EPtot = -3857.4376 BOND = 587.5982 ANGLE = 0.9895 DIHED = 3.6184 1-4 NB = 1.2818 1-4 EEL = -18.2863 VDWAALS = 874.8067 EELEC = -5307.4460 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 146 TIME(PS) = 0.146 TEMP(K) = 179.00 PRESS = 0.0 Etot = -3127.9532 EKtot = 660.0221 EPtot = -3787.9753 BOND = 633.5891 ANGLE = 1.8252 DIHED = 3.7529 1-4 NB = 1.3285 1-4 EEL = -18.4117 VDWAALS = 873.3144 EELEC = -5283.3736 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 147 TIME(PS) = 0.147 TEMP(K) = 200.13 PRESS = 0.0 Etot = -3050.4455 EKtot = 737.9235 EPtot = -3788.3691 BOND = 524.5058 ANGLE = 2.9464 DIHED = 3.8616 1-4 NB = 1.3730 1-4 EEL = -18.5883 VDWAALS = 871.9194 EELEC = -5174.3870 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 148 TIME(PS) = 0.148 TEMP(K) = 178.68 PRESS = 0.0 Etot = -3126.2033 EKtot = 658.8372 EPtot = -3785.0405 BOND = 626.8546 ANGLE = 4.0720 DIHED = 3.9414 1-4 NB = 1.4108 1-4 EEL = -18.8079 VDWAALS = 870.4770 EELEC = -5272.9885 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 149 TIME(PS) = 0.149 TEMP(K) = 173.10 PRESS = 0.0 Etot = -3149.9996 EKtot = 638.2635 EPtot = -3788.2631 BOND = 639.6342 ANGLE = 4.9546 DIHED = 3.9965 1-4 NB = 1.4356 1-4 EEL = -19.0667 VDWAALS = 869.0548 EELEC = -5288.2721 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 150 TIME(PS) = 0.150 TEMP(K) = 199.61 PRESS = 0.0 Etot = -3105.4123 EKtot = 736.0203 EPtot = -3841.4326 BOND = 488.9031 ANGLE = 5.4254 DIHED = 4.0115 1-4 NB = 1.4434 1-4 EEL = -19.3237 VDWAALS = 867.5884 EELEC = -5189.4808 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 151 TIME(PS) = 0.151 TEMP(K) = 185.89 PRESS = 0.0 Etot = -3092.8408 EKtot = 685.4188 EPtot = -3778.2595 BOND = 550.5924 ANGLE = 5.4485 DIHED = 4.0021 1-4 NB = 1.4374 1-4 EEL = -19.5605 VDWAALS = 866.1298 EELEC = -5186.3093 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 152 TIME(PS) = 0.152 TEMP(K) = 187.19 PRESS = 0.0 Etot = -3217.4800 EKtot = 690.2137 EPtot = -3907.6937 BOND = 520.7341 ANGLE = 5.1504 DIHED = 3.9647 1-4 NB = 1.4269 1-4 EEL = -19.7680 VDWAALS = 864.5001 EELEC = -5283.7020 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 153 TIME(PS) = 0.153 TEMP(K) = 179.17 PRESS = 0.0 Etot = -3196.2683 EKtot = 660.6574 EPtot = -3856.9257 BOND = 549.6578 ANGLE = 4.7048 DIHED = 3.9028 1-4 NB = 1.4143 1-4 EEL = -19.9587 VDWAALS = 862.7770 EELEC = -5259.4237 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 154 TIME(PS) = 0.154 TEMP(K) = 170.56 PRESS = 0.0 Etot = -3226.5760 EKtot = 628.9093 EPtot = -3855.4853 BOND = 605.0665 ANGLE = 4.3206 DIHED = 3.8336 1-4 NB = 1.4080 1-4 EEL = -20.1363 VDWAALS = 861.2124 EELEC = -5311.1901 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 155 TIME(PS) = 0.155 TEMP(K) = 202.86 PRESS = 0.0 Etot = -3055.3525 EKtot = 748.0103 EPtot = -3803.3628 BOND = 452.3025 ANGLE = 4.0814 DIHED = 3.7504 1-4 NB = 1.4101 1-4 EEL = -20.2961 VDWAALS = 859.8344 EELEC = -5104.4455 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 156 TIME(PS) = 0.156 TEMP(K) = 190.71 PRESS = 0.0 Etot = -2937.6847 EKtot = 703.1884 EPtot = -3640.8731 BOND = 528.6004 ANGLE = 4.0535 DIHED = 3.6508 1-4 NB = 1.4233 1-4 EEL = -20.4452 VDWAALS = 858.7235 EELEC = -5016.8793 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 157 TIME(PS) = 0.157 TEMP(K) = 178.14 PRESS = 0.0 Etot = -2955.9600 EKtot = 656.8296 EPtot = -3612.7896 BOND = 600.2742 ANGLE = 4.1900 DIHED = 3.5364 1-4 NB = 1.4456 1-4 EEL = -20.5739 VDWAALS = 857.8193 EELEC = -5059.4812 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 158 TIME(PS) = 0.158 TEMP(K) = 191.91 PRESS = 0.0 Etot = -2960.4810 EKtot = 707.6295 EPtot = -3668.1104 BOND = 544.0377 ANGLE = 4.3386 DIHED = 3.4083 1-4 NB = 1.4780 1-4 EEL = -20.6633 VDWAALS = 856.9771 EELEC = -5057.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 159 TIME(PS) = 0.159 TEMP(K) = 184.02 PRESS = 0.0 Etot = -2786.4373 EKtot = 678.5142 EPtot = -3464.9515 BOND = 612.5357 ANGLE = 4.4234 DIHED = 3.2703 1-4 NB = 1.5163 1-4 EEL = -20.6936 VDWAALS = 856.2680 EELEC = -4922.2715 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 160 TIME(PS) = 0.160 TEMP(K) = 199.89 PRESS = 0.0 Etot = -2678.9588 EKtot = 737.0311 EPtot = -3415.9898 BOND = 538.0579 ANGLE = 4.3693 DIHED = 3.1363 1-4 NB = 1.5501 1-4 EEL = -20.6327 VDWAALS = 855.7000 EELEC = -4798.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 161 TIME(PS) = 0.161 TEMP(K) = 191.11 PRESS = 0.0 Etot = -2725.2926 EKtot = 704.6824 EPtot = -3429.9750 BOND = 577.4686 ANGLE = 4.0786 DIHED = 3.0176 1-4 NB = 1.5777 1-4 EEL = -20.4823 VDWAALS = 855.2837 EELEC = -4850.9188 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 162 TIME(PS) = 0.162 TEMP(K) = 172.63 PRESS = 0.0 Etot = -2774.1716 EKtot = 636.5411 EPtot = -3410.7128 BOND = 676.9840 ANGLE = 3.4623 DIHED = 2.9277 1-4 NB = 1.5829 1-4 EEL = -20.2283 VDWAALS = 854.9816 EELEC = -4930.4229 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 163 TIME(PS) = 0.163 TEMP(K) = 201.70 PRESS = 0.0 Etot = -2936.3556 EKtot = 743.7156 EPtot = -3680.0713 BOND = 541.4751 ANGLE = 2.6410 DIHED = 2.8614 1-4 NB = 1.5552 1-4 EEL = -19.8949 VDWAALS = 854.7845 EELEC = -5063.4936 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 164 TIME(PS) = 0.164 TEMP(K) = 200.56 PRESS = 0.0 Etot = -3190.2599 EKtot = 739.4997 EPtot = -3929.7596 BOND = 562.8671 ANGLE = 1.7922 DIHED = 2.8189 1-4 NB = 1.4998 1-4 EEL = -19.5213 VDWAALS = 854.6767 EELEC = -5333.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 165 TIME(PS) = 0.165 TEMP(K) = 195.83 PRESS = 0.0 Etot = -3231.1458 EKtot = 722.0718 EPtot = -3953.2176 BOND = 576.4739 ANGLE = 1.1090 DIHED = 2.7983 1-4 NB = 1.4230 1-4 EEL = -19.1488 VDWAALS = 854.7213 EELEC = -5370.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 166 TIME(PS) = 0.166 TEMP(K) = 197.39 PRESS = 0.0 Etot = -3133.0437 EKtot = 727.8080 EPtot = -3860.8517 BOND = 540.3050 ANGLE = 0.7766 DIHED = 2.7988 1-4 NB = 1.3291 1-4 EEL = -18.8134 VDWAALS = 854.9065 EELEC = -5242.1542 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 167 TIME(PS) = 0.167 TEMP(K) = 179.59 PRESS = 0.0 Etot = -2942.3854 EKtot = 662.1919 EPtot = -3604.5773 BOND = 618.8023 ANGLE = 0.8872 DIHED = 2.8176 1-4 NB = 1.2330 1-4 EEL = -18.5506 VDWAALS = 855.1912 EELEC = -5064.9579 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 168 TIME(PS) = 0.168 TEMP(K) = 202.62 PRESS = 0.0 Etot = -2895.4433 EKtot = 747.1246 EPtot = -3642.5678 BOND = 497.0691 ANGLE = 1.3843 DIHED = 2.8517 1-4 NB = 1.1393 1-4 EEL = -18.3742 VDWAALS = 855.4799 EELEC = -4982.1180 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 169 TIME(PS) = 0.169 TEMP(K) = 204.07 PRESS = 0.0 Etot = -2723.3396 EKtot = 752.4667 EPtot = -3475.8063 BOND = 488.0304 ANGLE = 2.1033 DIHED = 2.9006 1-4 NB = 1.0524 1-4 EEL = -18.2582 VDWAALS = 855.7514 EELEC = -4807.3862 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 170 TIME(PS) = 0.170 TEMP(K) = 180.88 PRESS = 0.0 Etot = -2707.9983 EKtot = 666.9294 EPtot = -3374.9277 BOND = 600.5320 ANGLE = 2.8598 DIHED = 2.9612 1-4 NB = 0.9709 1-4 EEL = -18.1705 VDWAALS = 855.8791 EELEC = -4819.9602 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 171 TIME(PS) = 0.171 TEMP(K) = 194.67 PRESS = 0.0 Etot = -2787.8016 EKtot = 717.8053 EPtot = -3505.6069 BOND = 523.7280 ANGLE = 3.4621 DIHED = 3.0317 1-4 NB = 0.8976 1-4 EEL = -18.0873 VDWAALS = 855.8008 EELEC = -4874.4397 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 172 TIME(PS) = 0.172 TEMP(K) = 192.42 PRESS = 0.0 Etot = -2571.4452 EKtot = 709.4865 EPtot = -3280.9317 BOND = 556.3611 ANGLE = 3.8328 DIHED = 3.0994 1-4 NB = 0.8344 1-4 EEL = -17.9981 VDWAALS = 855.4687 EELEC = -4682.5301 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 173 TIME(PS) = 0.173 TEMP(K) = 199.79 PRESS = 0.0 Etot = -2660.0022 EKtot = 736.6717 EPtot = -3396.6739 BOND = 541.3917 ANGLE = 3.8719 DIHED = 3.1604 1-4 NB = 0.7846 1-4 EEL = -17.8931 VDWAALS = 855.0543 EELEC = -4783.0436 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 174 TIME(PS) = 0.174 TEMP(K) = 201.97 PRESS = 0.0 Etot = -2603.9246 EKtot = 744.6972 EPtot = -3348.6219 BOND = 536.1305 ANGLE = 3.6446 DIHED = 3.2128 1-4 NB = 0.7483 1-4 EEL = -17.8066 VDWAALS = 854.6195 EELEC = -4729.1710 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 175 TIME(PS) = 0.175 TEMP(K) = 173.16 PRESS = 0.0 Etot = -2473.6682 EKtot = 638.4717 EPtot = -3112.1399 BOND = 687.5612 ANGLE = 3.2193 DIHED = 3.2478 1-4 NB = 0.7266 1-4 EEL = -17.7720 VDWAALS = 854.1169 EELEC = -4643.2396 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 176 TIME(PS) = 0.176 TEMP(K) = 189.66 PRESS = 0.0 Etot = -2644.5883 EKtot = 699.3037 EPtot = -3343.8920 BOND = 600.3550 ANGLE = 2.7016 DIHED = 3.2744 1-4 NB = 0.7190 1-4 EEL = -17.8317 VDWAALS = 853.5858 EELEC = -4786.6960 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 177 TIME(PS) = 0.177 TEMP(K) = 199.88 PRESS = 0.0 Etot = -2526.5590 EKtot = 736.9861 EPtot = -3263.5451 BOND = 549.7791 ANGLE = 2.2552 DIHED = 3.2875 1-4 NB = 0.7260 1-4 EEL = -17.9903 VDWAALS = 853.0654 EELEC = -4654.6679 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 178 TIME(PS) = 0.178 TEMP(K) = 189.16 PRESS = 0.0 Etot = -2604.1826 EKtot = 697.4739 EPtot = -3301.6565 BOND = 604.3626 ANGLE = 1.9240 DIHED = 3.2916 1-4 NB = 0.7496 1-4 EEL = -18.2509 VDWAALS = 852.4766 EELEC = -4746.2101 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 179 TIME(PS) = 0.179 TEMP(K) = 197.48 PRESS = 0.0 Etot = -2723.5068 EKtot = 728.1478 EPtot = -3451.6546 BOND = 549.2611 ANGLE = 1.7783 DIHED = 3.2897 1-4 NB = 0.7958 1-4 EEL = -18.5997 VDWAALS = 851.7902 EELEC = -4839.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 180 TIME(PS) = 0.180 TEMP(K) = 183.95 PRESS = 0.0 Etot = -2642.2630 EKtot = 678.2620 EPtot = -3320.5250 BOND = 618.4320 ANGLE = 1.8703 DIHED = 3.2888 1-4 NB = 0.8638 1-4 EEL = -19.0055 VDWAALS = 851.0363 EELEC = -4777.0108 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 181 TIME(PS) = 0.181 TEMP(K) = 195.59 PRESS = 0.0 Etot = -2451.2913 EKtot = 721.1920 EPtot = -3172.4833 BOND = 560.1722 ANGLE = 2.2080 DIHED = 3.2792 1-4 NB = 0.9480 1-4 EEL = -19.3997 VDWAALS = 850.2192 EELEC = -4569.9102 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 182 TIME(PS) = 0.182 TEMP(K) = 209.59 PRESS = 0.0 Etot = -2393.5345 EKtot = 772.8131 EPtot = -3166.3476 BOND = 478.8346 ANGLE = 2.7325 DIHED = 3.2604 1-4 NB = 1.0387 1-4 EEL = -19.7563 VDWAALS = 849.4606 EELEC = -4481.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 183 TIME(PS) = 0.183 TEMP(K) = 183.25 PRESS = 0.0 Etot = -2395.5996 EKtot = 675.6736 EPtot = -3071.2732 BOND = 602.1498 ANGLE = 3.2570 DIHED = 3.2282 1-4 NB = 1.1204 1-4 EEL = -20.0538 VDWAALS = 848.8774 EELEC = -4509.8524 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 184 TIME(PS) = 0.184 TEMP(K) = 188.79 PRESS = 0.0 Etot = -2546.0480 EKtot = 696.1023 EPtot = -3242.1502 BOND = 564.0606 ANGLE = 3.6629 DIHED = 3.1832 1-4 NB = 1.1839 1-4 EEL = -20.2804 VDWAALS = 848.5490 EELEC = -4642.5093 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 185 TIME(PS) = 0.185 TEMP(K) = 194.74 PRESS = 0.0 Etot = -2563.3588 EKtot = 718.0650 EPtot = -3281.4237 BOND = 544.2980 ANGLE = 3.8327 DIHED = 3.1270 1-4 NB = 1.2256 1-4 EEL = -20.4718 VDWAALS = 848.3960 EELEC = -4661.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 186 TIME(PS) = 0.186 TEMP(K) = 195.96 PRESS = 0.0 Etot = -2438.0146 EKtot = 722.5371 EPtot = -3160.5517 BOND = 553.9669 ANGLE = 3.7601 DIHED = 3.0744 1-4 NB = 1.2458 1-4 EEL = -20.6618 VDWAALS = 848.2985 EELEC = -4550.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 187 TIME(PS) = 0.187 TEMP(K) = 209.68 PRESS = 0.0 Etot = -2438.5073 EKtot = 773.1361 EPtot = -3211.6434 BOND = 482.0133 ANGLE = 3.5107 DIHED = 3.0224 1-4 NB = 1.2377 1-4 EEL = -20.8522 VDWAALS = 848.0347 EELEC = -4528.6100 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 188 TIME(PS) = 0.188 TEMP(K) = 187.75 PRESS = 0.0 Etot = -2419.8770 EKtot = 692.2663 EPtot = -3112.1433 BOND = 600.1384 ANGLE = 3.2735 DIHED = 2.9837 1-4 NB = 1.2077 1-4 EEL = -21.0659 VDWAALS = 847.7341 EELEC = -4546.4148 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 189 TIME(PS) = 0.189 TEMP(K) = 190.40 PRESS = 0.0 Etot = -2366.2079 EKtot = 702.0617 EPtot = -3068.2696 BOND = 603.8431 ANGLE = 3.1570 DIHED = 2.9509 1-4 NB = 1.1661 1-4 EEL = -21.2984 VDWAALS = 847.4623 EELEC = -4505.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 190 TIME(PS) = 0.190 TEMP(K) = 207.86 PRESS = 0.0 Etot = -2568.0117 EKtot = 766.4358 EPtot = -3334.4474 BOND = 537.1735 ANGLE = 3.1815 DIHED = 2.9195 1-4 NB = 1.1168 1-4 EEL = -21.5158 VDWAALS = 847.3807 EELEC = -4704.7036 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 191 TIME(PS) = 0.191 TEMP(K) = 192.20 PRESS = 0.0 Etot = -2599.9886 EKtot = 708.6683 EPtot = -3308.6570 BOND = 632.3050 ANGLE = 3.3517 DIHED = 2.8876 1-4 NB = 1.0633 1-4 EEL = -21.6939 VDWAALS = 847.4568 EELEC = -4774.0275 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 192 TIME(PS) = 0.192 TEMP(K) = 194.84 PRESS = 0.0 Etot = -2616.1181 EKtot = 718.4208 EPtot = -3334.5390 BOND = 606.5365 ANGLE = 3.5887 DIHED = 2.8516 1-4 NB = 1.0136 1-4 EEL = -21.8135 VDWAALS = 847.8503 EELEC = -4774.5661 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 193 TIME(PS) = 0.193 TEMP(K) = 189.38 PRESS = 0.0 Etot = -2589.7625 EKtot = 698.2803 EPtot = -3288.0428 BOND = 623.9195 ANGLE = 3.8446 DIHED = 2.8153 1-4 NB = 0.9678 1-4 EEL = -21.8627 VDWAALS = 848.4414 EELEC = -4746.1687 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 194 TIME(PS) = 0.194 TEMP(K) = 190.96 PRESS = 0.0 Etot = -2741.4635 EKtot = 704.1314 EPtot = -3445.5949 BOND = 618.0381 ANGLE = 4.0673 DIHED = 2.7836 1-4 NB = 0.9281 1-4 EEL = -21.8310 VDWAALS = 849.1983 EELEC = -4898.7793 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 195 TIME(PS) = 0.195 TEMP(K) = 214.51 PRESS = 0.0 Etot = -2960.5824 EKtot = 790.9308 EPtot = -3751.5132 BOND = 493.9248 ANGLE = 4.2214 DIHED = 2.7599 1-4 NB = 0.8992 1-4 EEL = -21.7525 VDWAALS = 849.9909 EELEC = -5081.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 196 TIME(PS) = 0.196 TEMP(K) = 195.54 PRESS = 0.0 Etot = -3068.4628 EKtot = 721.0066 EPtot = -3789.4695 BOND = 581.4629 ANGLE = 4.2745 DIHED = 2.7469 1-4 NB = 0.8765 1-4 EEL = -21.6488 VDWAALS = 850.5267 EELEC = -5207.7082 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 197 TIME(PS) = 0.197 TEMP(K) = 188.98 PRESS = 0.0 Etot = -3042.8032 EKtot = 696.7995 EPtot = -3739.6027 BOND = 595.2963 ANGLE = 4.2527 DIHED = 2.7428 1-4 NB = 0.8584 1-4 EEL = -21.5535 VDWAALS = 850.9738 EELEC = -5172.1731 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 198 TIME(PS) = 0.198 TEMP(K) = 199.70 PRESS = 0.0 Etot = -3017.3075 EKtot = 736.3441 EPtot = -3753.6516 BOND = 529.0442 ANGLE = 4.2489 DIHED = 2.7480 1-4 NB = 0.8402 1-4 EEL = -21.4867 VDWAALS = 851.3978 EELEC = -5120.4439 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 199 TIME(PS) = 0.199 TEMP(K) = 193.24 PRESS = 0.0 Etot = -3127.7967 EKtot = 712.5317 EPtot = -3840.3284 BOND = 566.6857 ANGLE = 4.2576 DIHED = 2.7695 1-4 NB = 0.8267 1-4 EEL = -21.4355 VDWAALS = 851.8273 EELEC = -5245.2596 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 205.42 PRESS = 0.0 Etot = -2982.7334 EKtot = 757.4432 EPtot = -3740.1767 BOND = 505.8254 ANGLE = 4.3062 DIHED = 2.8019 1-4 NB = 0.8100 1-4 EEL = -21.3774 VDWAALS = 852.4480 EELEC = -5084.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 201 TIME(PS) = 0.201 TEMP(K) = 194.44 PRESS = 0.0 Etot = -2768.6704 EKtot = 716.9360 EPtot = -3485.6063 BOND = 566.3493 ANGLE = 4.3489 DIHED = 2.8458 1-4 NB = 0.7985 1-4 EEL = -21.3056 VDWAALS = 853.2859 EELEC = -4891.9291 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 202 TIME(PS) = 0.202 TEMP(K) = 186.99 PRESS = 0.0 Etot = -2735.4516 EKtot = 689.4733 EPtot = -3424.9250 BOND = 612.0917 ANGLE = 4.3688 DIHED = 2.8908 1-4 NB = 0.7825 1-4 EEL = -21.1884 VDWAALS = 854.1654 EELEC = -4878.0357 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 203 TIME(PS) = 0.203 TEMP(K) = 212.24 PRESS = 0.0 Etot = -2792.3647 EKtot = 782.5894 EPtot = -3574.9542 BOND = 492.0672 ANGLE = 4.3492 DIHED = 2.9260 1-4 NB = 0.7644 1-4 EEL = -21.0367 VDWAALS = 855.0682 EELEC = -4909.0925 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 204 TIME(PS) = 0.204 TEMP(K) = 203.75 PRESS = 0.0 Etot = -2648.7162 EKtot = 751.2692 EPtot = -3399.9854 BOND = 548.7331 ANGLE = 4.3122 DIHED = 2.9576 1-4 NB = 0.7402 1-4 EEL = -20.8538 VDWAALS = 855.8501 EELEC = -4791.7249 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 205 TIME(PS) = 0.205 TEMP(K) = 197.65 PRESS = 0.0 Etot = -2653.6227 EKtot = 728.7977 EPtot = -3382.4204 BOND = 584.0407 ANGLE = 4.2278 DIHED = 2.9743 1-4 NB = 0.7163 1-4 EEL = -20.6429 VDWAALS = 856.5917 EELEC = -4810.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 206 TIME(PS) = 0.206 TEMP(K) = 196.31 PRESS = 0.0 Etot = -2676.9436 EKtot = 723.8464 EPtot = -3400.7900 BOND = 601.6663 ANGLE = 4.0703 DIHED = 2.9833 1-4 NB = 0.6899 1-4 EEL = -20.4335 VDWAALS = 857.3490 EELEC = -4847.1153 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 207 TIME(PS) = 0.207 TEMP(K) = 187.37 PRESS = 0.0 Etot = -2637.6881 EKtot = 690.8868 EPtot = -3328.5749 BOND = 669.6965 ANGLE = 3.8282 DIHED = 2.9831 1-4 NB = 0.6551 1-4 EEL = -20.2441 VDWAALS = 858.2303 EELEC = -4843.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 208 TIME(PS) = 0.208 TEMP(K) = 209.47 PRESS = 0.0 Etot = -2619.5663 EKtot = 772.3821 EPtot = -3391.9484 BOND = 562.9797 ANGLE = 3.5657 DIHED = 2.9786 1-4 NB = 0.6151 1-4 EEL = -20.1062 VDWAALS = 859.3176 EELEC = -4801.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 209 TIME(PS) = 0.209 TEMP(K) = 204.49 PRESS = 0.0 Etot = -2618.7965 EKtot = 753.9982 EPtot = -3372.7947 BOND = 581.7794 ANGLE = 3.3716 DIHED = 2.9716 1-4 NB = 0.5668 1-4 EEL = -20.0082 VDWAALS = 860.7747 EELEC = -4802.2506 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 210 TIME(PS) = 0.210 TEMP(K) = 190.37 PRESS = 0.0 Etot = -2762.5511 EKtot = 701.9467 EPtot = -3464.4978 BOND = 641.4898 ANGLE = 3.3176 DIHED = 2.9560 1-4 NB = 0.5180 1-4 EEL = -19.9634 VDWAALS = 862.4842 EELEC = -4955.3000 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 211 TIME(PS) = 0.211 TEMP(K) = 205.43 PRESS = 0.0 Etot = -2902.4084 EKtot = 757.4548 EPtot = -3659.8631 BOND = 554.3136 ANGLE = 3.4877 DIHED = 2.9356 1-4 NB = 0.4666 1-4 EEL = -19.9354 VDWAALS = 864.2479 EELEC = -5065.3792 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 212 TIME(PS) = 0.212 TEMP(K) = 201.44 PRESS = 0.0 Etot = -3002.5827 EKtot = 742.7669 EPtot = -3745.3495 BOND = 572.3943 ANGLE = 3.8796 DIHED = 2.9163 1-4 NB = 0.4132 1-4 EEL = -19.9051 VDWAALS = 865.9094 EELEC = -5170.9573 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 213 TIME(PS) = 0.213 TEMP(K) = 205.34 PRESS = 0.0 Etot = -3019.6592 EKtot = 757.1549 EPtot = -3776.8141 BOND = 534.8012 ANGLE = 4.3675 DIHED = 2.8854 1-4 NB = 0.3662 1-4 EEL = -19.8811 VDWAALS = 867.3623 EELEC = -5166.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 214 TIME(PS) = 0.214 TEMP(K) = 202.86 PRESS = 0.0 Etot = -3065.1741 EKtot = 748.0082 EPtot = -3813.1824 BOND = 526.3053 ANGLE = 4.7424 DIHED = 2.8416 1-4 NB = 0.3278 1-4 EEL = -19.8542 VDWAALS = 868.6740 EELEC = -5196.2194 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 215 TIME(PS) = 0.215 TEMP(K) = 185.03 PRESS = 0.0 Etot = -2909.5032 EKtot = 682.2459 EPtot = -3591.7491 BOND = 614.3993 ANGLE = 4.8194 DIHED = 2.7868 1-4 NB = 0.3035 1-4 EEL = -19.8431 VDWAALS = 869.8700 EELEC = -5064.0849 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 216 TIME(PS) = 0.216 TEMP(K) = 204.69 PRESS = 0.0 Etot = -2819.5347 EKtot = 754.7484 EPtot = -3574.2831 BOND = 523.7238 ANGLE = 4.6028 DIHED = 2.7279 1-4 NB = 0.2938 1-4 EEL = -19.8472 VDWAALS = 871.1569 EELEC = -4956.9410 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 217 TIME(PS) = 0.217 TEMP(K) = 208.71 PRESS = 0.0 Etot = -2926.3801 EKtot = 769.5499 EPtot = -3695.9300 BOND = 520.9995 ANGLE = 4.1094 DIHED = 2.6755 1-4 NB = 0.2991 1-4 EEL = -19.8922 VDWAALS = 872.5278 EELEC = -5076.6490 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 218 TIME(PS) = 0.218 TEMP(K) = 198.73 PRESS = 0.0 Etot = -2735.3227 EKtot = 732.7536 EPtot = -3468.0763 BOND = 580.1610 ANGLE = 3.4989 DIHED = 2.6313 1-4 NB = 0.3182 1-4 EEL = -19.9873 VDWAALS = 874.0122 EELEC = -4908.7107 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 219 TIME(PS) = 0.219 TEMP(K) = 204.20 PRESS = 0.0 Etot = -2736.8607 EKtot = 752.9345 EPtot = -3489.7952 BOND = 552.1277 ANGLE = 2.9062 DIHED = 2.5960 1-4 NB = 0.3493 1-4 EEL = -20.1253 VDWAALS = 875.6324 EELEC = -4903.2815 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 220 TIME(PS) = 0.220 TEMP(K) = 193.81 PRESS = 0.0 Etot = -2538.5288 EKtot = 714.6068 EPtot = -3253.1355 BOND = 618.2013 ANGLE = 2.4807 DIHED = 2.5683 1-4 NB = 0.3874 1-4 EEL = -20.2851 VDWAALS = 877.3924 EELEC = -4733.8805 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 221 TIME(PS) = 0.221 TEMP(K) = 204.47 PRESS = 0.0 Etot = -2600.5763 EKtot = 753.9137 EPtot = -3354.4900 BOND = 578.8776 ANGLE = 2.2611 DIHED = 2.5484 1-4 NB = 0.4307 1-4 EEL = -20.4430 VDWAALS = 879.0702 EELEC = -4797.2350 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 222 TIME(PS) = 0.222 TEMP(K) = 208.37 PRESS = 0.0 Etot = -2453.3109 EKtot = 768.2914 EPtot = -3221.6023 BOND = 565.6766 ANGLE = 2.1809 DIHED = 2.5358 1-4 NB = 0.4746 1-4 EEL = -20.5842 VDWAALS = 880.6127 EELEC = -4652.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 223 TIME(PS) = 0.223 TEMP(K) = 188.02 PRESS = 0.0 Etot = -2370.8757 EKtot = 693.2609 EPtot = -3064.1367 BOND = 671.4260 ANGLE = 2.1433 DIHED = 2.5293 1-4 NB = 0.5183 1-4 EEL = -20.6984 VDWAALS = 882.0290 EELEC = -4602.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 224 TIME(PS) = 0.224 TEMP(K) = 199.28 PRESS = 0.0 Etot = -2434.4364 EKtot = 734.7820 EPtot = -3169.2184 BOND = 610.9830 ANGLE = 2.0928 DIHED = 2.5270 1-4 NB = 0.5630 1-4 EEL = -20.7846 VDWAALS = 883.5164 EELEC = -4648.1160 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 225 TIME(PS) = 0.225 TEMP(K) = 203.28 PRESS = 0.0 Etot = -2390.0618 EKtot = 749.5281 EPtot = -3139.5899 BOND = 591.3890 ANGLE = 2.0348 DIHED = 2.5334 1-4 NB = 0.6133 1-4 EEL = -20.8531 VDWAALS = 885.2938 EELEC = -4600.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 226 TIME(PS) = 0.226 TEMP(K) = 203.12 PRESS = 0.0 Etot = -2301.2048 EKtot = 748.9555 EPtot = -3050.1603 BOND = 585.5958 ANGLE = 2.0069 DIHED = 2.5487 1-4 NB = 0.6690 1-4 EEL = -20.9128 VDWAALS = 887.0938 EELEC = -4507.1617 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 227 TIME(PS) = 0.227 TEMP(K) = 208.51 PRESS = 0.0 Etot = -2475.1913 EKtot = 768.8435 EPtot = -3244.0348 BOND = 537.3516 ANGLE = 2.0174 DIHED = 2.5746 1-4 NB = 0.7303 1-4 EEL = -20.9737 VDWAALS = 888.8131 EELEC = -4654.5481 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 228 TIME(PS) = 0.228 TEMP(K) = 190.75 PRESS = 0.0 Etot = -2284.1711 EKtot = 703.3563 EPtot = -2987.5274 BOND = 612.2564 ANGLE = 2.0453 DIHED = 2.6091 1-4 NB = 0.7933 1-4 EEL = -21.0167 VDWAALS = 890.3042 EELEC = -4474.5190 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 229 TIME(PS) = 0.229 TEMP(K) = 198.58 PRESS = 0.0 Etot = -2265.0160 EKtot = 732.1960 EPtot = -2997.2121 BOND = 561.7639 ANGLE = 2.0999 DIHED = 2.6492 1-4 NB = 0.8499 1-4 EEL = -21.0314 VDWAALS = 891.4741 EELEC = -4435.0176 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 230 TIME(PS) = 0.230 TEMP(K) = 209.37 PRESS = 0.0 Etot = -2360.7672 EKtot = 771.9954 EPtot = -3132.7626 BOND = 502.0936 ANGLE = 2.2187 DIHED = 2.6953 1-4 NB = 0.8936 1-4 EEL = -21.0060 VDWAALS = 892.4418 EELEC = -4512.0997 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 231 TIME(PS) = 0.231 TEMP(K) = 196.98 PRESS = 0.0 Etot = -2353.6762 EKtot = 726.2998 EPtot = -3079.9760 BOND = 563.8651 ANGLE = 2.4658 DIHED = 2.7370 1-4 NB = 0.9220 1-4 EEL = -20.9199 VDWAALS = 893.3712 EELEC = -4522.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 232 TIME(PS) = 0.232 TEMP(K) = 202.17 PRESS = 0.0 Etot = -2394.6390 EKtot = 745.4489 EPtot = -3140.0879 BOND = 536.4132 ANGLE = 2.8969 DIHED = 2.7735 1-4 NB = 0.9414 1-4 EEL = -20.7756 VDWAALS = 894.1735 EELEC = -4556.5109 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 233 TIME(PS) = 0.233 TEMP(K) = 198.40 PRESS = 0.0 Etot = -2320.8916 EKtot = 731.5516 EPtot = -3052.4432 BOND = 570.8498 ANGLE = 3.4316 DIHED = 2.8023 1-4 NB = 0.9519 1-4 EEL = -20.5615 VDWAALS = 894.9391 EELEC = -4504.8564 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 234 TIME(PS) = 0.234 TEMP(K) = 200.80 PRESS = 0.0 Etot = -2380.9409 EKtot = 740.3983 EPtot = -3121.3392 BOND = 580.1200 ANGLE = 3.9463 DIHED = 2.8093 1-4 NB = 0.9623 1-4 EEL = -20.3105 VDWAALS = 895.8804 EELEC = -4584.7472 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 235 TIME(PS) = 0.235 TEMP(K) = 211.78 PRESS = 0.0 Etot = -2277.5288 EKtot = 780.8872 EPtot = -3058.4160 BOND = 534.6912 ANGLE = 4.2751 DIHED = 2.8118 1-4 NB = 0.9789 1-4 EEL = -20.0502 VDWAALS = 897.2023 EELEC = -4478.3250 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 236 TIME(PS) = 0.236 TEMP(K) = 193.82 PRESS = 0.0 Etot = -2304.4378 EKtot = 714.6693 EPtot = -3019.1071 BOND = 633.1839 ANGLE = 4.2347 DIHED = 2.8060 1-4 NB = 1.0082 1-4 EEL = -19.8348 VDWAALS = 898.8431 EELEC = -4539.3483 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 237 TIME(PS) = 0.237 TEMP(K) = 194.33 PRESS = 0.0 Etot = -2170.3697 EKtot = 716.5240 EPtot = -2886.8937 BOND = 633.3838 ANGLE = 3.7908 DIHED = 2.7907 1-4 NB = 1.0562 1-4 EEL = -19.6779 VDWAALS = 900.6377 EELEC = -4408.8750 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 238 TIME(PS) = 0.238 TEMP(K) = 202.85 PRESS = 0.0 Etot = -2222.2484 EKtot = 747.9672 EPtot = -2970.2156 BOND = 596.7741 ANGLE = 3.0639 DIHED = 2.7658 1-4 NB = 1.1171 1-4 EEL = -19.5840 VDWAALS = 902.2597 EELEC = -4456.6121 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 239 TIME(PS) = 0.239 TEMP(K) = 198.82 PRESS = 0.0 Etot = -1940.1802 EKtot = 733.0802 EPtot = -2673.2604 BOND = 626.6170 ANGLE = 2.2775 DIHED = 2.7265 1-4 NB = 1.1949 1-4 EEL = -19.5480 VDWAALS = 903.6165 EELEC = -4190.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 240 TIME(PS) = 0.240 TEMP(K) = 208.23 PRESS = 0.0 Etot = -1975.3782 EKtot = 767.8028 EPtot = -2743.1811 BOND = 574.9785 ANGLE = 1.6598 DIHED = 2.6837 1-4 NB = 1.2839 1-4 EEL = -19.5381 VDWAALS = 904.9207 EELEC = -4209.1694 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 241 TIME(PS) = 0.241 TEMP(K) = 199.65 PRESS = 0.0 Etot = -2225.2067 EKtot = 736.1617 EPtot = -2961.3684 BOND = 613.7699 ANGLE = 1.3601 DIHED = 2.6375 1-4 NB = 1.3782 1-4 EEL = -19.5384 VDWAALS = 906.1802 EELEC = -4467.1560 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 242 TIME(PS) = 0.242 TEMP(K) = 198.84 PRESS = 0.0 Etot = -2164.5498 EKtot = 733.1773 EPtot = -2897.7271 BOND = 613.6497 ANGLE = 1.4911 DIHED = 2.5976 1-4 NB = 1.4770 1-4 EEL = -19.5244 VDWAALS = 907.4279 EELEC = -4404.8460 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 243 TIME(PS) = 0.243 TEMP(K) = 214.14 PRESS = 0.0 Etot = -2018.4946 EKtot = 789.5816 EPtot = -2808.0762 BOND = 529.4875 ANGLE = 1.9729 DIHED = 2.5751 1-4 NB = 1.5714 1-4 EEL = -19.4753 VDWAALS = 908.6154 EELEC = -4232.8233 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 244 TIME(PS) = 0.244 TEMP(K) = 203.49 PRESS = 0.0 Etot = -1998.7860 EKtot = 750.3215 EPtot = -2749.1075 BOND = 578.7995 ANGLE = 2.6304 DIHED = 2.5719 1-4 NB = 1.6594 1-4 EEL = -19.4226 VDWAALS = 909.7248 EELEC = -4225.0708 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 245 TIME(PS) = 0.245 TEMP(K) = 202.28 PRESS = 0.0 Etot = -2208.6879 EKtot = 745.8698 EPtot = -2954.5577 BOND = 573.5541 ANGLE = 3.2083 DIHED = 2.5927 1-4 NB = 1.7118 1-4 EEL = -19.3697 VDWAALS = 910.8639 EELEC = -4427.1187 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 246 TIME(PS) = 0.246 TEMP(K) = 203.37 PRESS = 0.0 Etot = -2326.5872 EKtot = 749.8838 EPtot = -3076.4710 BOND = 561.5594 ANGLE = 3.5731 DIHED = 2.6369 1-4 NB = 1.7251 1-4 EEL = -19.3597 VDWAALS = 912.1578 EELEC = -4538.7637 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 247 TIME(PS) = 0.247 TEMP(K) = 201.10 PRESS = 0.0 Etot = -2302.5446 EKtot = 741.4888 EPtot = -3044.0334 BOND = 577.7541 ANGLE = 3.7030 DIHED = 2.6948 1-4 NB = 1.7007 1-4 EEL = -19.3926 VDWAALS = 913.7000 EELEC = -4524.1934 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 248 TIME(PS) = 0.248 TEMP(K) = 216.13 PRESS = 0.0 Etot = -2283.3393 EKtot = 796.9106 EPtot = -3080.2499 BOND = 506.0901 ANGLE = 3.5943 DIHED = 2.7585 1-4 NB = 1.6499 1-4 EEL = -19.4816 VDWAALS = 915.1793 EELEC = -4490.0404 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 249 TIME(PS) = 0.249 TEMP(K) = 206.92 PRESS = 0.0 Etot = -2256.4301 EKtot = 762.9565 EPtot = -3019.3865 BOND = 565.7484 ANGLE = 3.2897 DIHED = 2.8197 1-4 NB = 1.5744 1-4 EEL = -19.5909 VDWAALS = 916.6099 EELEC = -4489.8377 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 250 TIME(PS) = 0.250 TEMP(K) = 199.44 PRESS = 0.0 Etot = -2219.3350 EKtot = 735.3922 EPtot = -2954.7273 BOND = 621.7345 ANGLE = 2.8377 DIHED = 2.8716 1-4 NB = 1.4866 1-4 EEL = -19.6768 VDWAALS = 917.8831 EELEC = -4481.8640 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 251 TIME(PS) = 0.251 TEMP(K) = 210.11 PRESS = 0.0 Etot = -2374.6373 EKtot = 774.7104 EPtot = -3149.3477 BOND = 585.8563 ANGLE = 2.3740 DIHED = 2.9126 1-4 NB = 1.3887 1-4 EEL = -19.7366 VDWAALS = 919.2176 EELEC = -4641.3603 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 252 TIME(PS) = 0.252 TEMP(K) = 204.64 PRESS = 0.0 Etot = -2186.5154 EKtot = 754.5739 EPtot = -2941.0892 BOND = 631.0724 ANGLE = 2.0479 DIHED = 2.9390 1-4 NB = 1.2911 1-4 EEL = -19.7413 VDWAALS = 920.8346 EELEC = -4479.5329 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 253 TIME(PS) = 0.253 TEMP(K) = 208.55 PRESS = 0.0 Etot = -2164.7333 EKtot = 768.9801 EPtot = -2933.7134 BOND = 612.2238 ANGLE = 1.9866 DIHED = 2.9511 1-4 NB = 1.1967 1-4 EEL = -19.6929 VDWAALS = 922.7517 EELEC = -4455.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 254 TIME(PS) = 0.254 TEMP(K) = 205.29 PRESS = 0.0 Etot = -2397.9142 EKtot = 756.9474 EPtot = -3154.8616 BOND = 624.8656 ANGLE = 2.2819 DIHED = 2.9509 1-4 NB = 1.1104 1-4 EEL = -19.6063 VDWAALS = 924.6526 EELEC = -4691.1167 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 255 TIME(PS) = 0.255 TEMP(K) = 197.30 PRESS = 0.0 Etot = -2233.1865 EKtot = 727.5096 EPtot = -2960.6961 BOND = 665.5531 ANGLE = 2.9240 DIHED = 2.9352 1-4 NB = 1.0387 1-4 EEL = -19.5035 VDWAALS = 926.3090 EELEC = -4539.9526 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 256 TIME(PS) = 0.256 TEMP(K) = 213.12 PRESS = 0.0 Etot = -2271.1506 EKtot = 785.8219 EPtot = -3056.9725 BOND = 580.0633 ANGLE = 3.7489 DIHED = 2.9094 1-4 NB = 0.9861 1-4 EEL = -19.3998 VDWAALS = 927.7288 EELEC = -4553.0092 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 257 TIME(PS) = 0.257 TEMP(K) = 209.43 PRESS = 0.0 Etot = -2239.6134 EKtot = 772.2093 EPtot = -3011.8227 BOND = 587.6300 ANGLE = 4.5157 DIHED = 2.8800 1-4 NB = 0.9562 1-4 EEL = -19.3185 VDWAALS = 928.9589 EELEC = -4517.4451 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 258 TIME(PS) = 0.258 TEMP(K) = 202.45 PRESS = 0.0 Etot = -2180.8198 EKtot = 746.4924 EPtot = -2927.3122 BOND = 606.9310 ANGLE = 4.9554 DIHED = 2.8596 1-4 NB = 0.9426 1-4 EEL = -19.2558 VDWAALS = 929.9759 EELEC = -4453.7209 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 259 TIME(PS) = 0.259 TEMP(K) = 207.51 PRESS = 0.0 Etot = -2173.3168 EKtot = 765.1563 EPtot = -2938.4732 BOND = 572.1277 ANGLE = 4.9383 DIHED = 2.8453 1-4 NB = 0.9438 1-4 EEL = -