------------------------------------------------------- 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 = -19.2182 VDWAALS = 930.8890 EELEC = -4430.9990 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 260 TIME(PS) = 0.260 TEMP(K) = 201.55 PRESS = 0.0 Etot = -2141.2137 EKtot = 743.1694 EPtot = -2884.3831 BOND = 609.5179 ANGLE = 4.5043 DIHED = 2.8412 1-4 NB = 0.9555 1-4 EEL = -19.1867 VDWAALS = 931.7184 EELEC = -4414.7338 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 261 TIME(PS) = 0.261 TEMP(K) = 210.99 PRESS = 0.0 Etot = -2168.6037 EKtot = 777.9651 EPtot = -2946.5688 BOND = 567.0597 ANGLE = 3.7516 DIHED = 2.8434 1-4 NB = 0.9704 1-4 EEL = -19.1559 VDWAALS = 932.8384 EELEC = -4434.8763 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 262 TIME(PS) = 0.262 TEMP(K) = 210.90 PRESS = 0.0 Etot = -2178.8372 EKtot = 777.6435 EPtot = -2956.4807 BOND = 566.0605 ANGLE = 2.9539 DIHED = 2.8433 1-4 NB = 0.9885 1-4 EEL = -19.1228 VDWAALS = 934.2241 EELEC = -4444.4281 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 263 TIME(PS) = 0.263 TEMP(K) = 199.38 PRESS = 0.0 Etot = -2074.2233 EKtot = 735.1650 EPtot = -2809.3884 BOND = 621.6566 ANGLE = 2.2940 DIHED = 2.8418 1-4 NB = 1.0004 1-4 EEL = -19.0827 VDWAALS = 935.9324 EELEC = -4354.0308 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 264 TIME(PS) = 0.264 TEMP(K) = 210.18 PRESS = 0.0 Etot = -2158.0639 EKtot = 774.9685 EPtot = -2933.0325 BOND = 568.3591 ANGLE = 1.9785 DIHED = 2.8367 1-4 NB = 1.0075 1-4 EEL = -19.0530 VDWAALS = 937.7217 EELEC = -4425.8830 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 265 TIME(PS) = 0.265 TEMP(K) = 209.03 PRESS = 0.0 Etot = -2034.8938 EKtot = 770.7475 EPtot = -2805.6413 BOND = 586.5940 ANGLE = 2.0345 DIHED = 2.8305 1-4 NB = 1.0084 1-4 EEL = -19.0190 VDWAALS = 939.1210 EELEC = -4318.2109 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 266 TIME(PS) = 0.266 TEMP(K) = 207.49 PRESS = 0.0 Etot = -1966.3355 EKtot = 765.0459 EPtot = -2731.3815 BOND = 605.1873 ANGLE = 2.3677 DIHED = 2.8284 1-4 NB = 1.0041 1-4 EEL = -19.0021 VDWAALS = 939.8820 EELEC = -4263.6488 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 267 TIME(PS) = 0.267 TEMP(K) = 209.77 PRESS = 0.0 Etot = -2029.2569 EKtot = 773.4787 EPtot = -2802.7356 BOND = 599.0495 ANGLE = 2.8246 DIHED = 2.8310 1-4 NB = 0.9959 1-4 EEL = -19.0249 VDWAALS = 940.2472 EELEC = -4329.6590 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 268 TIME(PS) = 0.268 TEMP(K) = 198.80 PRESS = 0.0 Etot = -1849.5100 EKtot = 733.0369 EPtot = -2582.5469 BOND = 663.9970 ANGLE = 3.2131 DIHED = 2.8421 1-4 NB = 0.9808 1-4 EEL = -19.0778 VDWAALS = 940.3697 EELEC = -4174.8717 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 269 TIME(PS) = 0.269 TEMP(K) = 209.14 PRESS = 0.0 Etot = -1852.1013 EKtot = 771.1451 EPtot = -2623.2464 BOND = 618.2333 ANGLE = 3.4512 DIHED = 2.8645 1-4 NB = 0.9608 1-4 EEL = -19.1671 VDWAALS = 940.4328 EELEC = -4170.0219 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 270 TIME(PS) = 0.270 TEMP(K) = 213.02 PRESS = 0.0 Etot = -1858.8019 EKtot = 785.4384 EPtot = -2644.2403 BOND = 603.9650 ANGLE = 3.5184 DIHED = 2.8950 1-4 NB = 0.9373 1-4 EEL = -19.2929 VDWAALS = 940.4788 EELEC = -4176.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 271 TIME(PS) = 0.271 TEMP(K) = 204.26 PRESS = 0.0 Etot = -1781.6698 EKtot = 753.1547 EPtot = -2534.8245 BOND = 648.5273 ANGLE = 3.4743 DIHED = 2.9299 1-4 NB = 0.9143 1-4 EEL = -19.4306 VDWAALS = 940.4386 EELEC = -4111.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 272 TIME(PS) = 0.272 TEMP(K) = 210.31 PRESS = 0.0 Etot = -1732.4632 EKtot = 775.4707 EPtot = -2507.9340 BOND = 605.9224 ANGLE = 3.4449 DIHED = 2.9671 1-4 NB = 0.8899 1-4 EEL = -19.5591 VDWAALS = 940.4777 EELEC = -4042.0768 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 273 TIME(PS) = 0.273 TEMP(K) = 205.57 PRESS = 0.0 Etot = -1741.9310 EKtot = 757.9689 EPtot = -2499.8999 BOND = 618.7376 ANGLE = 3.4877 DIHED = 3.0033 1-4 NB = 0.8684 1-4 EEL = -19.6757 VDWAALS = 940.5172 EELEC = -4046.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 274 TIME(PS) = 0.274 TEMP(K) = 209.19 PRESS = 0.0 Etot = -1946.5567 EKtot = 771.3507 EPtot = -2717.9074 BOND = 585.7820 ANGLE = 3.7615 DIHED = 3.0360 1-4 NB = 0.8543 1-4 EEL = -19.7853 VDWAALS = 940.4304 EELEC = -4231.9864 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 275 TIME(PS) = 0.275 TEMP(K) = 214.87 PRESS = 0.0 Etot = -1922.7262 EKtot = 792.2764 EPtot = -2715.0026 BOND = 540.4119 ANGLE = 4.2460 DIHED = 3.0596 1-4 NB = 0.8516 1-4 EEL = -19.8930 VDWAALS = 940.0865 EELEC = -4183.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 276 TIME(PS) = 0.276 TEMP(K) = 201.72 PRESS = 0.0 Etot = -1772.9418 EKtot = 743.7825 EPtot = -2516.7243 BOND = 600.5449 ANGLE = 4.8876 DIHED = 3.0781 1-4 NB = 0.8613 1-4 EEL = -19.9863 VDWAALS = 939.3908 EELEC = -4045.5006 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 277 TIME(PS) = 0.277 TEMP(K) = 208.25 PRESS = 0.0 Etot = -1759.9360 EKtot = 767.8604 EPtot = -2527.7964 BOND = 567.8020 ANGLE = 5.5827 DIHED = 3.0881 1-4 NB = 0.8834 1-4 EEL = -20.0793 VDWAALS = 938.6616 EELEC = -4023.7348 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 278 TIME(PS) = 0.278 TEMP(K) = 212.60 PRESS = 0.0 Etot = -1808.8034 EKtot = 783.8949 EPtot = -2592.6983 BOND = 556.9066 ANGLE = 6.2156 DIHED = 3.0950 1-4 NB = 0.9065 1-4 EEL = -20.1621 VDWAALS = 937.9666 EELEC = -4077.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 279 TIME(PS) = 0.279 TEMP(K) = 207.88 PRESS = 0.0 Etot = -1996.7941 EKtot = 766.5168 EPtot = -2763.3109 BOND = 590.8083 ANGLE = 6.6275 DIHED = 3.0991 1-4 NB = 0.9262 1-4 EEL = -20.2408 VDWAALS = 937.3851 EELEC = -4281.9164 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 280 TIME(PS) = 0.280 TEMP(K) = 212.99 PRESS = 0.0 Etot = -2045.7380 EKtot = 785.3311 EPtot = -2831.0691 BOND = 566.1652 ANGLE = 6.8084 DIHED = 3.0967 1-4 NB = 0.9392 1-4 EEL = -20.3209 VDWAALS = 936.8492 EELEC = -4324.6070 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 281 TIME(PS) = 0.281 TEMP(K) = 204.20 PRESS = 0.0 Etot = -2111.8204 EKtot = 752.9449 EPtot = -2864.7653 BOND = 619.2984 ANGLE = 6.6570 DIHED = 3.0886 1-4 NB = 0.9342 1-4 EEL = -20.3852 VDWAALS = 936.2797 EELEC = -4410.6381 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 282 TIME(PS) = 0.282 TEMP(K) = 207.49 PRESS = 0.0 Etot = -2174.2220 EKtot = 765.0765 EPtot = -2939.2985 BOND = 615.7322 ANGLE = 6.1514 DIHED = 3.0784 1-4 NB = 0.9139 1-4 EEL = -20.4528 VDWAALS = 935.6054 EELEC = -4480.3268 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 283 TIME(PS) = 0.283 TEMP(K) = 217.75 PRESS = 0.0 Etot = -2242.8089 EKtot = 802.8906 EPtot = -3045.6995 BOND = 575.3615 ANGLE = 5.3681 DIHED = 3.0594 1-4 NB = 0.8871 1-4 EEL = -20.5410 VDWAALS = 934.8470 EELEC = -4544.6816 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 284 TIME(PS) = 0.284 TEMP(K) = 208.11 PRESS = 0.0 Etot = -2455.6761 EKtot = 767.3529 EPtot = -3223.0290 BOND = 630.7724 ANGLE = 4.4227 DIHED = 3.0378 1-4 NB = 0.8603 1-4 EEL = -20.6544 VDWAALS = 933.9810 EELEC = -4775.4488 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 285 TIME(PS) = 0.285 TEMP(K) = 211.84 PRESS = 0.0 Etot = -2548.4674 EKtot = 781.0953 EPtot = -3329.5627 BOND = 611.2880 ANGLE = 3.4287 DIHED = 3.0135 1-4 NB = 0.8299 1-4 EEL = -20.7964 VDWAALS = 933.0246 EELEC = -4860.3511 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 286 TIME(PS) = 0.286 TEMP(K) = 212.95 PRESS = 0.0 Etot = -2286.0591 EKtot = 785.2017 EPtot = -3071.2608 BOND = 614.1989 ANGLE = 2.5658 DIHED = 2.9864 1-4 NB = 0.7974 1-4 EEL = -20.9465 VDWAALS = 932.1383 EELEC = -4603.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 287 TIME(PS) = 0.287 TEMP(K) = 211.94 PRESS = 0.0 Etot = -2339.0552 EKtot = 781.4846 EPtot = -3120.5399 BOND = 631.9385 ANGLE = 1.9606 DIHED = 2.9621 1-4 NB = 0.7700 1-4 EEL = -21.0885 VDWAALS = 931.5626 EELEC = -4668.6452 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 288 TIME(PS) = 0.288 TEMP(K) = 221.18 PRESS = 0.0 Etot = -2404.2943 EKtot = 815.5529 EPtot = -3219.8473 BOND = 582.7838 ANGLE = 1.7530 DIHED = 2.9422 1-4 NB = 0.7471 1-4 EEL = -21.2064 VDWAALS = 931.4337 EELEC = -4718.3007 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 289 TIME(PS) = 0.289 TEMP(K) = 211.68 PRESS = 0.0 Etot = -2469.6805 EKtot = 780.5222 EPtot = -3250.2027 BOND = 621.5218 ANGLE = 1.9633 DIHED = 2.9281 1-4 NB = 0.7300 1-4 EEL = -21.2760 VDWAALS = 931.7313 EELEC = -4787.8012 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 290 TIME(PS) = 0.290 TEMP(K) = 211.49 PRESS = 0.0 Etot = -2675.1095 EKtot = 779.8107 EPtot = -3454.9202 BOND = 609.0596 ANGLE = 2.5025 DIHED = 2.9217 1-4 NB = 0.7192 1-4 EEL = -21.2753 VDWAALS = 932.2685 EELEC = -4981.1165 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 291 TIME(PS) = 0.291 TEMP(K) = 220.89 PRESS = 0.0 Etot = -2728.9359 EKtot = 814.4576 EPtot = -3543.3936 BOND = 552.4561 ANGLE = 3.2489 DIHED = 2.9230 1-4 NB = 0.7170 1-4 EEL = -21.2206 VDWAALS = 932.9319 EELEC = -5014.4497 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 292 TIME(PS) = 0.292 TEMP(K) = 215.35 PRESS = 0.0 Etot = -2771.8791 EKtot = 794.0324 EPtot = -3565.9115 BOND = 583.0822 ANGLE = 3.9800 DIHED = 2.9296 1-4 NB = 0.7204 1-4 EEL = -21.1112 VDWAALS = 933.6404 EELEC = -5069.1528 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 293 TIME(PS) = 0.293 TEMP(K) = 220.10 PRESS = 0.0 Etot = -2598.8517 EKtot = 811.5573 EPtot = -3410.4090 BOND = 558.8701 ANGLE = 4.5445 DIHED = 2.9330 1-4 NB = 0.7307 1-4 EEL = -20.9611 VDWAALS = 934.2961 EELEC = -4890.8222 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 294 TIME(PS) = 0.294 TEMP(K) = 216.51 PRESS = 0.0 Etot = -2479.9306 EKtot = 798.3152 EPtot = -3278.2458 BOND = 581.7551 ANGLE = 4.8245 DIHED = 2.9312 1-4 NB = 0.7420 1-4 EEL = -20.7837 VDWAALS = 934.9474 EELEC = -4782.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 295 TIME(PS) = 0.295 TEMP(K) = 211.44 PRESS = 0.0 Etot = -2362.7605 EKtot = 779.6134 EPtot = -3142.3738 BOND = 618.8638 ANGLE = 4.8593 DIHED = 2.9168 1-4 NB = 0.7507 1-4 EEL = -20.6189 VDWAALS = 935.5962 EELEC = -4684.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 296 TIME(PS) = 0.296 TEMP(K) = 222.48 PRESS = 0.0 Etot = -2233.3861 EKtot = 820.3319 EPtot = -3053.7181 BOND = 573.1288 ANGLE = 4.7244 DIHED = 2.8897 1-4 NB = 0.7519 1-4 EEL = -20.4589 VDWAALS = 936.2611 EELEC = -4551.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 297 TIME(PS) = 0.297 TEMP(K) = 215.96 PRESS = 0.0 Etot = -2296.1058 EKtot = 796.2861 EPtot = -3092.3919 BOND = 622.2874 ANGLE = 4.5460 DIHED = 2.8456 1-4 NB = 0.7428 1-4 EEL = -20.3233 VDWAALS = 937.1380 EELEC = -4639.6283 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 298 TIME(PS) = 0.298 TEMP(K) = 214.70 PRESS = 0.0 Etot = -2392.2383 EKtot = 791.6332 EPtot = -3183.8715 BOND = 640.7969 ANGLE = 4.4220 DIHED = 2.7951 1-4 NB = 0.7272 1-4 EEL = -20.1929 VDWAALS = 938.2995 EELEC = -4750.7193 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 299 TIME(PS) = 0.299 TEMP(K) = 219.42 PRESS = 0.0 Etot = -2311.8709 EKtot = 809.0661 EPtot = -3120.9371 BOND = 622.3592 ANGLE = 4.4482 DIHED = 2.7500 1-4 NB = 0.7083 1-4 EEL = -20.0586 VDWAALS = 939.7871 EELEC = -4670.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 212.89 PRESS = 0.0 Etot = -2277.0182 EKtot = 784.9783 EPtot = -3061.9965 BOND = 657.5958 ANGLE = 4.6109 DIHED = 2.7135 1-4 NB = 0.6931 1-4 EEL = -19.9266 VDWAALS = 941.4778 EELEC = -4649.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 301 TIME(PS) = 0.301 TEMP(K) = 220.21 PRESS = 0.0 Etot = -2297.4066 EKtot = 811.9729 EPtot = -3109.3795 BOND = 609.7306 ANGLE = 4.7837 DIHED = 2.6910 1-4 NB = 0.6838 1-4 EEL = -19.7942 VDWAALS = 943.2531 EELEC = -4650.7275 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 302 TIME(PS) = 0.302 TEMP(K) = 215.87 PRESS = 0.0 Etot = -2296.3304 EKtot = 795.9683 EPtot = -3092.2987 BOND = 622.9682 ANGLE = 4.8861 DIHED = 2.6887 1-4 NB = 0.6838 1-4 EEL = -19.6540 VDWAALS = 944.9401 EELEC = -4648.8116 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 303 TIME(PS) = 0.303 TEMP(K) = 208.85 PRESS = 0.0 Etot = -2303.3960 EKtot = 770.0804 EPtot = -3073.4764 BOND = 656.0148 ANGLE = 4.8381 DIHED = 2.7029 1-4 NB = 0.6906 1-4 EEL = -19.5365 VDWAALS = 946.5095 EELEC = -4664.6957 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 304 TIME(PS) = 0.304 TEMP(K) = 218.15 PRESS = 0.0 Etot = -2365.7530 EKtot = 804.3727 EPtot = -3170.1257 BOND = 603.5540 ANGLE = 4.5901 DIHED = 2.7298 1-4 NB = 0.7057 1-4 EEL = -19.4618 VDWAALS = 947.9662 EELEC = -4710.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 305 TIME(PS) = 0.305 TEMP(K) = 212.45 PRESS = 0.0 Etot = -2383.7702 EKtot = 783.3707 EPtot = -3167.1409 BOND = 626.3016 ANGLE = 4.2082 DIHED = 2.7675 1-4 NB = 0.7214 1-4 EEL = -19.4640 VDWAALS = 949.3874 EELEC = -4731.0631 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 306 TIME(PS) = 0.306 TEMP(K) = 213.14 PRESS = 0.0 Etot = -2543.1856 EKtot = 785.9081 EPtot = -3329.0937 BOND = 608.1586 ANGLE = 3.7258 DIHED = 2.8095 1-4 NB = 0.7402 1-4 EEL = -19.5484 VDWAALS = 950.7763 EELEC = -4875.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 307 TIME(PS) = 0.307 TEMP(K) = 215.96 PRESS = 0.0 Etot = -2504.9853 EKtot = 796.3131 EPtot = -3301.2985 BOND = 582.0215 ANGLE = 3.3464 DIHED = 2.8521 1-4 NB = 0.7637 1-4 EEL = -19.7076 VDWAALS = 952.1495 EELEC = -4822.7240 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 308 TIME(PS) = 0.308 TEMP(K) = 208.50 PRESS = 0.0 Etot = -2567.1752 EKtot = 768.7833 EPtot = -3335.9585 BOND = 619.8553 ANGLE = 3.1697 DIHED = 2.8885 1-4 NB = 0.7900 1-4 EEL = -19.9173 VDWAALS = 953.6737 EELEC = -4896.4183 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 309 TIME(PS) = 0.309 TEMP(K) = 217.41 PRESS = 0.0 Etot = -2576.3243 EKtot = 801.6306 EPtot = -3377.9549 BOND = 571.7054 ANGLE = 3.2811 DIHED = 2.9199 1-4 NB = 0.8269 1-4 EEL = -20.1766 VDWAALS = 955.3479 EELEC = -4891.8595 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 310 TIME(PS) = 0.310 TEMP(K) = 214.37 PRESS = 0.0 Etot = -2752.8445 EKtot = 790.4145 EPtot = -3543.2590 BOND = 584.3365 ANGLE = 3.6639 DIHED = 2.9398 1-4 NB = 0.8661 1-4 EEL = -20.4280 VDWAALS = 956.9628 EELEC = -5071.6001 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 311 TIME(PS) = 0.311 TEMP(K) = 207.63 PRESS = 0.0 Etot = -2758.8620 EKtot = 765.5625 EPtot = -3524.4244 BOND = 617.5814 ANGLE = 4.2404 DIHED = 2.9457 1-4 NB = 0.9076 1-4 EEL = -20.6545 VDWAALS = 958.3107 EELEC = -5087.7558 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 312 TIME(PS) = 0.312 TEMP(K) = 213.61 PRESS = 0.0 Etot = -2621.5493 EKtot = 787.6221 EPtot = -3409.1714 BOND = 589.2845 ANGLE = 4.8727 DIHED = 2.9415 1-4 NB = 0.9397 1-4 EEL = -20.8224 VDWAALS = 959.4078 EELEC = -4945.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 313 TIME(PS) = 0.313 TEMP(K) = 208.25 PRESS = 0.0 Etot = -2766.4344 EKtot = 767.8498 EPtot = -3534.2843 BOND = 634.1822 ANGLE = 5.4021 DIHED = 2.9292 1-4 NB = 0.9617 1-4 EEL = -20.9234 VDWAALS = 960.2712 EELEC = -5117.1072 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 314 TIME(PS) = 0.314 TEMP(K) = 213.02 PRESS = 0.0 Etot = -2666.7362 EKtot = 785.4635 EPtot = -3452.1997 BOND = 629.4888 ANGLE = 5.7149 DIHED = 2.9095 1-4 NB = 0.9763 1-4 EEL = -20.9774 VDWAALS = 960.9940 EELEC = -5031.3058 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 315 TIME(PS) = 0.315 TEMP(K) = 215.85 PRESS = 0.0 Etot = -2743.1153 EKtot = 795.8953 EPtot = -3539.0106 BOND = 625.8764 ANGLE = 5.7346 DIHED = 2.8806 1-4 NB = 0.9762 1-4 EEL = -20.9767 VDWAALS = 961.7253 EELEC = -5115.2272 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 316 TIME(PS) = 0.316 TEMP(K) = 206.90 PRESS = 0.0 Etot = -2557.5333 EKtot = 762.8920 EPtot = -3320.4253 BOND = 675.0693 ANGLE = 5.4416 DIHED = 2.8476 1-4 NB = 0.9693 1-4 EEL = -20.9432 VDWAALS = 962.5679 EELEC = -4946.3778 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 317 TIME(PS) = 0.317 TEMP(K) = 214.52 PRESS = 0.0 Etot = -2585.7981 EKtot = 790.9857 EPtot = -3376.7838 BOND = 630.4398 ANGLE = 4.8798 DIHED = 2.8161 1-4 NB = 0.9573 1-4 EEL = -20.8795 VDWAALS = 963.3308 EELEC = -4958.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 318 TIME(PS) = 0.318 TEMP(K) = 213.87 PRESS = 0.0 Etot = -2423.6913 EKtot = 788.5773 EPtot = -3212.2686 BOND = 629.1064 ANGLE = 4.1904 DIHED = 2.7889 1-4 NB = 0.9438 1-4 EEL = -20.8118 VDWAALS = 963.9460 EELEC = -4792.4324 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 319 TIME(PS) = 0.319 TEMP(K) = 210.43 PRESS = 0.0 Etot = -2579.6250 EKtot = 775.8947 EPtot = -3355.5196 BOND = 640.1155 ANGLE = 3.5678 DIHED = 2.7685 1-4 NB = 0.9367 1-4 EEL = -20.7750 VDWAALS = 964.3825 EELEC = -4946.5157 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 320 TIME(PS) = 0.320 TEMP(K) = 215.93 PRESS = 0.0 Etot = -2518.9387 EKtot = 796.1944 EPtot = -3315.1331 BOND = 602.3593 ANGLE = 3.1688 DIHED = 2.7572 1-4 NB = 0.9364 1-4 EEL = -20.7601 VDWAALS = 964.6659 EELEC = -4868.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 321 TIME(PS) = 0.321 TEMP(K) = 209.25 PRESS = 0.0 Etot = -2530.4640 EKtot = 771.5675 EPtot = -3302.0315 BOND = 631.8270 ANGLE = 3.1001 DIHED = 2.7571 1-4 NB = 0.9420 1-4 EEL = -20.7343 VDWAALS = 964.6913 EELEC = -4884.6149 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 322 TIME(PS) = 0.322 TEMP(K) = 214.65 PRESS = 0.0 Etot = -2748.6551 EKtot = 791.4722 EPtot = -3540.1274 BOND = 598.5023 ANGLE = 3.3559 DIHED = 2.7669 1-4 NB = 0.9492 1-4 EEL = -20.6848 VDWAALS = 964.3512 EELEC = -5089.3680 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 323 TIME(PS) = 0.323 TEMP(K) = 218.84 PRESS = 0.0 Etot = -2741.2625 EKtot = 806.9162 EPtot = -3548.1787 BOND = 573.1799 ANGLE = 3.8516 DIHED = 2.7822 1-4 NB = 0.9634 1-4 EEL = -20.6137 VDWAALS = 963.7819 EELEC = -5072.1238 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 324 TIME(PS) = 0.324 TEMP(K) = 209.96 PRESS = 0.0 Etot = -2859.0007 EKtot = 774.1667 EPtot = -3633.1675 BOND = 616.5949 ANGLE = 4.3974 DIHED = 2.8012 1-4 NB = 0.9745 1-4 EEL = -20.5026 VDWAALS = 963.1929 EELEC = -5200.6259 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 325 TIME(PS) = 0.325 TEMP(K) = 214.01 PRESS = 0.0 Etot = -2738.0885 EKtot = 789.0950 EPtot = -3527.1835 BOND = 589.7276 ANGLE = 4.7864 DIHED = 2.8165 1-4 NB = 0.9856 1-4 EEL = -20.3524 VDWAALS = 962.7331 EELEC = -5067.8802 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 326 TIME(PS) = 0.326 TEMP(K) = 210.69 PRESS = 0.0 Etot = -2603.9868 EKtot = 776.8814 EPtot = -3380.8682 BOND = 603.8941 ANGLE = 4.9129 DIHED = 2.8255 1-4 NB = 0.9976 1-4 EEL = -20.1854 VDWAALS = 962.5284 EELEC = -4935.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 327 TIME(PS) = 0.327 TEMP(K) = 209.72 PRESS = 0.0 Etot = -2598.3353 EKtot = 773.2732 EPtot = -3371.6085 BOND = 609.3258 ANGLE = 4.8062 DIHED = 2.8261 1-4 NB = 1.0074 1-4 EEL = -20.0349 VDWAALS = 962.1650 EELEC = -4931.7040 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 328 TIME(PS) = 0.328 TEMP(K) = 216.12 PRESS = 0.0 Etot = -2586.0213 EKtot = 796.8670 EPtot = -3382.8883 BOND = 578.6951 ANGLE = 4.5094 DIHED = 2.8129 1-4 NB = 1.0136 1-4 EEL = -19.9085 VDWAALS = 961.4524 EELEC = -4911.4632 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 329 TIME(PS) = 0.329 TEMP(K) = 208.13 PRESS = 0.0 Etot = -2629.9762 EKtot = 767.4249 EPtot = -3397.4011 BOND = 631.5845 ANGLE = 4.1238 DIHED = 2.7916 1-4 NB = 1.0195 1-4 EEL = -19.8318 VDWAALS = 960.4672 EELEC = -4977.5558 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 330 TIME(PS) = 0.330 TEMP(K) = 212.41 PRESS = 0.0 Etot = -2604.6620 EKtot = 783.1955 EPtot = -3387.8575 BOND = 626.5189 ANGLE = 3.7928 DIHED = 2.7637 1-4 NB = 1.0239 1-4 EEL = -19.8090 VDWAALS = 959.2776 EELEC = -4961.4254 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 331 TIME(PS) = 0.331 TEMP(K) = 217.47 PRESS = 0.0 Etot = -2502.8673 EKtot = 801.8711 EPtot = -3304.7384 BOND = 616.9439 ANGLE = 3.5559 DIHED = 2.7333 1-4 NB = 1.0258 1-4 EEL = -19.7961 VDWAALS = 957.8709 EELEC = -4867.0722 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 332 TIME(PS) = 0.332 TEMP(K) = 212.55 PRESS = 0.0 Etot = -2567.7084 EKtot = 783.7057 EPtot = -3351.4141 BOND = 653.4763 ANGLE = 3.3728 DIHED = 2.7085 1-4 NB = 1.0315 1-4 EEL = -19.7814 VDWAALS = 956.4223 EELEC = -4948.6441 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 333 TIME(PS) = 0.333 TEMP(K) = 219.10 PRESS = 0.0 Etot = -2548.2289 EKtot = 807.8568 EPtot = -3356.0857 BOND = 620.9077 ANGLE = 3.1761 DIHED = 2.6939 1-4 NB = 1.0402 1-4 EEL = -19.7467 VDWAALS = 954.7661 EELEC = -4918.9232 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 334 TIME(PS) = 0.334 TEMP(K) = 214.30 PRESS = 0.0 Etot = -2644.9787 EKtot = 790.1599 EPtot = -3435.1386 BOND = 644.9407 ANGLE = 2.9077 DIHED = 2.6959 1-4 NB = 1.0474 1-4 EEL = -19.6510 VDWAALS = 953.1648 EELEC = -5020.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 335 TIME(PS) = 0.335 TEMP(K) = 212.85 PRESS = 0.0 Etot = -2555.0915 EKtot = 784.8154 EPtot = -3339.9069 BOND = 650.1748 ANGLE = 2.5803 DIHED = 2.7185 1-4 NB = 1.0529 1-4 EEL = -19.4854 VDWAALS = 951.6852 EELEC = -4928.6333 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 336 TIME(PS) = 0.336 TEMP(K) = 222.38 PRESS = 0.0 Etot = -2506.3746 EKtot = 819.9491 EPtot = -3326.3236 BOND = 593.8688 ANGLE = 2.2812 DIHED = 2.7622 1-4 NB = 1.0507 1-4 EEL = -19.2678 VDWAALS = 950.4586 EELEC = -4857.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 337 TIME(PS) = 0.337 TEMP(K) = 216.91 PRESS = 0.0 Etot = -2548.7670 EKtot = 799.7911 EPtot = -3348.5581 BOND = 614.0415 ANGLE = 2.0538 DIHED = 2.8264 1-4 NB = 1.0368 1-4 EEL = -19.0375 VDWAALS = 949.1727 EELEC = -4898.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 338 TIME(PS) = 0.338 TEMP(K) = 220.68 PRESS = 0.0 Etot = -2594.8319 EKtot = 813.6826 EPtot = -3408.5144 BOND = 584.5847 ANGLE = 1.9477 DIHED = 2.9001 1-4 NB = 1.0159 1-4 EEL = -18.8095 VDWAALS = 947.6821 EELEC = -4927.8355 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 339 TIME(PS) = 0.339 TEMP(K) = 222.59 PRESS = 0.0 Etot = -2517.8543 EKtot = 820.7453 EPtot = -3338.5995 BOND = 571.1555 ANGLE = 2.0007 DIHED = 2.9780 1-4 NB = 0.9927 1-4 EEL = -18.6106 VDWAALS = 945.8280 EELEC = -4842.9438 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 340 TIME(PS) = 0.340 TEMP(K) = 217.21 PRESS = 0.0 Etot = -2393.7815 EKtot = 800.9154 EPtot = -3194.6968 BOND = 604.8121 ANGLE = 2.2438 DIHED = 3.0531 1-4 NB = 0.9732 1-4 EEL = -18.4497 VDWAALS = 943.8415 EELEC = -4731.1709 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 341 TIME(PS) = 0.341 TEMP(K) = 224.62 PRESS = 0.0 Etot = -2230.1678 EKtot = 828.2413 EPtot = -3058.4091 BOND = 572.9935 ANGLE = 2.6490 DIHED = 3.1190 1-4 NB = 0.9667 1-4 EEL = -18.3438 VDWAALS = 941.9454 EELEC = -4561.7390 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 342 TIME(PS) = 0.342 TEMP(K) = 219.22 PRESS = 0.0 Etot = -2166.9585 EKtot = 808.3146 EPtot = -2975.2731 BOND = 607.5852 ANGLE = 3.1548 DIHED = 3.1639 1-4 NB = 0.9819 1-4 EEL = -18.2828 VDWAALS = 940.3155 EELEC = -4512.1915 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 343 TIME(PS) = 0.343 TEMP(K) = 216.47 PRESS = 0.0 Etot = -2094.9558 EKtot = 798.1729 EPtot = -2893.1287 BOND = 624.3945 ANGLE = 3.6605 DIHED = 3.1776 1-4 NB = 1.0168 1-4 EEL = -18.2599 VDWAALS = 939.0025 EELEC = -4446.1207 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 344 TIME(PS) = 0.344 TEMP(K) = 222.33 PRESS = 0.0 Etot = -2195.4394 EKtot = 819.7917 EPtot = -3015.2312 BOND = 594.9707 ANGLE = 4.0355 DIHED = 3.1603 1-4 NB = 1.0669 1-4 EEL = -18.2760 VDWAALS = 937.7533 EELEC = -4537.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 345 TIME(PS) = 0.345 TEMP(K) = 215.62 PRESS = 0.0 Etot = -2033.2996 EKtot = 795.0415 EPtot = -2828.3411 BOND = 635.5339 ANGLE = 4.2047 DIHED = 3.1195 1-4 NB = 1.1282 1-4 EEL = -18.3207 VDWAALS = 936.5294 EELEC = -4390.5360 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 346 TIME(PS) = 0.346 TEMP(K) = 220.50 PRESS = 0.0 Etot = -1992.7938 EKtot = 813.0382 EPtot = -2805.8320 BOND = 617.4320 ANGLE = 4.1178 DIHED = 3.0604 1-4 NB = 1.1838 1-4 EEL = -18.3647 VDWAALS = 935.2343 EELEC = -4348.4955 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 347 TIME(PS) = 0.347 TEMP(K) = 220.60 PRESS = 0.0 Etot = -2006.4409 EKtot = 813.4133 EPtot = -2819.8542 BOND = 623.0813 ANGLE = 3.8266 DIHED = 2.9917 1-4 NB = 1.2247 1-4 EEL = -18.4317 VDWAALS = 933.6566 EELEC = -4366.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 348 TIME(PS) = 0.348 TEMP(K) = 213.84 PRESS = 0.0 Etot = -1905.5081 EKtot = 788.4796 EPtot = -2693.9877 BOND = 661.7469 ANGLE = 3.4257 DIHED = 2.9202 1-4 NB = 1.2551 1-4 EEL = -18.5243 VDWAALS = 931.8249 EELEC = -4276.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 349 TIME(PS) = 0.349 TEMP(K) = 221.29 PRESS = 0.0 Etot = -1935.6145 EKtot = 815.9316 EPtot = -2751.5461 BOND = 622.2394 ANGLE = 3.0277 DIHED = 2.8551 1-4 NB = 1.2724 1-4 EEL = -18.6459 VDWAALS = 929.7661 EELEC = -4292.0609 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 350 TIME(PS) = 0.350 TEMP(K) = 216.84 PRESS = 0.0 Etot = -1759.6168 EKtot = 799.5517 EPtot = -2559.1686 BOND = 641.1751 ANGLE = 2.8370 DIHED = 2.8011 1-4 NB = 1.2885 1-4 EEL = -18.7961 VDWAALS = 927.6427 EELEC = -4116.1169 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 351 TIME(PS) = 0.351 TEMP(K) = 215.15 PRESS = 0.0 Etot = -1552.6312 EKtot = 793.3160 EPtot = -2345.9473 BOND = 639.2071 ANGLE = 2.9529 DIHED = 2.7621 1-4 NB = 1.3065 1-4 EEL = -18.9571 VDWAALS = 925.8208 EELEC = -3899.0395 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 352 TIME(PS) = 0.352 TEMP(K) = 218.90 PRESS = 0.0 Etot = -1539.0176 EKtot = 807.1357 EPtot = -2346.1533 BOND = 604.1883 ANGLE = 3.3834 DIHED = 2.7365 1-4 NB = 1.3334 1-4 EEL = -19.1376 VDWAALS = 924.5219 EELEC = -3863.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 353 TIME(PS) = 0.353 TEMP(K) = 212.36 PRESS = 0.0 Etot = -1659.1183 EKtot = 783.0216 EPtot = -2442.1399 BOND = 621.7575 ANGLE = 4.0682 DIHED = 2.7258 1-4 NB = 1.3750 1-4 EEL = -19.3352 VDWAALS = 923.5880 EELEC = -3976.3192 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 354 TIME(PS) = 0.354 TEMP(K) = 218.96 PRESS = 0.0 Etot = -1752.4274 EKtot = 807.3639 EPtot = -2559.7913 BOND = 571.1883 ANGLE = 4.8369 DIHED = 2.7268 1-4 NB = 1.4352 1-4 EEL = -19.5378 VDWAALS = 922.8389 EELEC = -4043.2796 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 355 TIME(PS) = 0.355 TEMP(K) = 219.54 PRESS = 0.0 Etot = -1547.9515 EKtot = 809.5074 EPtot = -2357.4589 BOND = 555.4286 ANGLE = 5.5606 DIHED = 2.7377 1-4 NB = 1.5029 1-4 EEL = -19.7384 VDWAALS = 921.9668 EELEC = -3824.9171 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 356 TIME(PS) = 0.356 TEMP(K) = 212.28 PRESS = 0.0 Etot = -1618.4448 EKtot = 782.7081 EPtot = -2401.1529 BOND = 588.7122 ANGLE = 6.0131 DIHED = 2.7526 1-4 NB = 1.5751 1-4 EEL = -19.9062 VDWAALS = 920.9587 EELEC = -3901.2585 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 357 TIME(PS) = 0.357 TEMP(K) = 216.74 PRESS = 0.0 Etot = -1727.5362 EKtot = 799.1660 EPtot = -2526.7021 BOND = 570.2797 ANGLE = 6.0995 DIHED = 2.7688 1-4 NB = 1.6430 1-4 EEL = -20.0360 VDWAALS = 919.8681 EELEC = -4007.3253 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 358 TIME(PS) = 0.358 TEMP(K) = 211.68 PRESS = 0.0 Etot = -1849.2957 EKtot = 780.5321 EPtot = -2629.8278 BOND = 612.0083 ANGLE = 5.7756 DIHED = 2.7848 1-4 NB = 1.6987 1-4 EEL = -20.1052 VDWAALS = 918.9081 EELEC = -4150.8982 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 359 TIME(PS) = 0.359 TEMP(K) = 213.99 PRESS = 0.0 Etot = -1849.2220 EKtot = 789.0451 EPtot = -2638.2671 BOND = 619.3741 ANGLE = 5.1981 DIHED = 2.7975 1-4 NB = 1.7408 1-4 EEL = -20.1082 VDWAALS = 918.0478 EELEC = -4165.3173 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 360 TIME(PS) = 0.360 TEMP(K) = 219.10 PRESS = 0.0 Etot = -1777.2100 EKtot = 807.8800 EPtot = -2585.0900 BOND = 609.4336 ANGLE = 4.4622 DIHED = 2.8022 1-4 NB = 1.7626 1-4 EEL = -20.0380 VDWAALS = 917.3475 EELEC = -4100.8601 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 361 TIME(PS) = 0.361 TEMP(K) = 212.40 PRESS = 0.0 Etot = -1810.7124 EKtot = 783.1584 EPtot = -2593.8708 BOND = 659.5260 ANGLE = 3.7743 DIHED = 2.8010 1-4 NB = 1.7709 1-4 EEL = -19.9383 VDWAALS = 916.6983 EELEC = -4158.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 362 TIME(PS) = 0.362 TEMP(K) = 218.37 PRESS = 0.0 Etot = -1833.3572 EKtot = 805.1711 EPtot = -2638.5283 BOND = 642.0232 ANGLE = 3.2934 DIHED = 2.7954 1-4 NB = 1.7721 1-4 EEL = -19.8170 VDWAALS = 916.0789 EELEC = -4184.6742 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 363 TIME(PS) = 0.363 TEMP(K) = 219.17 PRESS = 0.0 Etot = -1908.4495 EKtot = 808.1153 EPtot = -2716.5648 BOND = 648.3157 ANGLE = 3.0897 DIHED = 2.7850 1-4 NB = 1.7703 1-4 EEL = -19.6930 VDWAALS = 915.4807 EELEC = -4268.3132 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 364 TIME(PS) = 0.364 TEMP(K) = 215.84 PRESS = 0.0 Etot = -1815.5105 EKtot = 795.8450 EPtot = -2611.3556 BOND = 665.9774 ANGLE = 3.0648 DIHED = 2.7716 1-4 NB = 1.7612 1-4 EEL = -19.5782 VDWAALS = 914.9984 EELEC = -4180.3507 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 365 TIME(PS) = 0.365 TEMP(K) = 220.19 PRESS = 0.0 Etot = -1874.0686 EKtot = 811.9069 EPtot = -2685.9755 BOND = 634.7296 ANGLE = 3.1218 DIHED = 2.7577 1-4 NB = 1.7522 1-4 EEL = -19.4822 VDWAALS = 914.4586 EELEC = -4223.3132 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 366 TIME(PS) = 0.366 TEMP(K) = 214.14 PRESS = 0.0 Etot = -1856.1477 EKtot = 789.5974 EPtot = -2645.7451 BOND = 658.7962 ANGLE = 3.1970 DIHED = 2.7463 1-4 NB = 1.7326 1-4 EEL = -19.4282 VDWAALS = 913.8662 EELEC = -4206.6552 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 367 TIME(PS) = 0.367 TEMP(K) = 216.74 PRESS = 0.0 Etot = -1817.9658 EKtot = 799.1677 EPtot = -2617.1335 BOND = 641.0517 ANGLE = 3.2788 DIHED = 2.7422 1-4 NB = 1.6992 1-4 EEL = -19.4273 VDWAALS = 913.4241 EELEC = -4159.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 368 TIME(PS) = 0.368 TEMP(K) = 223.56 PRESS = 0.0 Etot = -1877.5344 EKtot = 824.3170 EPtot = -2701.8514 BOND = 598.9111 ANGLE = 3.3781 DIHED = 2.7418 1-4 NB = 1.6465 1-4 EEL = -19.4215 VDWAALS = 913.3978 EELEC = -4202.5052 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 369 TIME(PS) = 0.369 TEMP(K) = 218.44 PRESS = 0.0 Etot = -1980.2326 EKtot = 805.4290 EPtot = -2785.6616 BOND = 613.3280 ANGLE = 3.4622 DIHED = 2.7430 1-4 NB = 1.5786 1-4 EEL = -19.3904 VDWAALS = 913.7737 EELEC = -4301.1566 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 370 TIME(PS) = 0.370 TEMP(K) = 222.47 PRESS = 0.0 Etot = -2049.9616 EKtot = 820.2981 EPtot = -2870.2598 BOND = 574.1588 ANGLE = 3.4990 DIHED = 2.7466 1-4 NB = 1.4927 1-4 EEL = -19.3125 VDWAALS = 914.3854 EELEC = -4347.2299 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 371 TIME(PS) = 0.371 TEMP(K) = 220.25 PRESS = 0.0 Etot = -1968.9913 EKtot = 812.1127 EPtot = -2781.1039 BOND = 574.1517 ANGLE = 3.5883 DIHED = 2.7505 1-4 NB = 1.3976 1-4 EEL = -19.1786 VDWAALS = 915.0479 EELEC = -4258.8613 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 372 TIME(PS) = 0.372 TEMP(K) = 216.32 PRESS = 0.0 Etot = -2115.9145 EKtot = 797.6061 EPtot = -2913.5206 BOND = 595.2707 ANGLE = 3.7246 DIHED = 2.7545 1-4 NB = 1.3028 1-4 EEL = -18.9977 VDWAALS = 915.2924 EELEC = -4412.8680 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 373 TIME(PS) = 0.373 TEMP(K) = 220.94 PRESS = 0.0 Etot = -2166.9315 EKtot = 814.6532 EPtot = -2981.5847 BOND = 577.5297 ANGLE = 3.9412 DIHED = 2.7590 1-4 NB = 1.2151 1-4 EEL = -18.7858 VDWAALS = 915.0516 EELEC = -4463.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 374 TIME(PS) = 0.374 TEMP(K) = 214.09 PRESS = 0.0 Etot = -2102.6888 EKtot = 789.3891 EPtot = -2892.0779 BOND = 623.7982 ANGLE = 4.2486 DIHED = 2.7596 1-4 NB = 1.1392 1-4 EEL = -18.5754 VDWAALS = 914.2693 EELEC = -4419.7173 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 375 TIME(PS) = 0.375 TEMP(K) = 215.95 PRESS = 0.0 Etot = -1946.6412 EKtot = 796.2592 EPtot = -2742.9004 BOND = 627.5003 ANGLE = 4.5061 DIHED = 2.7571 1-4 NB = 1.0826 1-4 EEL = -18.4164 VDWAALS = 912.9026 EELEC = -4273.2327 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 376 TIME(PS) = 0.376 TEMP(K) = 219.58 PRESS = 0.0 Etot = -1943.8239 EKtot = 809.6484 EPtot = -2753.4723 BOND = 619.1060 ANGLE = 4.5818 DIHED = 2.7532 1-4 NB = 1.0416 1-4 EEL = -18.3242 VDWAALS = 911.2814 EELEC = -4273.9121 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 377 TIME(PS) = 0.377 TEMP(K) = 214.36 PRESS = 0.0 Etot = -2012.7432 EKtot = 790.4100 EPtot = -2803.1532 BOND = 654.5348 ANGLE = 4.4055 DIHED = 2.7494 1-4 NB = 1.0118 1-4 EEL = -18.2863 VDWAALS = 909.6570 EELEC = -4357.2254 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 378 TIME(PS) = 0.378 TEMP(K) = 218.20 PRESS = 0.0 Etot = -2017.6623 EKtot = 804.5579 EPtot = -2822.2202 BOND = 636.2015 ANGLE = 4.0048 DIHED = 2.7484 1-4 NB = 0.9898 1-4 EEL = -18.3057 VDWAALS = 908.0391 EELEC = -4355.8982 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 379 TIME(PS) = 0.379 TEMP(K) = 214.03 PRESS = 0.0 Etot = -1846.4182 EKtot = 789.1720 EPtot = -2635.5902 BOND = 655.8643 ANGLE = 3.4584 DIHED = 2.7490 1-4 NB = 0.9701 1-4 EEL = -18.3648 VDWAALS = 906.5553 EELEC = -4186.8223 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 380 TIME(PS) = 0.380 TEMP(K) = 211.60 PRESS = 0.0 Etot = -1819.6522 EKtot = 780.2018 EPtot = -2599.8540 BOND = 660.9467 ANGLE = 2.8102 DIHED = 2.7526 1-4 NB = 0.9487 1-4 EEL = -18.4197 VDWAALS = 905.2901 EELEC = -4154.1826 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 381 TIME(PS) = 0.381 TEMP(K) = 218.15 PRESS = 0.0 Etot = -1846.4641 EKtot = 804.3740 EPtot = -2650.8381 BOND = 615.0653 ANGLE = 2.2098 DIHED = 2.7530 1-4 NB = 0.9265 1-4 EEL = -18.4589 VDWAALS = 904.1341 EELEC = -4157.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 382 TIME(PS) = 0.382 TEMP(K) = 213.32 PRESS = 0.0 Etot = -1748.0957 EKtot = 786.5708 EPtot = -2534.6665 BOND = 629.3818 ANGLE = 1.7149 DIHED = 2.7494 1-4 NB = 0.9046 1-4 EEL = -18.4592 VDWAALS = 902.8973 EELEC = -4053.8551 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 383 TIME(PS) = 0.383 TEMP(K) = 216.13 PRESS = 0.0 Etot = -1681.6628 EKtot = 796.9352 EPtot = -2478.5980 BOND = 607.3903 ANGLE = 1.4562 DIHED = 2.7415 1-4 NB = 0.8852 1-4 EEL = -18.4407 VDWAALS = 901.4955 EELEC = -3974.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 384 TIME(PS) = 0.384 TEMP(K) = 220.16 PRESS = 0.0 Etot = -1748.1531 EKtot = 811.7641 EPtot = -2559.9172 BOND = 584.4541 ANGLE = 1.4649 DIHED = 2.7219 1-4 NB = 0.8694 1-4 EEL = -18.4126 VDWAALS = 899.9686 EELEC = -4030.9834 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 385 TIME(PS) = 0.385 TEMP(K) = 216.75 PRESS = 0.0 Etot = -1585.9846 EKtot = 799.2068 EPtot = -2385.1914 BOND = 602.8267 ANGLE = 1.7654 DIHED = 2.6951 1-4 NB = 0.8636 1-4 EEL = -18.4332 VDWAALS = 898.3710 EELEC = -3873.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 386 TIME(PS) = 0.386 TEMP(K) = 223.25 PRESS = 0.0 Etot = -1743.0317 EKtot = 823.1743 EPtot = -2566.2060 BOND = 565.8094 ANGLE = 2.3310 DIHED = 2.6584 1-4 NB = 0.8645 1-4 EEL = -18.4992 VDWAALS = 896.8635 EELEC = -4016.2336 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 387 TIME(PS) = 0.387 TEMP(K) = 219.78 PRESS = 0.0 Etot = -1984.6862 EKtot = 810.3824 EPtot = -2795.0686 BOND = 584.8686 ANGLE = 3.0706 DIHED = 2.6185 1-4 NB = 0.8730 1-4 EEL = -18.6267 VDWAALS = 895.2960 EELEC = -4263.1686 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 388 TIME(PS) = 0.388 TEMP(K) = 216.72 PRESS = 0.0 Etot = -1935.0181 EKtot = 799.0984 EPtot = -2734.1165 BOND = 607.8310 ANGLE = 3.8206 DIHED = 2.5703 1-4 NB = 0.8899 1-4 EEL = -18.8186 VDWAALS = 893.5715 EELEC = -4223.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 389 TIME(PS) = 0.389 TEMP(K) = 223.15 PRESS = 0.0 Etot = -2079.8292 EKtot = 822.7882 EPtot = -2902.6175 BOND = 585.9939 ANGLE = 4.4573 DIHED = 2.5200 1-4 NB = 0.9131 1-4 EEL = -19.0461 VDWAALS = 891.4454 EELEC = -4368.9010 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 390 TIME(PS) = 0.390 TEMP(K) = 220.20 PRESS = 0.0 Etot = -2039.9415 EKtot = 811.9224 EPtot = -2851.8639 BOND = 622.4790 ANGLE = 4.9099 DIHED = 2.4715 1-4 NB = 0.9460 1-4 EEL = -19.2964 VDWAALS = 888.9004 EELEC = -4352.2742 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 391 TIME(PS) = 0.391 TEMP(K) = 225.03 PRESS = 0.0 Etot = -2089.0121 EKtot = 829.7226 EPtot = -2918.7348 BOND = 616.1676 ANGLE = 5.0955 DIHED = 2.4282 1-4 NB = 0.9889 1-4 EEL = -19.5360 VDWAALS = 885.9349 EELEC = -4409.8138 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 392 TIME(PS) = 0.392 TEMP(K) = 226.47 PRESS = 0.0 Etot = -2053.6078 EKtot = 835.0537 EPtot = -2888.6616 BOND = 622.4917 ANGLE = 4.9532 DIHED = 2.3972 1-4 NB = 1.0321 1-4 EEL = -19.7243 VDWAALS = 882.7525 EELEC = -4382.5640 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 393 TIME(PS) = 0.393 TEMP(K) = 221.18 PRESS = 0.0 Etot = -2096.4102 EKtot = 815.5517 EPtot = -2911.9619 BOND = 663.3624 ANGLE = 4.5709 DIHED = 2.3807 1-4 NB = 1.0704 1-4 EEL = -19.8592 VDWAALS = 879.6962 EELEC = -4443.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 394 TIME(PS) = 0.394 TEMP(K) = 227.77 PRESS = 0.0 Etot = -2145.5748 EKtot = 839.8378 EPtot = -2985.4126 BOND = 638.3030 ANGLE = 4.0757 DIHED = 2.3811 1-4 NB = 1.0938 1-4 EEL = -19.9651 VDWAALS = 876.8785 EELEC = -4488.1796 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 395 TIME(PS) = 0.395 TEMP(K) = 225.28 PRESS = 0.0 Etot = -2174.9131 EKtot = 830.6428 EPtot = -3005.5559 BOND = 653.2058 ANGLE = 3.6678 DIHED = 2.3982 1-4 NB = 1.1006 1-4 EEL = -20.0555 VDWAALS = 874.5411 EELEC = -4520.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 396 TIME(PS) = 0.396 TEMP(K) = 223.19 PRESS = 0.0 Etot = -2083.2835 EKtot = 822.9437 EPtot = -2906.2271 BOND = 654.9855 ANGLE = 3.3906 DIHED = 2.4312 1-4 NB = 1.0928 1-4 EEL = -20.1614 VDWAALS = 872.6645 EELEC = -4420.6303 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 397 TIME(PS) = 0.397 TEMP(K) = 227.54 PRESS = 0.0 Etot = -2186.2934 EKtot = 839.0021 EPtot = -3025.2954 BOND = 616.3769 ANGLE = 3.2917 DIHED = 2.4769 1-4 NB = 1.0759 1-4 EEL = -20.2980 VDWAALS = 871.0721 EELEC = -4499.2908 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 398 TIME(PS) = 0.398 TEMP(K) = 222.98 PRESS = 0.0 Etot = -2334.3226 EKtot = 822.1787 EPtot = -3156.5013 BOND = 623.5534 ANGLE = 3.3378 DIHED = 2.5304 1-4 NB = 1.0612 1-4 EEL = -20.4801 VDWAALS = 869.6979 EELEC = -4636.2021 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 399 TIME(PS) = 0.399 TEMP(K) = 227.74 PRESS = 0.0 Etot = -2217.1906 EKtot = 839.7464 EPtot = -3056.9370 BOND = 583.2029 ANGLE = 3.5262 DIHED = 2.5896 1-4 NB = 1.0516 1-4 EEL = -20.6736 VDWAALS = 868.3279 EELEC = -4494.9615 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 227.75 PRESS = 0.0 Etot = -2053.7090 EKtot = 839.7833 EPtot = -2893.4923 BOND = 569.7414 ANGLE = 3.7740 DIHED = 2.6431 1-4 NB = 1.0497 1-4 EEL = -20.8760 VDWAALS = 866.9265 EELEC = -4316.7510 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 401 TIME(PS) = 0.401 TEMP(K) = 220.21 PRESS = 0.0 Etot = -2039.5838 EKtot = 811.9517 EPtot = -2851.5355 BOND = 597.9607 ANGLE = 4.0320 DIHED = 2.6930 1-4 NB = 1.0523 1-4 EEL = -21.0597 VDWAALS = 865.6079 EELEC = -4301.8217 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 402 TIME(PS) = 0.402 TEMP(K) = 224.70 PRESS = 0.0 Etot = -2218.1252 EKtot = 828.5148 EPtot = -3046.6400 BOND = 567.8951 ANGLE = 4.1857 DIHED = 2.7299 1-4 NB = 1.0516 1-4 EEL = -21.1880 VDWAALS = 864.4558 EELEC = -4465.7700 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 403 TIME(PS) = 0.403 TEMP(K) = 221.25 PRESS = 0.0 Etot = -2238.9455 EKtot = 815.7840 EPtot = -3054.7295 BOND = 589.3165 ANGLE = 4.2050 DIHED = 2.7603 1-4 NB = 1.0459 1-4 EEL = -21.2522 VDWAALS = 863.6600 EELEC = -4494.4651 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 404 TIME(PS) = 0.404 TEMP(K) = 221.46 PRESS = 0.0 Etot = -2346.6787 EKtot = 816.5766 EPtot = -3163.2553 BOND = 598.0903 ANGLE = 4.0869 DIHED = 2.7687 1-4 NB = 1.0371 1-4 EEL = -21.2313 VDWAALS = 863.1544 EELEC = -4611.1613 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 405 TIME(PS) = 0.405 TEMP(K) = 224.93 PRESS = 0.0 Etot = -2314.8739 EKtot = 829.3695 EPtot = -3144.2434 BOND = 589.1243 ANGLE = 3.8601 DIHED = 2.7611 1-4 NB = 1.0193 1-4 EEL = -21.1448 VDWAALS = 862.7509 EELEC = -4582.6142 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 406 TIME(PS) = 0.406 TEMP(K) = 217.83 PRESS = 0.0 Etot = -2172.7143 EKtot = 803.2085 EPtot = -2975.9228 BOND = 633.8253 ANGLE = 3.5744 DIHED = 2.7321 1-4 NB = 1.0023 1-4 EEL = -21.0099 VDWAALS = 862.4111 EELEC = -4458.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 407 TIME(PS) = 0.407 TEMP(K) = 222.11 PRESS = 0.0 Etot = -2202.3318 EKtot = 818.9863 EPtot = -3021.3182 BOND = 619.8610 ANGLE = 3.3605 DIHED = 2.6879 1-4 NB = 0.9859 1-4 EEL = -20.8663 VDWAALS = 862.0805 EELEC = -4489.4277 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 408 TIME(PS) = 0.408 TEMP(K) = 223.06 PRESS = 0.0 Etot = -2213.1596 EKtot = 822.4573 EPtot = -3035.6169 BOND = 621.9613 ANGLE = 3.2702 DIHED = 2.6301 1-4 NB = 0.9681 1-4 EEL = -20.7166 VDWAALS = 861.9124 EELEC = -4505.6424 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 409 TIME(PS) = 0.409 TEMP(K) = 217.55 PRESS = 0.0 Etot = -2241.4403 EKtot = 802.1740 EPtot = -3043.6143 BOND = 654.1614 ANGLE = 3.3423 DIHED = 2.5695 1-4 NB = 0.9425 1-4 EEL = -20.5544 VDWAALS = 861.9585 EELEC = -4546.0341 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 410 TIME(PS) = 0.410 TEMP(K) = 220.85 PRESS = 0.0 Etot = -2456.4893 EKtot = 814.3317 EPtot = -3270.8211 BOND = 636.2060 ANGLE = 3.5847 DIHED = 2.5199 1-4 NB = 0.9029 1-4 EEL = -20.3854 VDWAALS = 862.1985 EELEC = -4755.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 411 TIME(PS) = 0.411 TEMP(K) = 217.22 PRESS = 0.0 Etot = -2427.0969 EKtot = 800.9408 EPtot = -3228.0378 BOND = 652.1026 ANGLE = 3.8985 DIHED = 2.4877 1-4 NB = 0.8588 1-4 EEL = -20.2059 VDWAALS = 862.6736 EELEC = -4729.8530 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 412 TIME(PS) = 0.412 TEMP(K) = 219.46 PRESS = 0.0 Etot = -2500.5806 EKtot = 809.2050 EPtot = -3309.7857 BOND = 633.4634 ANGLE = 4.1788 DIHED = 2.4774 1-4 NB = 0.8105 1-4 EEL = -20.0237 VDWAALS = 863.2735 EELEC = -4793.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 413 TIME(PS) = 0.413 TEMP(K) = 224.37 PRESS = 0.0 Etot = -2512.0531 EKtot = 827.3034 EPtot = -3339.3566 BOND = 596.8971 ANGLE = 4.2935 DIHED = 2.4921 1-4 NB = 0.7639 1-4 EEL = -19.8307 VDWAALS = 863.9176 EELEC = -4787.8900 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 414 TIME(PS) = 0.414 TEMP(K) = 217.83 PRESS = 0.0 Etot = -2465.1257 EKtot = 803.1841 EPtot = -3268.3098 BOND = 619.4145 ANGLE = 4.2182 DIHED = 2.5277 1-4 NB = 0.7247 1-4 EEL = -19.6481 VDWAALS = 864.3492 EELEC = -4739.8961 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 415 TIME(PS) = 0.415 TEMP(K) = 220.79 PRESS = 0.0 Etot = -2582.5136 EKtot = 814.1119 EPtot = -3396.6254 BOND = 591.1245 ANGLE = 3.9732 DIHED = 2.5785 1-4 NB = 0.6982 1-4 EEL = -19.5096 VDWAALS = 864.3841 EELEC = -4839.8743 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 416 TIME(PS) = 0.416 TEMP(K) = 222.41 PRESS = 0.0 Etot = -2708.6709 EKtot = 820.0718 EPtot = -3528.7427 BOND = 577.1366 ANGLE = 3.6012 DIHED = 2.6390 1-4 NB = 0.6842 1-4 EEL = -19.4226 VDWAALS = 863.8468 EELEC = -4957.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 417 TIME(PS) = 0.417 TEMP(K) = 221.21 PRESS = 0.0 Etot = -2855.0734 EKtot = 815.6536 EPtot = -3670.7271 BOND = 584.4204 ANGLE = 3.2635 DIHED = 2.6995 1-4 NB = 0.6828 1-4 EEL = -19.4016 VDWAALS = 862.9263 EELEC = -5105.3180 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 418 TIME(PS) = 0.418 TEMP(K) = 226.64 PRESS = 0.0 Etot = -3039.5525 EKtot = 835.6662 EPtot = -3875.2187 BOND = 559.6123 ANGLE = 3.1068 DIHED = 2.7538 1-4 NB = 0.6916 1-4 EEL = -19.4359 VDWAALS = 861.7490 EELEC = -5283.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 419 TIME(PS) = 0.419 TEMP(K) = 220.35 PRESS = 0.0 Etot = -2933.6450 EKtot = 812.4964 EPtot = -3746.1414 BOND = 600.2839 ANGLE = 3.1929 DIHED = 2.7967 1-4 NB = 0.7035 1-4 EEL = -19.5243 VDWAALS = 860.3235 EELEC = -5193.9176 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 420 TIME(PS) = 0.420 TEMP(K) = 220.65 PRESS = 0.0 Etot = -2887.2188 EKtot = 813.6018 EPtot = -3700.8206 BOND = 610.7254 ANGLE = 3.5052 DIHED = 2.8259 1-4 NB = 0.7156 1-4 EEL = -19.6674 VDWAALS = 858.7190 EELEC = -5157.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 421 TIME(PS) = 0.421 TEMP(K) = 226.43 PRESS = 0.0 Etot = -2640.0891 EKtot = 834.9179 EPtot = -3475.0070 BOND = 597.4101 ANGLE = 3.9756 DIHED = 2.8435 1-4 NB = 0.7230 1-4 EEL = -19.8452 VDWAALS = 857.0202 EELEC = -4917.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 422 TIME(PS) = 0.422 TEMP(K) = 221.38 PRESS = 0.0 Etot = -2848.6963 EKtot = 816.2824 EPtot = -3664.9786 BOND = 638.7196 ANGLE = 4.4588 DIHED = 2.8534 1-4 NB = 0.7299 1-4 EEL = -20.0399 VDWAALS = 855.2522 EELEC = -5146.9525 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 423 TIME(PS) = 0.423 TEMP(K) = 224.32 PRESS = 0.0 Etot = -2847.7577 EKtot = 827.1109 EPtot = -3674.8686 BOND = 629.5509 ANGLE = 4.8338 DIHED = 2.8542 1-4 NB = 0.7319 1-4 EEL = -20.2387 VDWAALS = 853.3073 EELEC = -5145.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 424 TIME(PS) = 0.424 TEMP(K) = 222.52 PRESS = 0.0 Etot = -3063.0425 EKtot = 820.4975 EPtot = -3883.5400 BOND = 643.1654 ANGLE = 5.0166 DIHED = 2.8403 1-4 NB = 0.7239 1-4 EEL = -20.4369 VDWAALS = 851.2088 EELEC = -5366.0579 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 425 TIME(PS) = 0.425 TEMP(K) = 220.98 PRESS = 0.0 Etot = -2938.1143 EKtot = 814.8221 EPtot = -3752.9364 BOND = 655.4944 ANGLE = 4.9293 DIHED = 2.8185 1-4 NB = 0.7103 1-4 EEL = -20.6488 VDWAALS = 848.7902 EELEC = -5245.0304 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 426 TIME(PS) = 0.426 TEMP(K) = 228.61 PRESS = 0.0 Etot = -3097.7071 EKtot = 842.9568 EPtot = -3940.6639 BOND = 615.4054 ANGLE = 4.6411 DIHED = 2.7915 1-4 NB = 0.6930 1-4 EEL = -20.8604 VDWAALS = 846.2132 EELEC = -5389.5477 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 427 TIME(PS) = 0.427 TEMP(K) = 221.98 PRESS = 0.0 Etot = -3226.4591 EKtot = 818.4882 EPtot = -4044.9473 BOND = 644.8882 ANGLE = 4.3035 DIHED = 2.7599 1-4 NB = 0.6687 1-4 EEL = -21.0872 VDWAALS = 843.6977 EELEC = -5520.1780 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 428 TIME(PS) = 0.428 TEMP(K) = 221.11 PRESS = 0.0 Etot = -3157.4997 EKtot = 815.2929 EPtot = -3972.7925 BOND = 637.2992 ANGLE = 4.0698 DIHED = 2.7292 1-4 NB = 0.6379 1-4 EEL = -21.3029 VDWAALS = 841.3499 EELEC = -5437.5757 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 429 TIME(PS) = 0.429 TEMP(K) = 224.90 PRESS = 0.0 Etot = -3234.2401 EKtot = 829.2690 EPtot = -4063.5090 BOND = 603.3762 ANGLE = 4.0472 DIHED = 2.6976 1-4 NB = 0.6070 1-4 EEL = -21.4925 VDWAALS = 839.2501 EELEC = -5491.9945 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 430 TIME(PS) = 0.430 TEMP(K) = 221.10 PRESS = 0.0 Etot = -3255.1727 EKtot = 815.2434 EPtot = -4070.4161 BOND = 613.7217 ANGLE = 4.2767 DIHED = 2.6752 1-4 NB = 0.5780 1-4 EEL = -21.6304 VDWAALS = 837.1760 EELEC = -5507.2133 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 431 TIME(PS) = 0.431 TEMP(K) = 226.65 PRESS = 0.0 Etot = -3311.4858 EKtot = 835.7041 EPtot = -4147.1898 BOND = 576.5376 ANGLE = 4.7412 DIHED = 2.6631 1-4 NB = 0.5567 1-4 EEL = -21.7044 VDWAALS = 835.0908 EELEC = -5545.0748 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 432 TIME(PS) = 0.432 TEMP(K) = 222.88 PRESS = 0.0 Etot = -3148.2703 EKtot = 821.8151 EPtot = -3970.0854 BOND = 587.4395 ANGLE = 5.3146 DIHED = 2.6621 1-4 NB = 0.5471 1-4 EEL = -21.7095 VDWAALS = 832.9888 EELEC = -5377.3279 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 433 TIME(PS) = 0.433 TEMP(K) = 219.27 PRESS = 0.0 Etot = -2954.2530 EKtot = 808.5004 EPtot = -3762.7534 BOND = 602.1131 ANGLE = 5.8593 DIHED = 2.6707 1-4 NB = 0.5489 1-4 EEL = -21.6439 VDWAALS = 830.9704 EELEC = -5183.2720 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 434 TIME(PS) = 0.434 TEMP(K) = 227.60 PRESS = 0.0 Etot = -2977.1482 EKtot = 839.2002 EPtot = -3816.3484 BOND = 563.0609 ANGLE = 6.2408 DIHED = 2.6894 1-4 NB = 0.5652 1-4 EEL = -21.5363 VDWAALS = 828.9943 EELEC = -5196.3627 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 435 TIME(PS) = 0.435 TEMP(K) = 224.22 PRESS = 0.0 Etot = -3136.9083 EKtot = 826.7584 EPtot = -3963.6666 BOND = 593.6374 ANGLE = 6.4283 DIHED = 2.7108 1-4 NB = 0.5962 1-4 EEL = -21.4350 VDWAALS = 826.9561 EELEC = -5372.5606 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 436 TIME(PS) = 0.436 TEMP(K) = 224.00 PRESS = 0.0 Etot = -3168.6162 EKtot = 825.9580 EPtot = -3994.5742 BOND = 608.9089 ANGLE = 6.3765 DIHED = 2.7356 1-4 NB = 0.6401 1-4 EEL = -21.3634 VDWAALS = 824.9725 EELEC = -5416.8443 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 437 TIME(PS) = 0.437 TEMP(K) = 224.02 PRESS = 0.0 Etot = -3032.2572 EKtot = 826.0265 EPtot = -3858.2837 BOND = 622.8704 ANGLE = 6.1395 DIHED = 2.7536 1-4 NB = 0.6893 1-4 EEL = -21.3057 VDWAALS = 823.2183 EELEC = -5292.6491 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 438 TIME(PS) = 0.438 TEMP(K) = 220.46 PRESS = 0.0 Etot = -2868.7033 EKtot = 812.8839 EPtot = -3681.5873 BOND = 655.8371 ANGLE = 5.7937 DIHED = 2.7677 1-4 NB = 0.7412 1-4 EEL = -21.2732 VDWAALS = 821.7057 EELEC = -5147.1594 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 439 TIME(PS) = 0.439 TEMP(K) = 229.36 PRESS = 0.0 Etot = -3002.6826 EKtot = 845.6911 EPtot = -3848.3737 BOND = 619.4431 ANGLE = 5.4257 DIHED = 2.7705 1-4 NB = 0.7922 1-4 EEL = -21.2306 VDWAALS = 820.4951 EELEC = -5276.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 440 TIME(PS) = 0.440 TEMP(K) = 227.66 PRESS = 0.0 Etot = -2821.3062 EKtot = 839.4420 EPtot = -3660.7482 BOND = 633.8833 ANGLE = 5.1286 DIHED = 2.7655 1-4 NB = 0.8386 1-4 EEL = -21.1634 VDWAALS = 819.3863 EELEC = -5101.5871 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 441 TIME(PS) = 0.441 TEMP(K) = 223.35 PRESS = 0.0 Etot = -2821.3258 EKtot = 823.5399 EPtot = -3644.8657 BOND = 654.5602 ANGLE = 4.9940 DIHED = 2.7531 1-4 NB = 0.8733 1-4 EEL = -21.0562 VDWAALS = 818.3843 EELEC = -5105.3744 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 442 TIME(PS) = 0.442 TEMP(K) = 228.02 PRESS = 0.0 Etot = -2810.4869 EKtot = 840.7719 EPtot = -3651.2588 BOND = 626.6034 ANGLE = 5.0160 DIHED = 2.7400 1-4 NB = 0.8887 1-4 EEL = -20.9057 VDWAALS = 817.5627 EELEC = -5083.1639 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 443 TIME(PS) = 0.443 TEMP(K) = 225.16 PRESS = 0.0 Etot = -2903.1166 EKtot = 830.2222 EPtot = -3733.3387 BOND = 638.1328 ANGLE = 5.1415 DIHED = 2.7277 1-4 NB = 0.8782 1-4 EEL = -20.7180 VDWAALS = 816.8990 EELEC = -5176.4001 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 444 TIME(PS) = 0.444 TEMP(K) = 227.95 PRESS = 0.0 Etot = -2996.9885 EKtot = 840.5196 EPtot = -3837.5081 BOND = 613.3431 ANGLE = 5.2926 DIHED = 2.7192 1-4 NB = 0.8394 1-4 EEL = -20.4904 VDWAALS = 816.5080 EELEC = -5255.7200 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 445 TIME(PS) = 0.445 TEMP(K) = 227.57 PRESS = 0.0 Etot = -3087.0505 EKtot = 839.0951 EPtot = -3926.1456 BOND = 603.9241 ANGLE = 5.4357 DIHED = 2.7142 1-4 NB = 0.7857 1-4 EEL = -20.2535 VDWAALS = 816.4371 EELEC = -5335.1888 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 446 TIME(PS) = 0.446 TEMP(K) = 221.61 PRESS = 0.0 Etot = -3114.2318 EKtot = 817.1167 EPtot = -3931.3485 BOND = 628.2423 ANGLE = 5.4213 DIHED = 2.7122 1-4 NB = 0.7282 1-4 EEL = -20.0243 VDWAALS = 816.6127 EELEC = -5365.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 447 TIME(PS) = 0.447 TEMP(K) = 229.20 PRESS = 0.0 Etot = -3132.5163 EKtot = 845.1073 EPtot = -3977.6237 BOND = 585.3233 ANGLE = 5.2170 DIHED = 2.7102 1-4 NB = 0.6865 1-4 EEL = -19.8220 VDWAALS = 817.1294 EELEC = -5368.8680 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 448 TIME(PS) = 0.448 TEMP(K) = 229.21 PRESS = 0.0 Etot = -3367.5853 EKtot = 845.1565 EPtot = -4212.7418 BOND = 585.7214 ANGLE = 4.8341 DIHED = 2.7063 1-4 NB = 0.6661 1-4 EEL = -19.6453 VDWAALS = 818.0038 EELEC = -5605.0282 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 449 TIME(PS) = 0.449 TEMP(K) = 226.17 PRESS = 0.0 Etot = -3312.7124 EKtot = 833.9602 EPtot = -4146.6726 BOND = 598.3990 ANGLE = 4.3124 DIHED = 2.7025 1-4 NB = 0.6664 1-4 EEL = -19.4924 VDWAALS = 819.1859 EELEC = -5552.4464 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 450 TIME(PS) = 0.450 TEMP(K) = 228.38 PRESS = 0.0 Etot = -3305.8469 EKtot = 842.0890 EPtot = -4147.9359 BOND = 579.8485 ANGLE = 3.8057 DIHED = 2.6976 1-4 NB = 0.6786 1-4 EEL = -19.3403 VDWAALS = 820.5279 EELEC = -5536.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 451 TIME(PS) = 0.451 TEMP(K) = 223.07 PRESS = 0.0 Etot = -3202.3586 EKtot = 822.5101 EPtot = -4024.8688 BOND = 609.7681 ANGLE = 3.5258 DIHED = 2.6960 1-4 NB = 0.6997 1-4 EEL = -19.1792 VDWAALS = 821.7780 EELEC = -5444.1573 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 452 TIME(PS) = 0.452 TEMP(K) = 227.57 PRESS = 0.0 Etot = -3099.9046 EKtot = 839.1140 EPtot = -3939.0186 BOND = 595.8822 ANGLE = 3.5497 DIHED = 2.7037 1-4 NB = 0.7259 1-4 EEL = -19.0159 VDWAALS = 822.9210 EELEC = -5345.7851 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 453 TIME(PS) = 0.453 TEMP(K) = 229.16 PRESS = 0.0 Etot = -3064.9034 EKtot = 844.9554 EPtot = -3909.8588 BOND = 597.1845 ANGLE = 3.8658 DIHED = 2.7256 1-4 NB = 0.7465 1-4 EEL = -18.8448 VDWAALS = 823.9993 EELEC = -5319.5356 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 454 TIME(PS) = 0.454 TEMP(K) = 221.66 PRESS = 0.0 Etot = -3065.0813 EKtot = 817.2947 EPtot = -3882.3760 BOND = 643.5274 ANGLE = 4.3339 DIHED = 2.7647 1-4 NB = 0.7586 1-4 EEL = -18.6863 VDWAALS = 825.1034 EELEC = -5340.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 455 TIME(PS) = 0.455 TEMP(K) = 225.76 PRESS = 0.0 Etot = -3171.3240 EKtot = 832.4478 EPtot = -4003.7718 BOND = 628.5329 ANGLE = 4.7357 DIHED = 2.8106 1-4 NB = 0.7635 1-4 EEL = -18.5705 VDWAALS = 826.2156 EELEC = -5448.2596 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 456 TIME(PS) = 0.456 TEMP(K) = 226.91 PRESS = 0.0 Etot = -2960.4411 EKtot = 836.6607 EPtot = -3797.1017 BOND = 631.1628 ANGLE = 4.8332 DIHED = 2.8642 1-4 NB = 0.7601 1-4 EEL = -18.5074 VDWAALS = 827.3794 EELEC = -5245.5940 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 457 TIME(PS) = 0.457 TEMP(K) = 227.65 PRESS = 0.0 Etot = -3073.3463 EKtot = 839.3815 EPtot = -3912.7279 BOND = 632.7114 ANGLE = 4.5669 DIHED = 2.9169 1-4 NB = 0.7520 1-4 EEL = -18.5092 VDWAALS = 828.7435 EELEC = -5363.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 458 TIME(PS) = 0.458 TEMP(K) = 230.29 PRESS = 0.0 Etot = -3232.9272 EKtot = 849.1218 EPtot = -4082.0490 BOND = 615.4999 ANGLE = 4.0138 DIHED = 2.9664 1-4 NB = 0.7437 1-4 EEL = -18.5650 VDWAALS = 830.1990 EELEC = -5516.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 459 TIME(PS) = 0.459 TEMP(K) = 221.95 PRESS = 0.0 Etot = -3184.8545 EKtot = 818.3927 EPtot = -4003.2472 BOND = 651.7825 ANGLE = 3.3866 DIHED = 3.0103 1-4 NB = 0.7404 1-4 EEL = -18.6587 VDWAALS = 831.5561 EELEC = -5475.0644 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 460 TIME(PS) = 0.460 TEMP(K) = 225.16 PRESS = 0.0 Etot = -3206.3394 EKtot = 830.2191 EPtot = -4036.5586 BOND = 628.5389 ANGLE = 2.8572 DIHED = 3.0431 1-4 NB = 0.7446 1-4 EEL = -18.7604 VDWAALS = 832.7053 EELEC = -5485.6873 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 461 TIME(PS) = 0.461 TEMP(K) = 230.26 PRESS = 0.0 Etot = -3276.5007 EKtot = 849.0216 EPtot = -4125.5223 BOND = 596.8371 ANGLE = 2.5003 DIHED = 3.0638 1-4 NB = 0.7550 1-4 EEL = -18.8563 VDWAALS = 833.4897 EELEC = -5543.3118 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 462 TIME(PS) = 0.462 TEMP(K) = 226.48 PRESS = 0.0 Etot = -3257.6890 EKtot = 835.0957 EPtot = -4092.7848 BOND = 613.5349 ANGLE = 2.3943 DIHED = 3.0719 1-4 NB = 0.7756 1-4 EEL = -18.9487 VDWAALS = 834.1673 EELEC = -5527.7801 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 463 TIME(PS) = 0.463 TEMP(K) = 229.94 PRESS = 0.0 Etot = -3445.3429 EKtot = 847.8389 EPtot = -4293.1819 BOND = 591.2335 ANGLE = 2.5141 DIHED = 3.0623 1-4 NB = 0.8055 1-4 EEL = -19.0494 VDWAALS = 834.6414 EELEC = -5706.3893 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 464 TIME(PS) = 0.464 TEMP(K) = 226.12 PRESS = 0.0 Etot = -3299.7371 EKtot = 833.7529 EPtot = -4133.4900 BOND = 611.1529 ANGLE = 2.7432 DIHED = 3.0408 1-4 NB = 0.8463 1-4 EEL = -19.1617 VDWAALS = 835.0584 EELEC = -5567.1699 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 465 TIME(PS) = 0.465 TEMP(K) = 226.76 PRESS = 0.0 Etot = -3362.0162 EKtot = 836.0995 EPtot = -4198.1156 BOND = 613.1838 ANGLE = 2.9791 DIHED = 3.0074 1-4 NB = 0.8944 1-4 EEL = -19.3008 VDWAALS = 835.4096 EELEC = -5634.2891 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 466 TIME(PS) = 0.466 TEMP(K) = 233.01 PRESS = 0.0 Etot = -3299.6516 EKtot = 859.1482 EPtot = -4158.7998 BOND = 584.3366 ANGLE = 3.2015 DIHED = 2.9764 1-4 NB = 0.9499 1-4 EEL = -19.4602 VDWAALS = 835.7839 EELEC = -5566.5878 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 467 TIME(PS) = 0.467 TEMP(K) = 224.26 PRESS = 0.0 Etot = -3316.1845 EKtot = 826.9118 EPtot = -4143.0962 BOND = 630.4348 ANGLE = 3.3698 DIHED = 2.9497 1-4 NB = 1.0075 1-4 EEL = -19.6160 VDWAALS = 836.2257 EELEC = -5597.4678 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 468 TIME(PS) = 0.468 TEMP(K) = 225.20 PRESS = 0.0 Etot = -3347.9426 EKtot = 830.3603 EPtot = -4178.3029 BOND = 628.3153 ANGLE = 3.4960 DIHED = 2.9323 1-4 NB = 1.0671 1-4 EEL = -19.7416 VDWAALS = 836.5072 EELEC = -5630.8792 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 469 TIME(PS) = 0.469 TEMP(K) = 228.74 PRESS = 0.0 Etot = -3444.3034 EKtot = 843.4156 EPtot = -4287.7190 BOND = 620.8263 ANGLE = 3.5341 DIHED = 2.9248 1-4 NB = 1.1250 1-4 EEL = -19.8148 VDWAALS = 836.6886 EELEC = -5733.0030 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 470 TIME(PS) = 0.470 TEMP(K) = 226.35 PRESS = 0.0 Etot = -3350.8958 EKtot = 834.6170 EPtot = -4185.5128 BOND = 645.7327 ANGLE = 3.4624 DIHED = 2.9342 1-4 NB = 1.1825 1-4 EEL = -19.8571 VDWAALS = 836.7835 EELEC = -5655.7510 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 471 TIME(PS) = 0.471 TEMP(K) = 231.55 PRESS = 0.0 Etot = -3344.6827 EKtot = 853.7714 EPtot = -4198.4541 BOND = 623.1916 ANGLE = 3.2593 DIHED = 2.9629 1-4 NB = 1.2409 1-4 EEL = -19.8380 VDWAALS = 836.7854 EELEC = -5646.0561 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 472 TIME(PS) = 0.472 TEMP(K) = 225.12 PRESS = 0.0 Etot = -3435.4471 EKtot = 830.0720 EPtot = -4265.5191 BOND = 658.7948 ANGLE = 3.0232 DIHED = 3.0041 1-4 NB = 1.3070 1-4 EEL = -19.7644 VDWAALS = 836.8974 EELEC = -5748.7812 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 473 TIME(PS) = 0.473 TEMP(K) = 223.15 PRESS = 0.0 Etot = -3285.4925 EKtot = 822.8013 EPtot = -4108.2938 BOND = 668.5479 ANGLE = 2.7853 DIHED = 3.0545 1-4 NB = 1.3763 1-4 EEL = -19.6470 VDWAALS = 837.1089 EELEC = -5601.5197 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 474 TIME(PS) = 0.474 TEMP(K) = 230.40 PRESS = 0.0 Etot = -3110.2024 EKtot = 849.5267 EPtot = -3959.7291 BOND = 627.7364 ANGLE = 2.6414 DIHED = 3.1200 1-4 NB = 1.4508 1-4 EEL = -19.5097 VDWAALS = 837.4394 EELEC = -5412.6074 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 475 TIME(PS) = 0.475 TEMP(K) = 224.59 PRESS = 0.0 Etot = -3034.0711 EKtot = 828.1297 EPtot = -3862.2008 BOND = 650.0453 ANGLE = 2.6063 DIHED = 3.1950 1-4 NB = 1.5307 1-4 EEL = -19.3897 VDWAALS = 837.9176 EELEC = -5338.1059 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 476 TIME(PS) = 0.476 TEMP(K) = 225.87 PRESS = 0.0 Etot = -3132.9305 EKtot = 832.8220 EPtot = -3965.7525 BOND = 626.8498 ANGLE = 2.5979 DIHED = 3.2734 1-4 NB = 1.6189 1-4 EEL = -19.2701 VDWAALS = 838.3194 EELEC = -5419.1419 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 477 TIME(PS) = 0.477 TEMP(K) = 226.27 PRESS = 0.0 Etot = -3278.9075 EKtot = 834.3120 EPtot = -4113.2195 BOND = 611.6980 ANGLE = 2.5501 DIHED = 3.3560 1-4 NB = 1.7102 1-4 EEL = -19.1750 VDWAALS = 838.7456 EELEC = -5552.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 478 TIME(PS) = 0.478 TEMP(K) = 224.43 PRESS = 0.0 Etot = -3181.0747 EKtot = 827.5167 EPtot = -4008.5914 BOND = 618.7391 ANGLE = 2.4272 DIHED = 3.4324 1-4 NB = 1.8023 1-4 EEL = -19.0902 VDWAALS = 839.1716 EELEC = -5455.0738 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 479 TIME(PS) = 0.479 TEMP(K) = 234.89 PRESS = 0.0 Etot = -3043.9507 EKtot = 866.0799 EPtot = -3910.0306 BOND = 568.2047 ANGLE = 2.1760 DIHED = 3.4887 1-4 NB = 1.8996 1-4 EEL = -19.0086 VDWAALS = 839.4458 EELEC = -5306.2368 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 480 TIME(PS) = 0.480 TEMP(K) = 231.07 PRESS = 0.0 Etot = -3103.4070 EKtot = 851.9986 EPtot = -3955.4056 BOND = 598.2611 ANGLE = 1.8668 DIHED = 3.5309 1-4 NB = 1.9947 1-4 EEL = -18.8989 VDWAALS = 839.6494 EELEC = -5381.8095 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 481 TIME(PS) = 0.481 TEMP(K) = 228.24 PRESS = 0.0 Etot = -3287.7477 EKtot = 841.5607 EPtot = -4129.3084 BOND = 623.1447 ANGLE = 1.5745 DIHED = 3.5517 1-4 NB = 2.0847 1-4 EEL = -18.7488 VDWAALS = 840.0057 EELEC = -5580.9210 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 482 TIME(PS) = 0.482 TEMP(K) = 234.29 PRESS = 0.0 Etot = -3154.5870 EKtot = 863.8742 EPtot = -4018.4612 BOND = 605.0384 ANGLE = 1.4206 DIHED = 3.5425 1-4 NB = 2.1733 1-4 EEL = -18.5961 VDWAALS = 840.5952 EELEC = -5452.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 483 TIME(PS) = 0.483 TEMP(K) = 231.00 PRESS = 0.0 Etot = -3183.8891 EKtot = 851.7450 EPtot = -4035.6341 BOND = 641.1756 ANGLE = 1.4954 DIHED = 3.5088 1-4 NB = 2.2436 1-4 EEL = -18.4797 VDWAALS = 841.6102 EELEC = -5507.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 484 TIME(PS) = 0.484 TEMP(K) = 235.52 PRESS = 0.0 Etot = -3168.3335 EKtot = 868.4074 EPtot = -4036.7409 BOND = 628.3026 ANGLE = 1.8049 DIHED = 3.4563 1-4 NB = 2.2866 1-4 EEL = -18.3940 VDWAALS = 842.9016 EELEC = -5497.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 485 TIME(PS) = 0.485 TEMP(K) = 233.03 PRESS = 0.0 Etot = -3241.6714 EKtot = 859.2286 EPtot = -4100.9000 BOND = 645.1878 ANGLE = 2.2586 DIHED = 3.3891 1-4 NB = 2.2973 1-4 EEL = -18.3932 VDWAALS = 844.3535 EELEC = -5579.9931 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 486 TIME(PS) = 0.486 TEMP(K) = 227.85 PRESS = 0.0 Etot = -3113.3992 EKtot = 840.1331 EPtot = -3953.5322 BOND = 677.9963 ANGLE = 2.7635 DIHED = 3.3154 1-4 NB = 2.2658 1-4 EEL = -18.4633 VDWAALS = 845.8161 EELEC = -5467.2262 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 487 TIME(PS) = 0.487 TEMP(K) = 237.50 PRESS = 0.0 Etot = -3090.9306 EKtot = 875.7326 EPtot = -3966.6631 BOND = 634.2302 ANGLE = 3.1510 DIHED = 3.2395 1-4 NB = 2.1946 1-4 EEL = -18.6312 VDWAALS = 847.2328 EELEC = -5438.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 488 TIME(PS) = 0.488 TEMP(K) = 234.49 PRESS = 0.0 Etot = -2965.7252 EKtot = 864.6346 EPtot = -3830.3597 BOND = 655.3945 ANGLE = 3.3180 DIHED = 3.1657 1-4 NB = 2.0928 1-4 EEL = -18.8754 VDWAALS = 848.7737 EELEC = -5324.2291 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 489 TIME(PS) = 0.489 TEMP(K) = 231.67 PRESS = 0.0 Etot = -2941.4819 EKtot = 854.2262 EPtot = -3795.7080 BOND = 666.9821 ANGLE = 3.2463 DIHED = 3.0901 1-4 NB = 1.9663 1-4 EEL = -19.1608 VDWAALS = 850.4725 EELEC = -5302.3045 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 490 TIME(PS) = 0.490 TEMP(K) = 232.83 PRESS = 0.0 Etot = -2798.2559 EKtot = 858.4895 EPtot = -3656.7453 BOND = 651.1043 ANGLE = 2.9950 DIHED = 3.0194 1-4 NB = 1.8203 1-4 EEL = -19.4248 VDWAALS = 852.2670 EELEC = -5148.5264 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 491 TIME(PS) = 0.491 TEMP(K) = 227.16 PRESS = 0.0 Etot = -2835.7955 EKtot = 837.5900 EPtot = -3673.3854 BOND = 669.3630 ANGLE = 2.7148 DIHED = 2.9597 1-4 NB = 1.6676 1-4 EEL = -19.6387 VDWAALS = 854.1956 EELEC = -5184.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 492 TIME(PS) = 0.492 TEMP(K) = 234.40 PRESS = 0.0 Etot = -2751.4879 EKtot = 864.2872 EPtot = -3615.7751 BOND = 619.6774 ANGLE = 2.5141 DIHED = 2.9094 1-4 NB = 1.5101 1-4 EEL = -19.7748 VDWAALS = 856.3660 EELEC = -5078.9774 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 493 TIME(PS) = 0.493 TEMP(K) = 233.57 PRESS = 0.0 Etot = -2728.6968 EKtot = 861.2389 EPtot = -3589.9357 BOND = 609.5054 ANGLE = 2.4284 DIHED = 2.8704 1-4 NB = 1.3547 1-4 EEL = -19.8355 VDWAALS = 858.9049 EELEC = -5045.1639 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 494 TIME(PS) = 0.494 TEMP(K) = 225.91 PRESS = 0.0 Etot = -2815.0927 EKtot = 832.9960 EPtot = -3648.0887 BOND = 631.3770 ANGLE = 2.4923 DIHED = 2.8407 1-4 NB = 1.2078 1-4 EEL = -19.8376 VDWAALS = 861.6380 EELEC = -5127.8069 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 495 TIME(PS) = 0.495 TEMP(K) = 232.01 PRESS = 0.0 Etot = -2611.7363 EKtot = 855.4726 EPtot = -3467.2089 BOND = 585.6973 ANGLE = 2.7174 DIHED = 2.8263 1-4 NB = 1.0719 1-4 EEL = -19.8271 VDWAALS = 864.3753 EELEC = -4904.0700 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 496 TIME(PS) = 0.496 TEMP(K) = 230.07 PRESS = 0.0 Etot = -2744.7261 EKtot = 848.3073 EPtot = -3593.0334 BOND = 593.1177 ANGLE = 3.1071 DIHED = 2.8277 1-4 NB = 0.9537 1-4 EEL = -19.8224 VDWAALS = 866.8808 EELEC = -5040.0980 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 497 TIME(PS) = 0.497 TEMP(K) = 229.84 PRESS = 0.0 Etot = -2723.4582 EKtot = 847.4597 EPtot = -3570.9180 BOND = 596.1055 ANGLE = 3.5707 DIHED = 2.8452 1-4 NB = 0.8572 1-4 EEL = -19.8367 VDWAALS = 869.1084 EELEC = -5023.5682 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 498 TIME(PS) = 0.498 TEMP(K) = 228.91 PRESS = 0.0 Etot = -2838.1840 EKtot = 844.0420 EPtot = -3682.2260 BOND = 607.3382 ANGLE = 4.0296 DIHED = 2.8786 1-4 NB = 0.7787 1-4 EEL = -19.8540 VDWAALS = 871.2344 EELEC = -5148.6315 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 499 TIME(PS) = 0.499 TEMP(K) = 219.74 PRESS = 0.0 Etot = -2916.5454 EKtot = 810.2357 EPtot = -3726.7811 BOND = 668.9028 ANGLE = 4.4073 DIHED = 2.9304 1-4 NB = 0.7154 1-4 EEL = -19.8479 VDWAALS = 873.3786 EELEC = -5257.2677 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 227.82 PRESS = 0.0 Etot = -2960.2915 EKtot = 840.0361 EPtot = -3800.3276 BOND = 643.4104 ANGLE = 4.6563 DIHED = 3.0044 1-4 NB = 0.6706 1-4 EEL = -19.8222 VDWAALS = 875.5731 EELEC = -5307.8201 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 501 TIME(PS) = 0.501 TEMP(K) = 231.62 PRESS = 0.0 Etot = -2985.7946 EKtot = 854.0201 EPtot = -3839.8148 BOND = 637.3319 ANGLE = 4.7476 DIHED = 3.0935 1-4 NB = 0.6390 1-4 EEL = -19.7496 VDWAALS = 877.9189 EELEC = -5343.7961 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 502 TIME(PS) = 0.502 TEMP(K) = 227.66 PRESS = 0.0 Etot = -2826.9206 EKtot = 839.4272 EPtot = -3666.3478 BOND = 663.2028 ANGLE = 4.6565 DIHED = 3.1919 1-4 NB = 0.6207 1-4 EEL = -19.6177 VDWAALS = 880.4818 EELEC = -5198.8838 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 503 TIME(PS) = 0.503 TEMP(K) = 231.30 PRESS = 0.0 Etot = -2900.2148 EKtot = 852.8740 EPtot = -3753.0889 BOND = 644.0033 ANGLE = 4.4100 DIHED = 3.2899 1-4 NB = 0.6170 1-4 EEL = -19.4463 VDWAALS = 883.0884 EELEC = -5269.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 504 TIME(PS) = 0.504 TEMP(K) = 226.57 PRESS = 0.0 Etot = -2868.4124 EKtot = 835.4164 EPtot = -3703.8288 BOND = 668.9443 ANGLE = 4.0752 DIHED = 3.3838 1-4 NB = 0.6251 1-4 EEL = -19.2543 VDWAALS = 885.5542 EELEC = -5247.1573 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 505 TIME(PS) = 0.505 TEMP(K) = 229.92 PRESS = 0.0 Etot = -2748.9065 EKtot = 847.7642 EPtot = -3596.6707 BOND = 649.4192 ANGLE = 3.6937 DIHED = 3.4515 1-4 NB = 0.6464 1-4 EEL = -19.0666 VDWAALS = 887.7153 EELEC = -5122.5302 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 506 TIME(PS) = 0.506 TEMP(K) = 234.02 PRESS = 0.0 Etot = -2789.3957 EKtot = 862.8773 EPtot = -3652.2730 BOND = 620.6120 ANGLE = 3.3866 DIHED = 3.5002 1-4 NB = 0.6727 1-4 EEL = -18.9108 VDWAALS = 889.5332 EELEC = -5151.0669 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 507 TIME(PS) = 0.507 TEMP(K) = 224.80 PRESS = 0.0 Etot = -2885.7885 EKtot = 828.8894 EPtot = -3714.6780 BOND = 659.6222 ANGLE = 3.2122 DIHED = 3.5241 1-4 NB = 0.6947 1-4 EEL = -18.8021 VDWAALS = 891.0492 EELEC = -5253.9782 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 508 TIME(PS) = 0.508 TEMP(K) = 228.96 PRESS = 0.0 Etot = -3134.4117 EKtot = 844.2119 EPtot = -3978.6236 BOND = 630.1877 ANGLE = 3.1501 DIHED = 3.5307 1-4 NB = 0.7070 1-4 EEL = -18.7465 VDWAALS = 892.2972 EELEC = -5489.7498 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 509 TIME(PS) = 0.509 TEMP(K) = 231.46 PRESS = 0.0 Etot = -3090.6001 EKtot = 853.4431 EPtot = -3944.0432 BOND = 613.7859 ANGLE = 3.2269 DIHED = 3.5165 1-4 NB = 0.7069 1-4 EEL = -18.7373 VDWAALS = 893.5545 EELEC = -5440.0966 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 510 TIME(PS) = 0.510 TEMP(K) = 230.58 PRESS = 0.0 Etot = -3023.3396 EKtot = 850.2164 EPtot = -3873.5560 BOND = 616.3750 ANGLE = 3.4333 DIHED = 3.4809 1-4 NB = 0.6930 1-4 EEL = -18.7534 VDWAALS = 894.8495 EELEC = -5373.6342 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 511 TIME(PS) = 0.511 TEMP(K) = 235.40 PRESS = 0.0 Etot = -3021.8796 EKtot = 867.9728 EPtot = -3889.8525 BOND = 582.8073 ANGLE = 3.7022 DIHED = 3.4307 1-4 NB = 0.6691 1-4 EEL = -18.7795 VDWAALS = 896.2249 EELEC = -5357.9072 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 512 TIME(PS) = 0.512 TEMP(K) = 226.35 PRESS = 0.0 Etot = -2821.2046 EKtot = 834.6097 EPtot = -3655.8142 BOND = 624.5900 ANGLE = 4.0173 DIHED = 3.3690 1-4 NB = 0.6506 1-4 EEL = -18.8054 VDWAALS = 897.2906 EELEC = -5166.9263 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 513 TIME(PS) = 0.513 TEMP(K) = 228.13 PRESS = 0.0 Etot = -2810.5481 EKtot = 841.1725 EPtot = -3651.7206 BOND = 621.4684 ANGLE = 4.3236 DIHED = 3.3103 1-4 NB = 0.6410 1-4 EEL = -18.8466 VDWAALS = 897.9476 EELEC = -5160.5650 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 514 TIME(PS) = 0.514 TEMP(K) = 233.77 PRESS = 0.0 Etot = -3008.3916 EKtot = 861.9808 EPtot = -3870.3724 BOND = 606.4661 ANGLE = 4.5749 DIHED = 3.2618 1-4 NB = 0.6481 1-4 EEL = -18.9101 VDWAALS = 898.2634 EELEC = -5364.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 515 TIME(PS) = 0.515 TEMP(K) = 227.36 PRESS = 0.0 Etot = -3103.0509 EKtot = 838.3261 EPtot = -3941.3770 BOND = 656.2874 ANGLE = 4.7498 DIHED = 3.2227 1-4 NB = 0.6677 1-4 EEL = -18.9972 VDWAALS = 898.3633 EELEC = -5485.6706 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 516 TIME(PS) = 0.516 TEMP(K) = 231.27 PRESS = 0.0 Etot = -3053.2777 EKtot = 852.7538 EPtot = -3906.0315 BOND = 648.1130 ANGLE = 4.8793 DIHED = 3.1984 1-4 NB = 0.6950 1-4 EEL = -19.1164 VDWAALS = 898.4246 EELEC = -5442.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 517 TIME(PS) = 0.517 TEMP(K) = 230.53 PRESS = 0.0 Etot = -3108.4992 EKtot = 850.0313 EPtot = -3958.5305 BOND = 663.4763 ANGLE = 4.9524 DIHED = 3.1889 1-4 NB = 0.7225 1-4 EEL = -19.2725 VDWAALS = 898.5694 EELEC = -5510.1676 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 518 TIME(PS) = 0.518 TEMP(K) = 232.52 PRESS = 0.0 Etot = -3114.2939 EKtot = 857.3405 EPtot = -3971.6345 BOND = 662.3038 ANGLE = 5.0289 DIHED = 3.2004 1-4 NB = 0.7441 1-4 EEL = -19.4675 VDWAALS = 898.8522 EELEC = -5522.2965 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 519 TIME(PS) = 0.519 TEMP(K) = 239.92 PRESS = 0.0 Etot = -3187.5969 EKtot = 884.6333 EPtot = -4072.2303 BOND = 625.6747 ANGLE = 5.1405 DIHED = 3.2226 1-4 NB = 0.7563 1-4 EEL = -19.6844 VDWAALS = 899.1822 EELEC = -5586.5222 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 520 TIME(PS) = 0.520 TEMP(K) = 231.60 PRESS = 0.0 Etot = -3303.9504 EKtot = 853.9684 EPtot = -4157.9188 BOND = 665.3395 ANGLE = 5.2815 DIHED = 3.2379 1-4 NB = 0.7581 1-4 EEL = -19.9206 VDWAALS = 899.5390 EELEC = -5712.1542 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 521 TIME(PS) = 0.521 TEMP(K) = 230.95 PRESS = 0.0 Etot = -3240.3537 EKtot = 851.5742 EPtot = -4091.9279 BOND = 663.2289 ANGLE = 5.3961 DIHED = 3.2525 1-4 NB = 0.7574 1-4 EEL = -20.1716 VDWAALS = 899.8346 EELEC = -5644.2258 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 522 TIME(PS) = 0.522 TEMP(K) = 235.34 PRESS = 0.0 Etot = -3079.9947 EKtot = 867.7584 EPtot = -3947.7530 BOND = 635.4285 ANGLE = 5.3582 DIHED = 3.2635 1-4 NB = 0.7558 1-4 EEL = -20.4505 VDWAALS = 899.9746 EELEC = -5472.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 523 TIME(PS) = 0.523 TEMP(K) = 232.98 PRESS = 0.0 Etot = -2954.6398 EKtot = 859.0416 EPtot = -3813.6814 BOND = 643.3377 ANGLE = 5.1654 DIHED = 3.2656 1-4 NB = 0.7591 1-4 EEL = -20.7619 VDWAALS = 899.9515 EELEC = -5345.3988 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 524 TIME(PS) = 0.524 TEMP(K) = 238.29 PRESS = 0.0 Etot = -2914.6626 EKtot = 878.6416 EPtot = -3793.3041 BOND = 609.4180 ANGLE = 4.8952 DIHED = 3.2598 1-4 NB = 0.7730 1-4 EEL = -21.1045 VDWAALS = 899.8863 EELEC = -5290.4321 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 525 TIME(PS) = 0.525 TEMP(K) = 234.67 PRESS = 0.0 Etot = -2991.9726 EKtot = 865.2881 EPtot = -3857.2607 BOND = 628.2597 ANGLE = 4.5845 DIHED = 3.2435 1-4 NB = 0.7911 1-4 EEL = -21.4644 VDWAALS = 899.9313 EELEC = -5372.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 526 TIME(PS) = 0.526 TEMP(K) = 233.36 PRESS = 0.0 Etot = -3148.1808 EKtot = 860.4357 EPtot = -4008.6165 BOND = 640.5806 ANGLE = 4.3199 DIHED = 3.2157 1-4 NB = 0.8167 1-4 EEL = -21.8571 VDWAALS = 900.2630 EELEC = -5535.9553 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 527 TIME(PS) = 0.527 TEMP(K) = 241.52 PRESS = 0.0 Etot = -3059.3820 EKtot = 890.5364 EPtot = -3949.9184 BOND = 601.5776 ANGLE = 4.1400 DIHED = 3.1755 1-4 NB = 0.8421 1-4 EEL = -22.2361 VDWAALS = 901.1689 EELEC = -5438.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 528 TIME(PS) = 0.528 TEMP(K) = 236.05 PRESS = 0.0 Etot = -3018.3495 EKtot = 870.3591 EPtot = -3888.7086 BOND = 632.5509 ANGLE = 4.0451 DIHED = 3.1347 1-4 NB = 0.8614 1-4 EEL = -22.5582 VDWAALS = 902.2888 EELEC = -5409.0315 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 529 TIME(PS) = 0.529 TEMP(K) = 234.69 PRESS = 0.0 Etot = -3122.4407 EKtot = 865.3489 EPtot = -3987.7896 BOND = 636.7685 ANGLE = 4.0422 DIHED = 3.0998 1-4 NB = 0.8760 1-4 EEL = -22.7893 VDWAALS = 903.4902 EELEC = -5513.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 530 TIME(PS) = 0.530 TEMP(K) = 233.91 PRESS = 0.0 Etot = -3139.3419 EKtot = 862.4986 EPtot = -4001.8405 BOND = 640.1862 ANGLE = 4.0805 DIHED = 3.0784 1-4 NB = 0.8872 1-4 EEL = -22.9067 VDWAALS = 904.5012 EELEC = -5531.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 531 TIME(PS) = 0.531 TEMP(K) = 230.73 PRESS = 0.0 Etot = -3067.1606 EKtot = 850.7391 EPtot = -3917.8997 BOND = 667.5885 ANGLE = 4.1569 DIHED = 3.0761 1-4 NB = 0.8960 1-4 EEL = -22.9119 VDWAALS = 905.3144 EELEC = -5476.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 532 TIME(PS) = 0.532 TEMP(K) = 239.76 PRESS = 0.0 Etot = -3035.5854 EKtot = 884.0576 EPtot = -3919.6430 BOND = 634.0701 ANGLE = 4.2312 DIHED = 3.0981 1-4 NB = 0.9077 1-4 EEL = -22.8228 VDWAALS = 905.9680 EELEC = -5445.0953 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 533 TIME(PS) = 0.533 TEMP(K) = 237.66 PRESS = 0.0 Etot = -3153.9724 EKtot = 876.3135 EPtot = -4030.2859 BOND = 653.7351 ANGLE = 4.2420 DIHED = 3.1463 1-4 NB = 0.9171 1-4 EEL = -22.6370 VDWAALS = 906.6341 EELEC = -5576.3236 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 534 TIME(PS) = 0.534 TEMP(K) = 233.41 PRESS = 0.0 Etot = -3250.7583 EKtot = 860.6476 EPtot = -4111.4059 BOND = 678.1823 ANGLE = 4.1381 DIHED = 3.2202 1-4 NB = 0.9306 1-4 EEL = -22.3832 VDWAALS = 907.3447 EELEC = -5682.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 535 TIME(PS) = 0.535 TEMP(K) = 240.15 PRESS = 0.0 Etot = -3225.0519 EKtot = 885.4792 EPtot = -4110.5311 BOND = 641.9052 ANGLE = 3.9697 DIHED = 3.3128 1-4 NB = 0.9434 1-4 EEL = -22.0825 VDWAALS = 908.1037 EELEC = -5646.6834 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 536 TIME(PS) = 0.536 TEMP(K) = 235.84 PRESS = 0.0 Etot = -3258.2221 EKtot = 869.5883 EPtot = -4127.8104 BOND = 663.6278 ANGLE = 3.7599 DIHED = 3.4192 1-4 NB = 0.9610 1-4 EEL = -21.7443 VDWAALS = 909.0284 EELEC = -5686.8624 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 537 TIME(PS) = 0.537 TEMP(K) = 237.04 PRESS = 0.0 Etot = -3129.3067 EKtot = 874.0045 EPtot = -4003.3112 BOND = 650.7387 ANGLE = 3.5313 DIHED = 3.5248 1-4 NB = 0.9809 1-4 EEL = -21.3799 VDWAALS = 910.2912 EELEC = -5550.9982 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 538 TIME(PS) = 0.538 TEMP(K) = 237.53 PRESS = 0.0 Etot = -3176.1230 EKtot = 875.8269 EPtot = -4051.9498 BOND = 638.6091 ANGLE = 3.2996 DIHED = 3.6203 1-4 NB = 0.9950 1-4 EEL = -20.9776 VDWAALS = 911.6582 EELEC = -5589.1544 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 539 TIME(PS) = 0.539 TEMP(K) = 231.41 PRESS = 0.0 Etot = -2846.7552 EKtot = 853.2558 EPtot = -3700.0111 BOND = 664.5297 ANGLE = 3.1487 DIHED = 3.6858 1-4 NB = 0.9994 1-4 EEL = -20.5381 VDWAALS = 912.9376 EELEC = -5264.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 540 TIME(PS) = 0.540 TEMP(K) = 241.50 PRESS = 0.0 Etot = -2686.7163 EKtot = 890.4671 EPtot = -3577.1834 BOND = 609.2884 ANGLE = 3.1241 DIHED = 3.7232 1-4 NB = 0.9906 1-4 EEL = -20.0484 VDWAALS = 914.0161 EELEC = -5088.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 541 TIME(PS) = 0.541 TEMP(K) = 241.43 PRESS = 0.0 Etot = -2606.7364 EKtot = 890.2096 EPtot = -3496.9460 BOND = 611.7619 ANGLE = 3.2752 DIHED = 3.7342 1-4 NB = 0.9695 1-4 EEL = -19.5555 VDWAALS = 914.9345 EELEC = -5012.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 542 TIME(PS) = 0.542 TEMP(K) = 236.12 PRESS = 0.0 Etot = -2523.4838 EKtot = 870.6396 EPtot = -3394.1234 BOND = 639.8569 ANGLE = 3.5573 DIHED = 3.7213 1-4 NB = 0.9410 1-4 EEL = -19.0907 VDWAALS = 915.9709 EELEC = -4939.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 543 TIME(PS) = 0.543 TEMP(K) = 238.48 PRESS = 0.0 Etot = -2561.7650 EKtot = 879.3285 EPtot = -3441.0935 BOND = 627.4796 ANGLE = 3.8640 DIHED = 3.6878 1-4 NB = 0.9049 1-4 EEL = -18.6929 VDWAALS = 917.1536 EELEC = -4975.4905 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 544 TIME(PS) = 0.544 TEMP(K) = 231.04 PRESS = 0.0 Etot = -2457.2447 EKtot = 851.9037 EPtot = -3309.1485 BOND = 672.3018 ANGLE = 4.0948 DIHED = 3.6216 1-4 NB = 0.8737 1-4 EEL = -18.3797 VDWAALS = 918.5739 EELEC = -4890.2347 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 545 TIME(PS) = 0.545 TEMP(K) = 235.77 PRESS = 0.0 Etot = -2558.3705 EKtot = 869.3214 EPtot = -3427.6920 BOND = 650.6009 ANGLE = 4.1630 DIHED = 3.5399 1-4 NB = 0.8528 1-4 EEL = -18.1755 VDWAALS = 920.0468 EELEC = -4988.7199 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 546 TIME(PS) = 0.546 TEMP(K) = 237.77 PRESS = 0.0 Etot = -2676.6193 EKtot = 876.7150 EPtot = -3553.3343 BOND = 638.9947 ANGLE = 4.0408 DIHED = 3.4302 1-4 NB = 0.8491 1-4 EEL = -18.0912 VDWAALS = 921.5219 EELEC = -5104.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 547 TIME(PS) = 0.547 TEMP(K) = 230.81 PRESS = 0.0 Etot = -2811.9581 EKtot = 851.0549 EPtot = -3663.0129 BOND = 675.8264 ANGLE = 3.6632 DIHED = 3.3102 1-4 NB = 0.8602 1-4 EEL = -18.1258 VDWAALS = 923.0639 EELEC = -5251.6111 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 548 TIME(PS) = 0.548 TEMP(K) = 239.43 PRESS = 0.0 Etot = -2753.7850 EKtot = 882.8268 EPtot = -3636.6118 BOND = 633.7467 ANGLE = 3.2027 DIHED = 3.1928 1-4 NB = 0.8865 1-4 EEL = -18.2460 VDWAALS = 924.6468 EELEC = -5184.0412 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 549 TIME(PS) = 0.549 TEMP(K) = 239.66 PRESS = 0.0 Etot = -2660.3562 EKtot = 883.6877 EPtot = -3544.0439 BOND = 641.8560 ANGLE = 2.8242 DIHED = 3.0801 1-4 NB = 0.9180 1-4 EEL = -18.4183 VDWAALS = 926.1996 EELEC = -5100.5034 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 550 TIME(PS) = 0.550 TEMP(K) = 238.75 PRESS = 0.0 Etot = -2619.0037 EKtot = 880.3347 EPtot = -3499.3384 BOND = 649.7625 ANGLE = 2.6649 DIHED = 2.9970 1-4 NB = 0.9530 1-4 EEL = -18.6383 VDWAALS = 927.6615 EELEC = -5064.7390 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 551 TIME(PS) = 0.551 TEMP(K) = 241.24 PRESS = 0.0 Etot = -2603.8432 EKtot = 889.5024 EPtot = -3493.3456 BOND = 631.9994 ANGLE = 2.8210 DIHED = 2.9463 1-4 NB = 0.9880 1-4 EEL = -18.8844 VDWAALS = 928.9982 EELEC = -5042.2140 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 552 TIME(PS) = 0.552 TEMP(K) = 231.74 PRESS = 0.0 Etot = -2692.3002 EKtot = 854.4888 EPtot = -3546.7891 BOND = 678.6907 ANGLE = 3.1768 DIHED = 2.9345 1-4 NB = 1.0176 1-4 EEL = -19.1461 VDWAALS = 930.5777 EELEC = -5144.0403 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 553 TIME(PS) = 0.553 TEMP(K) = 237.35 PRESS = 0.0 Etot = -2829.4900 EKtot = 875.1521 EPtot = -3704.6422 BOND = 649.5399 ANGLE = 3.5982 DIHED = 2.9499 1-4 NB = 1.0353 1-4 EEL = -19.4200 VDWAALS = 932.3808 EELEC = -5274.7262 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 554 TIME(PS) = 0.554 TEMP(K) = 242.30 PRESS = 0.0 Etot = -2806.8068 EKtot = 893.4214 EPtot = -3700.2282 BOND = 625.1108 ANGLE = 3.8986 DIHED = 2.9866 1-4 NB = 1.0530 1-4 EEL = -19.7096 VDWAALS = 934.3535 EELEC = -5247.9212 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 555 TIME(PS) = 0.555 TEMP(K) = 237.22 PRESS = 0.0 Etot = -2768.3075 EKtot = 874.6684 EPtot = -3642.9759 BOND = 646.3854 ANGLE = 3.9928 DIHED = 3.0423 1-4 NB = 1.0641 1-4 EEL = -20.0157 VDWAALS = 936.1931 EELEC = -5213.6379 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 556 TIME(PS) = 0.556 TEMP(K) = 242.06 PRESS = 0.0 Etot = -2745.9126 EKtot = 892.5244 EPtot = -3638.4371 BOND = 611.7734 ANGLE = 3.8594 DIHED = 3.1137 1-4 NB = 1.0766 1-4 EEL = -20.3135 VDWAALS = 937.6675 EELEC = -5175.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 557 TIME(PS) = 0.557 TEMP(K) = 238.49 PRESS = 0.0 Etot = -2838.9696 EKtot = 879.3788 EPtot = -3718.3484 BOND = 630.5882 ANGLE = 3.5259 DIHED = 3.1818 1-4 NB = 1.0987 1-4 EEL = -20.6086 VDWAALS = 938.8610 EELEC = -5274.9954 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 558 TIME(PS) = 0.558 TEMP(K) = 239.98 PRESS = 0.0 Etot = -2828.7936 EKtot = 884.8487 EPtot = -3713.6424 BOND = 632.5052 ANGLE = 3.1251 DIHED = 3.2468 1-4 NB = 1.1372 1-4 EEL = -20.8910 VDWAALS = 939.7782 EELEC = -5272.5439 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 559 TIME(PS) = 0.559 TEMP(K) = 244.83 PRESS = 0.0 Etot = -2695.2548 EKtot = 902.7563 EPtot = -3598.0111 BOND = 617.2073 ANGLE = 2.7952 DIHED = 3.3075 1-4 NB = 1.1896 1-4 EEL = -21.1113 VDWAALS = 940.4938 EELEC = -5141.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 560 TIME(PS) = 0.560 TEMP(K) = 234.92 PRESS = 0.0 Etot = -2728.8987 EKtot = 866.1970 EPtot = -3595.0957 BOND = 677.0931 ANGLE = 2.6854 DIHED = 3.3603 1-4 NB = 1.2559 1-4 EEL = -21.2722 VDWAALS = 941.0803 EELEC = -5199.2985 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 561 TIME(PS) = 0.561 TEMP(K) = 238.29 PRESS = 0.0 Etot = -2666.3263 EKtot = 878.6217 EPtot = -3544.9480 BOND = 666.1720 ANGLE = 2.8324 DIHED = 3.4064 1-4 NB = 1.3354 1-4 EEL = -21.3641 VDWAALS = 941.5573 EELEC = -5138.8874 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 562 TIME(PS) = 0.562 TEMP(K) = 242.67 PRESS = 0.0 Etot = -2555.7582 EKtot = 894.7817 EPtot = -3450.5400 BOND = 653.3442 ANGLE = 3.2590 DIHED = 3.4358 1-4 NB = 1.4221 1-4 EEL = -21.4019 VDWAALS = 941.9993 EELEC = -5032.5986 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 563 TIME(PS) = 0.563 TEMP(K) = 240.24 PRESS = 0.0 Etot = -2668.3103 EKtot = 885.8298 EPtot = -3554.1400 BOND = 674.8477 ANGLE = 3.8089 DIHED = 3.4491 1-4 NB = 1.4990 1-4 EEL = -21.3807 VDWAALS = 942.3548 EELEC = -5158.7189 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 564 TIME(PS) = 0.564 TEMP(K) = 245.76 PRESS = 0.0 Etot = -2718.4037 EKtot = 906.1694 EPtot = -3624.5731 BOND = 645.0001 ANGLE = 4.3554 DIHED = 3.4425 1-4 NB = 1.5528 1-4 EEL = -21.3208 VDWAALS = 942.6391 EELEC = -5200.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 565 TIME(PS) = 0.565 TEMP(K) = 238.96 PRESS = 0.0 Etot = -2723.4517 EKtot = 881.0901 EPtot = -3604.5418 BOND = 677.0453 ANGLE = 4.8195 DIHED = 3.4245 1-4 NB = 1.5744 1-4 EEL = -21.2404 VDWAALS = 942.5415 EELEC = -5212.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 566 TIME(PS) = 0.566 TEMP(K) = 238.29 PRESS = 0.0 Etot = -2706.3691 EKtot = 878.6225 EPtot = -3584.9917 BOND = 676.0022 ANGLE = 5.0819 DIHED = 3.4063 1-4 NB = 1.5574 1-4 EEL = -21.1493 VDWAALS = 942.1983 EELEC = -5192.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 567 TIME(PS) = 0.567 TEMP(K) = 245.17 PRESS = 0.0 Etot = -2868.5485 EKtot = 903.9899 EPtot = -3772.5384 BOND = 635.3970 ANGLE = 5.1465 DIHED = 3.3912 1-4 NB = 1.5130 1-4 EEL = -21.0536 VDWAALS = 941.7000 EELEC = -5338.6325 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 568 TIME(PS) = 0.568 TEMP(K) = 239.24 PRESS = 0.0 Etot = -3052.6219 EKtot = 882.1393 EPtot = -3934.7611 BOND = 670.2650 ANGLE = 4.9743 DIHED = 3.3740 1-4 NB = 1.4511 1-4 EEL = -20.9048 VDWAALS = 940.9460 EELEC = -5534.8667 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 569 TIME(PS) = 0.569 TEMP(K) = 242.26 PRESS = 0.0 Etot = -2964.6987 EKtot = 893.2845 EPtot = -3857.9831 BOND = 660.7566 ANGLE = 4.6328 DIHED = 3.3550 1-4 NB = 1.3891 1-4 EEL = -20.7081 VDWAALS = 940.1374 EELEC = -5447.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 570 TIME(PS) = 0.570 TEMP(K) = 245.13 PRESS = 0.0 Etot = -2993.1701 EKtot = 903.8494 EPtot = -3897.0195 BOND = 649.9180 ANGLE = 4.1470 DIHED = 3.3389 1-4 NB = 1.3333 1-4 EEL = -20.4328 VDWAALS = 939.5070 EELEC = -5474.8309 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 571 TIME(PS) = 0.571 TEMP(K) = 244.23 PRESS = 0.0 Etot = -2997.4986 EKtot = 900.5340 EPtot = -3898.0325 BOND = 653.4395 ANGLE = 3.6807 DIHED = 3.3285 1-4 NB = 1.2858 1-4 EEL = -20.0844 VDWAALS = 939.0521 EELEC = -5478.7347 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 572 TIME(PS) = 0.572 TEMP(K) = 252.06 PRESS = 0.0 Etot = -3083.8881 EKtot = 929.4095 EPtot = -4013.2976 BOND = 605.0105 ANGLE = 3.3315 DIHED = 3.3145 1-4 NB = 1.2518 1-4 EEL = -19.6908 VDWAALS = 938.6126 EELEC = -5545.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 573 TIME(PS) = 0.573 TEMP(K) = 244.79 PRESS = 0.0 Etot = -3082.6708 EKtot = 902.5989 EPtot = -3985.2697 BOND = 640.1292 ANGLE = 3.1640 DIHED = 3.2970 1-4 NB = 1.2231 1-4 EEL = -19.2813 VDWAALS = 937.8784 EELEC = -5551.6803 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 574 TIME(PS) = 0.574 TEMP(K) = 240.83 PRESS = 0.0 Etot = -3060.7401 EKtot = 887.9912 EPtot = -3948.7313 BOND = 663.8008 ANGLE = 3.2053 DIHED = 3.2744 1-4 NB = 1.1960 1-4 EEL = -18.9014 VDWAALS = 936.6311 EELEC = -5537.9375 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 575 TIME(PS) = 0.575 TEMP(K) = 245.94 PRESS = 0.0 Etot = -2989.9908 EKtot = 906.8284 EPtot = -3896.8192 BOND = 644.0843 ANGLE = 3.3612 DIHED = 3.2470 1-4 NB = 1.1685 1-4 EEL = -18.5630 VDWAALS = 934.9617 EELEC = -5465.0788 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 576 TIME(PS) = 0.576 TEMP(K) = 242.20 PRESS = 0.0 Etot = -2908.6953 EKtot = 893.0589 EPtot = -3801.7542 BOND = 671.1805 ANGLE = 3.5406 DIHED = 3.2048 1-4 NB = 1.1345 1-4 EEL = -18.2545 VDWAALS = 933.1310 EELEC = -5395.6910 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 577 TIME(PS) = 0.577 TEMP(K) = 247.50 PRESS = 0.0 Etot = -2954.0275 EKtot = 912.5889 EPtot = -3866.6164 BOND = 645.2595 ANGLE = 3.5922 DIHED = 3.1529 1-4 NB = 1.0953 1-4 EEL = -17.9799 VDWAALS = 931.2550 EELEC = -5432.9916 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 578 TIME(PS) = 0.578 TEMP(K) = 245.96 PRESS = 0.0 Etot = -3186.1638 EKtot = 906.9299 EPtot = -4093.0937 BOND = 654.3018 ANGLE = 3.4838 DIHED = 3.1036 1-4 NB = 1.0540 1-4 EEL = -17.7315 VDWAALS = 929.3754 EELEC = -5666.6809 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 579 TIME(PS) = 0.579 TEMP(K) = 241.76 PRESS = 0.0 Etot = -3035.1156 EKtot = 891.4426 EPtot = -3926.5582 BOND = 680.1338 ANGLE = 3.2417 DIHED = 3.0481 1-4 NB = 1.0191 1-4 EEL = -17.4973 VDWAALS = 927.4567 EELEC = -5523.9603 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 580 TIME(PS) = 0.580 TEMP(K) = 248.51 PRESS = 0.0 Etot = -2999.0687 EKtot = 916.3327 EPtot = -3915.4013 BOND = 643.9702 ANGLE = 2.9324 DIHED = 2.9863 1-4 NB = 0.9917 1-4 EEL = -17.2738 VDWAALS = 925.4640 EELEC = -5474.4720 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 581 TIME(PS) = 0.581 TEMP(K) = 242.95 PRESS = 0.0 Etot = -2742.1961 EKtot = 895.8258 EPtot = -3638.0219 BOND = 666.0385 ANGLE = 2.6962 DIHED = 2.9260 1-4 NB = 0.9740 1-4 EEL = -17.0920 VDWAALS = 923.6296 EELEC = -5217.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 582 TIME(PS) = 0.582 TEMP(K) = 239.39 PRESS = 0.0 Etot = -2842.0077 EKtot = 882.6936 EPtot = -3724.7013 BOND = 671.8753 ANGLE = 2.6216 DIHED = 2.8744 1-4 NB = 0.9666 1-4 EEL = -16.9578 VDWAALS = 921.8590 EELEC = -5307.9403 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 583 TIME(PS) = 0.583 TEMP(K) = 241.62 PRESS = 0.0 Etot = -2862.5776 EKtot = 890.9069 EPtot = -3753.4845 BOND = 648.0578 ANGLE = 2.7316 DIHED = 2.8304 1-4 NB = 0.9695 1-4 EEL = -16.9137 VDWAALS = 920.0930 EELEC = -5311.2532 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 584 TIME(PS) = 0.584 TEMP(K) = 239.27 PRESS = 0.0 Etot = -2791.5823 EKtot = 882.2286 EPtot = -3673.8108 BOND = 660.2661 ANGLE = 2.9938 DIHED = 2.7936 1-4 NB = 0.9770 1-4 EEL = -16.9643 VDWAALS = 918.2559 EELEC = -5242.1329 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 585 TIME(PS) = 0.585 TEMP(K) = 247.07 PRESS = 0.0 Etot = -2685.8214 EKtot = 911.0220 EPtot = -3596.8433 BOND = 626.7835 ANGLE = 3.3999 DIHED = 2.7687 1-4 NB = 0.9837 1-4 EEL = -17.1052 VDWAALS = 916.3286 EELEC = -5130.0025 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 586 TIME(PS) = 0.586 TEMP(K) = 247.06 PRESS = 0.0 Etot = -2551.6331 EKtot = 910.9602 EPtot = -3462.5933 BOND = 633.6455 ANGLE = 3.8602 DIHED = 2.7637 1-4 NB = 0.9915 1-4 EEL = -17.3384 VDWAALS = 914.5594 EELEC = -5001.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 587 TIME(PS) = 0.587 TEMP(K) = 241.58 PRESS = 0.0 Etot = -2438.5993 EKtot = 890.7506 EPtot = -3329.3499 BOND = 666.5817 ANGLE = 4.2943 DIHED = 2.7810 1-4 NB = 0.9966 1-4 EEL = -17.6164 VDWAALS = 912.8804 EELEC = -4899.2674 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 588 TIME(PS) = 0.588 TEMP(K) = 246.54 PRESS = 0.0 Etot = -2341.6251 EKtot = 909.0658 EPtot = -3250.6909 BOND = 642.0245 ANGLE = 4.6191 DIHED = 2.8242 1-4 NB = 1.0001 1-4 EEL = -17.9081 VDWAALS = 911.3130 EELEC = -4794.5636 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 589 TIME(PS) = 0.589 TEMP(K) = 243.72 PRESS = 0.0 Etot = -2468.0338 EKtot = 898.6536 EPtot = -3366.6875 BOND = 656.7532 ANGLE = 4.7911 DIHED = 2.8936 1-4 NB = 1.0055 1-4 EEL = -18.1996 VDWAALS = 909.6313 EELEC = -4923.5625 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 590 TIME(PS) = 0.590 TEMP(K) = 243.38 PRESS = 0.0 Etot = -2393.3008 EKtot = 897.3932 EPtot = -3290.6940 BOND = 656.9686 ANGLE = 4.8413 DIHED = 2.9927 1-4 NB = 1.0168 1-4 EEL = -18.4581 VDWAALS = 907.9986 EELEC = -4846.0538 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 591 TIME(PS) = 0.591 TEMP(K) = 243.53 PRESS = 0.0 Etot = -2274.0790 EKtot = 897.9687 EPtot = -3172.0477 BOND = 654.7210 ANGLE = 4.7635 DIHED = 3.1090 1-4 NB = 1.0424 1-4 EEL = -18.7082 VDWAALS = 906.3946 EELEC = -4723.3700 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 592 TIME(PS) = 0.592 TEMP(K) = 238.89 PRESS = 0.0 Etot = -2306.2417 EKtot = 880.8361 EPtot = -3187.0778 BOND = 680.7764 ANGLE = 4.5083 DIHED = 3.2386 1-4 NB = 1.0829 1-4 EEL = -18.9538 VDWAALS = 904.8846 EELEC = -4762.6149 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 593 TIME(PS) = 0.593 TEMP(K) = 247.50 PRESS = 0.0 Etot = -2492.8927 EKtot = 912.6084 EPtot = -3405.5012 BOND = 638.6729 ANGLE = 4.1336 DIHED = 3.3784 1-4 NB = 1.1462 1-4 EEL = -19.1965 VDWAALS = 903.4784 EELEC = -4937.1142 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 594 TIME(PS) = 0.594 TEMP(K) = 249.08 PRESS = 0.0 Etot = -2614.6331 EKtot = 918.4261 EPtot = -3533.0592 BOND = 633.4508 ANGLE = 3.6833 DIHED = 3.5131 1-4 NB = 1.2356 1-4 EEL = -19.4693 VDWAALS = 902.1367 EELEC = -5057.6093 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 595 TIME(PS) = 0.595 TEMP(K) = 243.39 PRESS = 0.0 Etot = -2785.3051 EKtot = 897.4391 EPtot = -3682.7442 BOND = 664.9802 ANGLE = 3.2087 DIHED = 3.6399 1-4 NB = 1.3444 1-4 EEL = -19.7894 VDWAALS = 900.8690 EELEC = -5236.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 596 TIME(PS) = 0.596 TEMP(K) = 245.30 PRESS = 0.0 Etot = -2742.0085 EKtot = 904.4658 EPtot = -3646.4743 BOND = 655.0770 ANGLE = 2.7890 DIHED = 3.7549 1-4 NB = 1.4697 1-4 EEL = -20.1427 VDWAALS = 899.5042 EELEC = -5188.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 597 TIME(PS) = 0.597 TEMP(K) = 241.04 PRESS = 0.0 Etot = -2652.8034 EKtot = 888.7869 EPtot = -3541.5903 BOND = 678.7113 ANGLE = 2.4730 DIHED = 3.8571 1-4 NB = 1.5975 1-4 EEL = -20.4892 VDWAALS = 898.3583 EELEC = -5106.0983 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 598 TIME(PS) = 0.598 TEMP(K) = 244.53 PRESS = 0.0 Etot = -2695.2935 EKtot = 901.6553 EPtot = -3596.9488 BOND = 657.0843 ANGLE = 2.2918 DIHED = 3.9276 1-4 NB = 1.7103 1-4 EEL = -20.7776 VDWAALS = 897.4531 EELEC = -5138.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 599 TIME(PS) = 0.599 TEMP(K) = 248.62 PRESS = 0.0 Etot = -2651.1517 EKtot = 916.7362 EPtot = -3567.8880 BOND = 627.4456 ANGLE = 2.2015 DIHED = 3.9632 1-4 NB = 1.7973 1-4 EEL = -20.9707 VDWAALS = 896.7760 EELEC = -5079.1008 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 240.81 PRESS = 0.0 Etot = -2778.0647 EKtot = 887.9348 EPtot = -3665.9996 BOND = 660.3131 ANGLE = 2.1991 DIHED = 3.9472 1-4 NB = 1.8607 1-4 EEL = -21.0555 VDWAALS = 896.2013 EELEC = -5209.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 601 TIME(PS) = 0.601 TEMP(K) = 245.77 PRESS = 0.0 Etot = -2691.3054 EKtot = 906.2205 EPtot = -3597.5259 BOND = 630.6203 ANGLE = 2.2136 DIHED = 3.8863 1-4 NB = 1.8939 1-4 EEL = -21.0322 VDWAALS = 895.5997 EELEC = -5110.7075 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 602 TIME(PS) = 0.602 TEMP(K) = 246.91 PRESS = 0.0 Etot = -2512.3624 EKtot = 910.4018 EPtot = -3422.7642 BOND = 626.5599 ANGLE = 2.2073 DIHED = 3.7881 1-4 NB = 1.9091 1-4 EEL = -20.9171 VDWAALS = 895.0051 EELEC = -4931.3166 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 603 TIME(PS) = 0.603 TEMP(K) = 244.08 PRESS = 0.0 Etot = -2647.9487 EKtot = 899.9794 EPtot = -3547.9281 BOND = 643.9162 ANGLE = 2.1921 DIHED = 3.6472 1-4 NB = 1.9212 1-4 EEL = -20.7600 VDWAALS = 894.4448 EELEC = -5073.2895 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 604 TIME(PS) = 0.604 TEMP(K) = 246.70 PRESS = 0.0 Etot = -2505.4958 EKtot = 909.6398 EPtot = -3415.1356 BOND = 629.0870 ANGLE = 2.1443 DIHED = 3.4913 1-4 NB = 1.9356 1-4 EEL = -20.6002 VDWAALS = 893.9023 EELEC = -4925.0959 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 605 TIME(PS) = 0.605 TEMP(K) = 239.80 PRESS = 0.0 Etot = -2423.9077 EKtot = 884.2156 EPtot = -3308.1233 BOND = 671.2282 ANGLE = 2.0857 DIHED = 3.3239 1-4 NB = 1.9446 1-4 EEL = -20.4522 VDWAALS = 893.4463 EELEC = -4859.6997 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 606 TIME(PS) = 0.606 TEMP(K) = 243.88 PRESS = 0.0 Etot = -2345.5348 EKtot = 899.2436 EPtot = -3244.7784 BOND = 663.5977 ANGLE = 2.0263 DIHED = 3.1610 1-4 NB = 1.9412 1-4 EEL = -20.3039 VDWAALS = 893.0674 EELEC = -4788.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 607 TIME(PS) = 0.607 TEMP(K) = 251.42 PRESS = 0.0 Etot = -2530.4791 EKtot = 927.0613 EPtot = -3457.5404 BOND = 637.5673 ANGLE = 2.0448 DIHED = 3.0164 1-4 NB = 1.9220 1-4 EEL = -20.1449 VDWAALS = 892.7511 EELEC = -4974.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 608 TIME(PS) = 0.608 TEMP(K) = 247.69 PRESS = 0.0 Etot = -2511.4402 EKtot = 913.2893 EPtot = -3424.7295 BOND = 665.6705 ANGLE = 2.1906 DIHED = 2.9020 1-4 NB = 1.8737 1-4 EEL = -19.9588 VDWAALS = 892.6155 EELEC = -4970.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 609 TIME(PS) = 0.609 TEMP(K) = 251.27 PRESS = 0.0 Etot = -2476.5162 EKtot = 926.5010 EPtot = -3403.0172 BOND = 647.7531 ANGLE = 2.4601 DIHED = 2.8254 1-4 NB = 1.7980 1-4 EEL = -19.7059 VDWAALS = 892.6343 EELEC = -4930.7821 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 610 TIME(PS) = 0.610 TEMP(K) = 250.28 PRESS = 0.0 Etot = -2353.9322 EKtot = 922.8237 EPtot = -3276.7558 BOND = 656.7075 ANGLE = 2.8040 DIHED = 2.7936 1-4 NB = 1.7023 1-4 EEL = -19.3924 VDWAALS = 892.6871 EELEC = -4814.0579 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 611 TIME(PS) = 0.611 TEMP(K) = 249.64 PRESS = 0.0 Etot = -2453.5065 EKtot = 920.4755 EPtot = -3373.9820 BOND = 666.5447 ANGLE = 3.1740 DIHED = 2.8085 1-4 NB = 1.5947 1-4 EEL = -19.0596 VDWAALS = 892.7409 EELEC = -4921.7851 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 612 TIME(PS) = 0.612 TEMP(K) = 255.25 PRESS = 0.0 Etot = -2453.3023 EKtot = 941.1582 EPtot = -3394.4605 BOND = 641.0229 ANGLE = 3.4977 DIHED = 2.8679 1-4 NB = 1.4855 1-4 EEL = -18.7381 VDWAALS = 892.9634 EELEC = -4917.5599 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 613 TIME(PS) = 0.613 TEMP(K) = 249.61 PRESS = 0.0 Etot = -2383.3891 EKtot = 920.3765 EPtot = -3303.7656 BOND = 672.8610 ANGLE = 3.7223 DIHED = 2.9684 1-4 NB = 1.3841 1-4 EEL = -18.4589 VDWAALS = 893.3072 EELEC = -4859.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 614 TIME(PS) = 0.614 TEMP(K) = 251.35 PRESS = 0.0 Etot = -2234.3066 EKtot = 926.7974 EPtot = -3161.1040 BOND = 664.2385 ANGLE = 3.7885 DIHED = 3.1037 1-4 NB = 1.2936 1-4 EEL = -18.2673 VDWAALS = 893.9305 EELEC = -4709.1915 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 615 TIME(PS) = 0.615 TEMP(K) = 256.63 PRESS = 0.0 Etot = -2281.7962 EKtot = 946.2463 EPtot = -3228.0425 BOND = 637.1025 ANGLE = 3.6829 DIHED = 3.2568 1-4 NB = 1.2179 1-4 EEL = -18.1770 VDWAALS = 894.8365 EELEC = -4749.9621 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 616 TIME(PS) = 0.616 TEMP(K) = 254.48 PRESS = 0.0 Etot = -2234.1786 EKtot = 938.3444 EPtot = -3172.5230 BOND = 647.7888 ANGLE = 3.4374 DIHED = 3.4113 1-4 NB = 1.1559 1-4 EEL = -18.1642 VDWAALS = 895.8954 EELEC = -4706.0476 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 617 TIME(PS) = 0.617 TEMP(K) = 256.44 PRESS = 0.0 Etot = -2435.0065 EKtot = 945.5610 EPtot = -3380.5675 BOND = 630.3372 ANGLE = 3.0992 DIHED = 3.5569 1-4 NB = 1.1043 1-4 EEL = -18.2348 VDWAALS = 897.1194 EELEC = -4897.5497 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 618 TIME(PS) = 0.618 TEMP(K) = 251.01 PRESS = 0.0 Etot = -2234.5158 EKtot = 925.5328 EPtot = -3160.0486 BOND = 649.4276 ANGLE = 2.7532 DIHED = 3.6856 1-4 NB = 1.0522 1-4 EEL = -18.3621 VDWAALS = 898.2281 EELEC = -4696.8332 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 619 TIME(PS) = 0.619 TEMP(K) = 247.95 PRESS = 0.0 Etot = -2523.1816 EKtot = 914.2558 EPtot = -3437.4375 BOND = 660.6074 ANGLE = 2.4641 DIHED = 3.7823 1-4 NB = 0.9968 1-4 EEL = -18.5124 VDWAALS = 899.1492 EELEC = -4985.9248 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 620 TIME(PS) = 0.620 TEMP(K) = 253.45 PRESS = 0.0 Etot = -2497.2461 EKtot = 934.5251 EPtot = -3431.7712 BOND = 631.9613 ANGLE = 2.2787 DIHED = 3.8355 1-4 NB = 0.9350 1-4 EEL = -18.6700 VDWAALS = 899.8352 EELEC = -4951.9470 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 621 TIME(PS) = 0.621 TEMP(K) = 249.37 PRESS = 0.0 Etot = -2592.1564 EKtot = 919.4681 EPtot = -3511.6245 BOND = 656.2887 ANGLE = 2.2295 DIHED = 3.8426 1-4 NB = 0.8722 1-4 EEL = -18.8388 VDWAALS = 900.4135 EELEC = -5056.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 622 TIME(PS) = 0.622 TEMP(K) = 249.09 PRESS = 0.0 Etot = -2541.6195 EKtot = 918.4568 EPtot = -3460.0763 BOND = 659.3193 ANGLE = 2.3553 DIHED = 3.8222 1-4 NB = 0.8095 1-4 EEL = -19.0087 VDWAALS = 901.1095 EELEC = -5008.4834 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 623 TIME(PS) = 0.623 TEMP(K) = 249.73 PRESS = 0.0 Etot = -2517.3212 EKtot = 920.8228 EPtot = -3438.1440 BOND = 655.2007 ANGLE = 2.6900 DIHED = 3.7838 1-4 NB = 0.7559 1-4 EEL = -19.1765 VDWAALS = 902.0132 EELEC = -4983.4111 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 624 TIME(PS) = 0.624 TEMP(K) = 246.04 PRESS = 0.0 Etot = -2380.5588 EKtot = 907.2227 EPtot = -3287.7815 BOND = 670.9625 ANGLE = 3.1949 DIHED = 3.7317 1-4 NB = 0.7183 1-4 EEL = -19.3594 VDWAALS = 903.1194 EELEC = -4850.1490 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 625 TIME(PS) = 0.625 TEMP(K) = 249.53 PRESS = 0.0 Etot = -2427.6768 EKtot = 920.0637 EPtot = -3347.7405 BOND = 643.4917 ANGLE = 3.7754 DIHED = 3.6657 1-4 NB = 0.6940 1-4 EEL = -19.5519 VDWAALS = 904.4685 EELEC = -4884.2839 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 626 TIME(PS) = 0.626 TEMP(K) = 244.20 PRESS = 0.0 Etot = -2400.5577 EKtot = 900.4052 EPtot = -3300.9629 BOND = 659.1839 ANGLE = 4.3383 DIHED = 3.5970 1-4 NB = 0.6872 1-4 EEL = -19.7664 VDWAALS = 905.7282 EELEC = -4854.7312 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 627 TIME(PS) = 0.627 TEMP(K) = 239.72 PRESS = 0.0 Etot = -2238.3832 EKtot = 883.8975 EPtot = -3122.2807 BOND = 672.5895 ANGLE = 4.7564 DIHED = 3.5309 1-4 NB = 0.6970 1-4 EEL = -19.9654 VDWAALS = 906.7289 EELEC = -4690.6178 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 628 TIME(PS) = 0.628 TEMP(K) = 245.02 PRESS = 0.0 Etot = -2257.2399 EKtot = 903.4620 EPtot = -3160.7019 BOND = 640.2060 ANGLE = 4.9771 DIHED = 3.4659 1-4 NB = 0.7166 1-4 EEL = -20.1332 VDWAALS = 907.3384 EELEC = -4697.2728 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 629 TIME(PS) = 0.629 TEMP(K) = 243.85 PRESS = 0.0 Etot = -2385.1016 EKtot = 899.1347 EPtot = -3284.2363 BOND = 646.0589 ANGLE = 5.0215 DIHED = 3.4079 1-4 NB = 0.7408 1-4 EEL = -20.2748 VDWAALS = 907.3814 EELEC = -4826.5721 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 630 TIME(PS) = 0.630 TEMP(K) = 246.09 PRESS = 0.0 Etot = -2411.1871 EKtot = 907.4042 EPtot = -3318.5913 BOND = 633.5126 ANGLE = 4.9710 DIHED = 3.3615 1-4 NB = 0.7634 1-4 EEL = -20.3876 VDWAALS = 906.9414 EELEC = -4847.7536 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 631 TIME(PS) = 0.631 TEMP(K) = 245.90 PRESS = 0.0 Etot = -2359.7904 EKtot = 906.6955 EPtot = -3266.4859 BOND = 637.6033 ANGLE = 4.9479 DIHED = 3.3264 1-4 NB = 0.7902 1-4 EEL = -20.4673 VDWAALS = 906.2779 EELEC = -4798.9643 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 632 TIME(PS) = 0.632 TEMP(K) = 241.14 PRESS = 0.0 Etot = -2363.6876 EKtot = 889.1569 EPtot = -3252.8445 BOND = 673.0209 ANGLE = 5.0062 DIHED = 3.3005 1-4 NB = 0.8090 1-4 EEL = -20.5162 VDWAALS = 905.6610 EELEC = -4820.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 633 TIME(PS) = 0.633 TEMP(K) = 247.18 PRESS = 0.0 Etot = -2322.0808 EKtot = 911.3932 EPtot = -3233.4740 BOND = 648.7355 ANGLE = 5.0750 DIHED = 3.2921 1-4 NB = 0.8310 1-4 EEL = -20.5394 VDWAALS = 905.1517 EELEC = -4776.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 634 TIME(PS) = 0.634 TEMP(K) = 245.70 PRESS = 0.0 Etot = -2167.6479 EKtot = 905.9550 EPtot = -3073.6029 BOND = 655.8345 ANGLE = 5.0447 DIHED = 3.3025 1-4 NB = 0.8593 1-4 EEL = -20.5485 VDWAALS = 904.7277 EELEC = -4622.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 635 TIME(PS) = 0.635 TEMP(K) = 242.12 PRESS = 0.0 Etot = -2157.6824 EKtot = 892.7392 EPtot = -3050.4216 BOND = 669.4733 ANGLE = 4.8281 DIHED = 3.3249 1-4 NB = 0.9015 1-4 EEL = -20.5787 VDWAALS = 904.3739 EELEC = -4612.7447 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 636 TIME(PS) = 0.636 TEMP(K) = 245.23 PRESS = 0.0 Etot = -2242.9500 EKtot = 904.2136 EPtot = -3147.1636 BOND = 648.5568 ANGLE = 4.4245 DIHED = 3.3590 1-4 NB = 0.9509 1-4 EEL = -20.6075 VDWAALS = 904.0749 EELEC = -4687.9222 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 637 TIME(PS) = 0.637 TEMP(K) = 242.69 PRESS = 0.0 Etot = -2371.3204 EKtot = 894.8453 EPtot = -3266.1657 BOND = 666.2916 ANGLE = 3.8963 DIHED = 3.4018 1-4 NB = 1.0057 1-4 EEL = -20.6279 VDWAALS = 903.8085 EELEC = -4823.9418 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 638 TIME(PS) = 0.638 TEMP(K) = 247.18 PRESS = 0.0 Etot = -2271.5215 EKtot = 911.4117 EPtot = -3182.9332 BOND = 649.6606 ANGLE = 3.4173 DIHED = 3.4510 1-4 NB = 1.0634 1-4 EEL = -20.6124 VDWAALS = 903.6357 EELEC = -4723.5489 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 639 TIME(PS) = 0.639 TEMP(K) = 248.76 PRESS = 0.0 Etot = -2140.7020 EKtot = 917.2217 EPtot = -3057.9237 BOND = 644.1349 ANGLE = 3.1677 DIHED = 3.5016 1-4 NB = 1.1120 1-4 EEL = -20.5771 VDWAALS = 903.5258 EELEC = -4592.7886 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 640 TIME(PS) = 0.640 TEMP(K) = 242.84 PRESS = 0.0 Etot = -1992.0908 EKtot = 895.4013 EPtot = -2887.4921 BOND = 673.9539 ANGLE = 3.2158 DIHED = 3.5491 1-4 NB = 1.1503 1-4 EEL = -20.5210 VDWAALS = 903.4304 EELEC = -4452.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 641 TIME(PS) = 0.641 TEMP(K) = 246.52 PRESS = 0.0 Etot = -2035.0529 EKtot = 908.9725 EPtot = -2944.0254 BOND = 649.2683 ANGLE = 3.5066 DIHED = 3.5937 1-4 NB = 1.1676 1-4 EEL = -20.4636 VDWAALS = 903.4751 EELEC = -4484.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 642 TIME(PS) = 0.642 TEMP(K) = 245.01 PRESS = 0.0 Etot = -2081.9374 EKtot = 903.4118 EPtot = -2985.3492 BOND = 650.7666 ANGLE = 3.9688 DIHED = 3.6368 1-4 NB = 1.1619 1-4 EEL = -20.4261 VDWAALS = 903.6938 EELEC = -4528.1510 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 643 TIME(PS) = 0.643 TEMP(K) = 243.71 PRESS = 0.0 Etot = -2078.2291 EKtot = 898.6336 EPtot = -2976.8627 BOND = 651.4602 ANGLE = 4.4255 DIHED = 3.6724 1-4 NB = 1.1393 1-4 EEL = -20.4230 VDWAALS = 904.0575 EELEC = -4521.1946 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 644 TIME(PS) = 0.644 TEMP(K) = 246.29 PRESS = 0.0 Etot = -2102.4474 EKtot = 908.1308 EPtot = -3010.5783 BOND = 630.2415 ANGLE = 4.8017 DIHED = 3.7037 1-4 NB = 1.1056 1-4 EEL = -20.4450 VDWAALS = 904.3284 EELEC = -4534.3142 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 645 TIME(PS) = 0.645 TEMP(K) = 239.97 PRESS = 0.0 Etot = -2219.9450 EKtot = 884.8222 EPtot = -3104.7672 BOND = 654.2382 ANGLE = 5.0648 DIHED = 3.7383 1-4 NB = 1.0580 1-4 EEL = -20.4777 VDWAALS = 904.3440 EELEC = -4652.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 646 TIME(PS) = 0.646 TEMP(K) = 243.31 PRESS = 0.0 Etot = -2251.7423 EKtot = 897.1286 EPtot = -3148.8709 BOND = 631.1760 ANGLE = 5.2951 DIHED = 3.7804 1-4 NB = 1.0062 1-4 EEL = -20.5179 VDWAALS = 904.0242 EELEC = -4673.6349 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 647 TIME(PS) = 0.647 TEMP(K) = 245.84 PRESS = 0.0 Etot = -2358.3749 EKtot = 906.4557 EPtot = -3264.8306 BOND = 621.9071 ANGLE = 5.4977 DIHED = 3.8312 1-4 NB = 0.9587 1-4 EEL = -20.5660 VDWAALS = 903.3748 EELEC = -4779.8340 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 648 TIME(PS) = 0.648 TEMP(K) = 241.45 PRESS = 0.0 Etot = -2313.9007 EKtot = 890.2862 EPtot = -3204.1870 BOND = 656.4233 ANGLE = 5.6932 DIHED = 3.8890 1-4 NB = 0.9122 1-4 EEL = -20.5902 VDWAALS = 902.4140 EELEC = -4752.9286 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 649 TIME(PS) = 0.649 TEMP(K) = 244.49 PRESS = 0.0 Etot = -2270.8271 EKtot = 901.4854 EPtot = -3172.3126 BOND = 653.3707 ANGLE = 5.8399 DIHED = 3.9497 1-4 NB = 0.8697 1-4 EEL = -20.5980 VDWAALS = 901.4779 EELEC = -4717.2225 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 650 TIME(PS) = 0.650 TEMP(K) = 241.62 PRESS = 0.0 Etot = -2434.7167 EKtot = 890.8987 EPtot = -3325.6154 BOND = 675.7699 ANGLE = 5.9221 DIHED = 4.0100 1-4 NB = 0.8251 1-4 EEL = -20.5804 VDWAALS = 900.5746 EELEC = -4892.1368 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 651 TIME(PS) = 0.651 TEMP(K) = 242.21 PRESS = 0.0 Etot = -2282.6133 EKtot = 893.0887 EPtot = -3175.7020 BOND = 673.1897 ANGLE = 5.9632 DIHED = 4.0617 1-4 NB = 0.7804 1-4 EEL = -20.5450 VDWAALS = 899.8578 EELEC = -4739.0098 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 652 TIME(PS) = 0.652 TEMP(K) = 247.19 PRESS = 0.0 Etot = -2267.5075 EKtot = 911.4468 EPtot = -3178.9543 BOND = 643.8037 ANGLE = 5.8749 DIHED = 4.1046 1-4 NB = 0.7419 1-4 EEL = -20.5352 VDWAALS = 899.2783 EELEC = -4712.2225 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 653 TIME(PS) = 0.653 TEMP(K) = 242.83 PRESS = 0.0 Etot = -2243.4273 EKtot = 895.3593 EPtot = -3138.7867 BOND = 667.9553 ANGLE = 5.6871 DIHED = 4.1369 1-4 NB = 0.7065 1-4 EEL = -20.5663 VDWAALS = 898.9261 EELEC = -4695.6323 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 654 TIME(PS) = 0.654 TEMP(K) = 246.29 PRESS = 0.0 Etot = -2156.0515 EKtot = 908.1414 EPtot = -3064.1929 BOND = 654.0530 ANGLE = 5.4064 DIHED = 4.1583 1-4 NB = 0.6712 1-4 EEL = -20.6199 VDWAALS = 898.5315 EELEC = -4606.3936 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 655 TIME(PS) = 0.655 TEMP(K) = 248.34 PRESS = 0.0 Etot = -1983.2294 EKtot = 915.6886 EPtot = -2898.9179 BOND = 644.2127 ANGLE = 5.0867 DIHED = 4.1724 1-4 NB = 0.6383 1-4 EEL = -20.7089 VDWAALS = 897.9591 EELEC = -4430.2783 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 656 TIME(PS) = 0.656 TEMP(K) = 245.93 PRESS = 0.0 Etot = -1993.3874 EKtot = 906.8037 EPtot = -2900.1912 BOND = 656.0417 ANGLE = 4.7727 DIHED = 4.1747 1-4 NB = 0.6086 1-4 EEL = -20.8000 VDWAALS = 897.2663 EELEC = -4442.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 657 TIME(PS) = 0.657 TEMP(K) = 249.44 PRESS = 0.0 Etot = -2097.2487 EKtot = 919.7469 EPtot = -3016.9956 BOND = 638.0482 ANGLE = 4.5143 DIHED = 4.1750 1-4 NB = 0.5867 1-4 EEL = -20.8693 VDWAALS = 896.3417 EELEC = -4539.7922 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 658 TIME(PS) = 0.658 TEMP(K) = 245.56 PRESS = 0.0 Etot = -2200.9132 EKtot = 905.4338 EPtot = -3106.3470 BOND = 664.0812 ANGLE = 4.3497 DIHED = 4.1621 1-4 NB = 0.5792 1-4 EEL = -20.8999 VDWAALS = 895.1956 EELEC = -4653.8149 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 659 TIME(PS) = 0.659 TEMP(K) = 247.50 PRESS = 0.0 Etot = -2177.4373 EKtot = 912.5997 EPtot = -3090.0370 BOND = 665.0425 ANGLE = 4.2086 DIHED = 4.1352 1-4 NB = 0.5925 1-4 EEL = -20.8776 VDWAALS = 893.9659 EELEC = -4637.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 660 TIME(PS) = 0.660 TEMP(K) = 253.82 PRESS = 0.0 Etot = -1985.6038 EKtot = 935.8804 EPtot = -2921.4842 BOND = 641.5596 ANGLE = 4.1002 DIHED = 4.0987 1-4 NB = 0.6282 1-4 EEL = -20.8069 VDWAALS = 892.9597 EELEC = -4444.0239 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 661 TIME(PS) = 0.661 TEMP(K) = 249.27 PRESS = 0.0 Etot = -1878.6897 EKtot = 919.1016 EPtot = -2797.7913 BOND = 664.2023 ANGLE = 4.0755 DIHED = 4.0412 1-4 NB = 0.6927 1-4 EEL = -20.7070 VDWAALS = 892.2593 EELEC = -4342.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 662 TIME(PS) = 0.662 TEMP(K) = 250.17 PRESS = 0.0 Etot = -1881.3595 EKtot = 922.4243 EPtot = -2803.7838 BOND = 647.6211 ANGLE = 4.1078 DIHED = 3.9690 1-4 NB = 0.7842 1-4 EEL = -20.5993 VDWAALS = 891.6794 EELEC = -4331.3460 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 663 TIME(PS) = 0.663 TEMP(K) = 249.36 PRESS = 0.0 Etot = -1956.1923 EKtot = 919.4359 EPtot = -2875.6281 BOND = 645.8321 ANGLE = 4.1742 DIHED = 3.8873 1-4 NB = 0.8933 1-4 EEL = -20.4998 VDWAALS = 891.1404 EELEC = -4401.0556 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 664 TIME(PS) = 0.664 TEMP(K) = 246.93 PRESS = 0.0 Etot = -1928.3640 EKtot = 910.4848 EPtot = -2838.8488 BOND = 661.8373 ANGLE = 4.2705 DIHED = 3.7974 1-4 NB = 1.0087 1-4 EEL = -20.4114 VDWAALS = 890.5162 EELEC = -4379.8676 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 665 TIME(PS) = 0.665 TEMP(K) = 251.14 PRESS = 0.0 Etot = -2104.0613 EKtot = 926.0241 EPtot = -3030.0854 BOND = 645.2290 ANGLE = 4.2856 DIHED = 3.7020 1-4 NB = 1.1245 1-4 EEL = -20.3439 VDWAALS = 889.7332 EELEC = -4553.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 666 TIME(PS) = 0.666 TEMP(K) = 245.85 PRESS = 0.0 Etot = -1919.4934 EKtot = 906.5187 EPtot = -2826.0121 BOND = 675.2408 ANGLE = 4.1578 DIHED = 3.6079 1-4 NB = 1.2201 1-4 EEL = -20.2659 VDWAALS = 888.8605 EELEC = -4378.8333 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 667 TIME(PS) = 0.667 TEMP(K) = 244.58 PRESS = 0.0 Etot = -1910.1066 EKtot = 901.8402 EPtot = -2811.9468 BOND = 679.1582 ANGLE = 3.9098 DIHED = 3.5196 1-4 NB = 1.2970 1-4 EEL = -20.1795 VDWAALS = 887.9748 EELEC = -4367.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 668 TIME(PS) = 0.668 TEMP(K) = 248.67 PRESS = 0.0 Etot = -2104.3304 EKtot = 916.9227 EPtot = -3021.2531 BOND = 655.7072 ANGLE = 3.5569 DIHED = 3.4483 1-4 NB = 1.3367 1-4 EEL = -20.0635 VDWAALS = 887.0682 EELEC = -4552.3069 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 669 TIME(PS) = 0.669 TEMP(K) = 246.84 PRESS = 0.0 Etot = -2064.9298 EKtot = 910.1408 EPtot = -2975.0706 BOND = 666.5211 ANGLE = 3.1536 DIHED = 3.3994 1-4 NB = 1.3222 1-4 EEL = -19.8860 VDWAALS = 886.2894 EELEC = -4515.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 670 TIME(PS) = 0.670 TEMP(K) = 249.89 PRESS = 0.0 Etot = -1963.0790 EKtot = 921.3861 EPtot = -2884.4651 BOND = 650.6377 ANGLE = 2.7542 DIHED = 3.3805 1-4 NB = 1.2529 1-4 EEL = -19.6358 VDWAALS = 885.6679 EELEC = -4408.5225 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 671 TIME(PS) = 0.671 TEMP(K) = 248.53 PRESS = 0.0 Etot = -1824.6573 EKtot = 916.3717 EPtot = -2741.0290 BOND = 653.7834 ANGLE = 2.4561 DIHED = 3.3991 1-4 NB = 1.1505 1-4 EEL = -19.3487 VDWAALS = 885.2549 EELEC = -4267.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 672 TIME(PS) = 0.672 TEMP(K) = 246.09 PRESS = 0.0 Etot = -1907.0395 EKtot = 907.3848 EPtot = -2814.4243 BOND = 660.0244 ANGLE = 2.2855 DIHED = 3.4542 1-4 NB = 1.0315 1-4 EEL = -19.0711 VDWAALS = 885.0242 EELEC = -4347.1730 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 673 TIME(PS) = 0.673 TEMP(K) = 250.61 PRESS = 0.0 Etot = -1873.9400 EKtot = 924.0495 EPtot = -2797.9895 BOND = 628.6975 ANGLE = 2.2897 DIHED = 3.5372 1-4 NB = 0.9120 1-4 EEL = -18.8212 VDWAALS = 884.7806 EELEC = -4299.3854 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 674 TIME(PS) = 0.674 TEMP(K) = 246.10 PRESS = 0.0 Etot = -1770.5414 EKtot = 907.4367 EPtot = -2677.9781 BOND = 650.0824 ANGLE = 2.4960 DIHED = 3.6416 1-4 NB = 0.8164 1-4 EEL = -18.6389 VDWAALS = 884.4826 EELEC = -4200.8584 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 675 TIME(PS) = 0.675 TEMP(K) = 244.81 PRESS = 0.0 Etot = -1713.5663 EKtot = 902.6612 EPtot = -2616.2275 BOND = 661.4291 ANGLE = 2.8531 DIHED = 3.7471 1-4 NB = 0.7454 1-4 EEL = -18.5430 VDWAALS = 884.1172 EELEC = -4150.5765 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 676 TIME(PS) = 0.676 TEMP(K) = 247.54 PRESS = 0.0 Etot = -1883.9580 EKtot = 912.7488 EPtot = -2796.7068 BOND = 657.0171 ANGLE = 3.3007 DIHED = 3.8468 1-4 NB = 0.7046 1-4 EEL = -18.5076 VDWAALS = 883.9295 EELEC = -4326.9980 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 677 TIME(PS) = 0.677 TEMP(K) = 245.91 PRESS = 0.0 Etot = -1761.3903 EKtot = 906.7449 EPtot = -2668.1352 BOND = 670.9733 ANGLE = 3.7371 DIHED = 3.9330 1-4 NB = 0.6957 1-4 EEL = -18.5360 VDWAALS = 884.0749 EELEC = -4213.0132 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 678 TIME(PS) = 0.678 TEMP(K) = 250.72 PRESS = 0.0 Etot = -1694.6506 EKtot = 924.4553 EPtot = -2619.1059 BOND = 642.6573 ANGLE = 4.0629 DIHED = 3.9979 1-4 NB = 0.7139 1-4 EEL = -18.5697 VDWAALS = 884.6104 EELEC = -4136.5786 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 679 TIME(PS) = 0.679 TEMP(K) = 248.60 PRESS = 0.0 Etot = -1796.0089 EKtot = 916.6351 EPtot = -2712.6440 BOND = 650.1249 ANGLE = 4.2347 DIHED = 4.0383 1-4 NB = 0.7561 1-4 EEL = -18.5921 VDWAALS = 885.3913 EELEC = -4238.5973 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 680 TIME(PS) = 0.680 TEMP(K) = 244.45 PRESS = 0.0 Etot = -1648.7437 EKtot = 901.3495 EPtot = -2550.0932 BOND = 673.7894 ANGLE = 4.2644 DIHED = 4.0549 1-4 NB = 0.8213 1-4 EEL = -18.5945 VDWAALS = 886.3248 EELEC = -4100.7534 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 681 TIME(PS) = 0.681 TEMP(K) = 249.79 PRESS = 0.0 Etot = -1547.7673 EKtot = 921.0477 EPtot = -2468.8150 BOND = 652.3302 ANGLE = 4.1855 DIHED = 4.0563 1-4 NB = 0.9036 1-4 EEL = -18.5775 VDWAALS = 887.2988 EELEC = -3999.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 682 TIME(PS) = 0.682 TEMP(K) = 247.64 PRESS = 0.0 Etot = -1619.8199 EKtot = 913.1167 EPtot = -2532.9366 BOND = 665.5214 ANGLE = 4.0797 DIHED = 4.0442 1-4 NB = 1.0028 1-4 EEL = -18.5677 VDWAALS = 888.1802 EELEC = -4077.1971 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 683 TIME(PS) = 0.683 TEMP(K) = 247.88 PRESS = 0.0 Etot = -1621.3005 EKtot = 913.9874 EPtot = -2535.2879 BOND = 657.7589 ANGLE = 4.0249 DIHED = 4.0037 1-4 NB = 1.1157 1-4 EEL = -18.5903 VDWAALS = 889.0088 EELEC = -4072.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 684 TIME(PS) = 0.684 TEMP(K) = 248.64 PRESS = 0.0 Etot = -1777.7793 EKtot = 916.7775 EPtot = -2694.5568 BOND = 646.4841 ANGLE = 4.1011 DIHED = 3.9383 1-4 NB = 1.2357 1-4 EEL = -18.6849 VDWAALS = 889.7748 EELEC = -4221.4059 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 685 TIME(PS) = 0.685 TEMP(K) = 245.29 PRESS = 0.0 Etot = -1710.0153 EKtot = 904.4453 EPtot = -2614.4606 BOND = 666.1555 ANGLE = 4.3284 DIHED = 3.8589 1-4 NB = 1.3578 1-4 EEL = -18.8573 VDWAALS = 890.4165 EELEC = -4161.7203 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 686 TIME(PS) = 0.686 TEMP(K) = 250.76 PRESS = 0.0 Etot = -1805.4393 EKtot = 924.5927 EPtot = -2730.0321 BOND = 641.9347 ANGLE = 4.6105 DIHED = 3.7655 1-4 NB = 1.4808 1-4 EEL = -19.0791 VDWAALS = 891.0605 EELEC = -4253.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 687 TIME(PS) = 0.687 TEMP(K) = 250.24 PRESS = 0.0 Etot = -1794.6963 EKtot = 922.6874 EPtot = -2717.3837 BOND = 644.4676 ANGLE = 4.9769 DIHED = 3.6587 1-4 NB = 1.5905 1-4 EEL = -19.3446 VDWAALS = 891.7000 EELEC = -4244.4326 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 688 TIME(PS) = 0.688 TEMP(K) = 247.19 PRESS = 0.0 Etot = -1802.6023 EKtot = 911.4370 EPtot = -2714.0392 BOND = 651.8939 ANGLE = 5.3236 DIHED = 3.5499 1-4 NB = 1.6820 1-4 EEL = -19.5971 VDWAALS = 892.2151 EELEC = -4249.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 689 TIME(PS) = 0.689 TEMP(K) = 250.95 PRESS = 0.0 Etot = -1837.4912 EKtot = 925.3055 EPtot = -2762.7967 BOND = 625.0437 ANGLE = 5.5594 DIHED = 3.4443 1-4 NB = 1.7545 1-4 EEL = -19.8015 VDWAALS = 892.4956 EELEC = -4271.2926 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 690 TIME(PS) = 0.690 TEMP(K) = 249.07 PRESS = 0.0 Etot = -1772.9102 EKtot = 918.3913 EPtot = -2691.3016 BOND = 641.5475 ANGLE = 5.6397 DIHED = 3.3480 1-4 NB = 1.8084 1-4 EEL = -19.9452 VDWAALS = 892.4088 EELEC = -4216.1088 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 691 TIME(PS) = 0.691 TEMP(K) = 251.61 PRESS = 0.0 Etot = -1890.7074 EKtot = 927.7468 EPtot = -2818.4543 BOND = 640.9712 ANGLE = 5.5319 DIHED = 3.2651 1-4 NB = 1.8514 1-4 EEL = -20.0196 VDWAALS = 891.9883 EELEC = -4342.0425 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 692 TIME(PS) = 0.692 TEMP(K) = 253.02 PRESS = 0.0 Etot = -1751.3103 EKtot = 932.9365 EPtot = -2684.2468 BOND = 646.7023 ANGLE = 5.2844 DIHED = 3.1974 1-4 NB = 1.8894 1-4 EEL = -20.0322 VDWAALS = 891.4034 EELEC = -4212.6916 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 693 TIME(PS) = 0.693 TEMP(K) = 249.36 PRESS = 0.0 Etot = -1742.9786 EKtot = 919.4656 EPtot = -2662.4442 BOND = 676.9060 ANGLE = 4.9242 DIHED = 3.1475 1-4 NB = 1.9289 1-4 EEL = -20.0158 VDWAALS = 890.8602 EELEC = -4220.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 694 TIME(PS) = 0.694 TEMP(K) = 255.35 PRESS = 0.0 Etot = -1564.2420 EKtot = 941.5459 EPtot = -2505.7879 BOND = 652.1722 ANGLE = 4.4991 DIHED = 3.1149 1-4 NB = 1.9621 1-4 EEL = -19.9868 VDWAALS = 890.3557 EELEC = -4037.9051 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 695 TIME(PS) = 0.695 TEMP(K) = 256.76 PRESS = 0.0 Etot = -1574.8474 EKtot = 946.7279 EPtot = -2521.5753 BOND = 650.5312 ANGLE = 4.0711 DIHED = 3.0923 1-4 NB = 1.9884 1-4 EEL = -19.9686 VDWAALS = 889.9382 EELEC = -4051.2280 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 696 TIME(PS) = 0.696 TEMP(K) = 255.04 PRESS = 0.0 Etot = -1794.8501 EKtot = 940.3782 EPtot = -2735.2283 BOND = 666.4957 ANGLE = 3.8198 DIHED = 3.0741 1-4 NB = 1.9967 1-4 EEL = -19.9700 VDWAALS = 889.6254 EELEC = -4280.2698 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 697 TIME(PS) = 0.697 TEMP(K) = 257.55 PRESS = 0.0 Etot = -1979.0799 EKtot = 949.6499 EPtot = -2928.7298 BOND = 658.1244 ANGLE = 3.8272 DIHED = 3.0549 1-4 NB = 1.9794 1-4 EEL = -19.9625 VDWAALS = 889.2369 EELEC = -4464.9901 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 698 TIME(PS) = 0.698 TEMP(K) = 253.58 PRESS = 0.0 Etot = -1957.4826 EKtot = 935.0203 EPtot = -2892.5030 BOND = 677.6495 ANGLE = 4.0869 DIHED = 3.0327 1-4 NB = 1.9447 1-4 EEL = -19.9147 VDWAALS = 888.7984 EELEC = -4448.1005 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 699 TIME(PS) = 0.699 TEMP(K) = 257.03 PRESS = 0.0 Etot = -1974.1911 EKtot = 947.7456 EPtot = -2921.9367 BOND = 652.5279 ANGLE = 4.5293 DIHED = 3.0117 1-4 NB = 1.8910 1-4 EEL = -19.8154 VDWAALS = 888.2347 EELEC = -4452.3158 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 259.83 PRESS = 0.0 Etot = -1821.6049 EKtot = 958.0577 EPtot = -2779.6626 BOND = 632.6000 ANGLE = 4.9473 DIHED = 2.9855 1-4 NB = 1.8235 1-4 EEL = -19.6580 VDWAALS = 887.5784 EELEC = -4289.9393 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 701 TIME(PS) = 0.701 TEMP(K) = 254.94 PRESS = 0.0 Etot = -1710.2883 EKtot = 940.0307 EPtot = -2650.3190 BOND = 656.8415 ANGLE = 5.2098 DIHED = 2.9615 1-4 NB = 1.7476 1-4 EEL = -19.4434 VDWAALS = 886.8567 EELEC = -4184.4927 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 702 TIME(PS) = 0.702 TEMP(K) = 257.70 PRESS = 0.0 Etot = -1559.1144 EKtot = 950.1858 EPtot = -2509.3002 BOND = 643.6454 ANGLE = 5.2507 DIHED = 2.9395 1-4 NB = 1.6766 1-4 EEL = -19.1799 VDWAALS = 886.2217 EELEC = -4029.8543 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 703 TIME(PS) = 0.703 TEMP(K) = 256.14 PRESS = 0.0 Etot = -1640.3044 EKtot = 944.4455 EPtot = -2584.7499 BOND = 647.1487 ANGLE = 5.0440 DIHED = 2.9232 1-4 NB = 1.6139 1-4 EEL = -18.9026 VDWAALS = 885.9417 EELEC = -4108.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 704 TIME(PS) = 0.704 TEMP(K) = 254.13 PRESS = 0.0 Etot = -1549.0774 EKtot = 937.0459 EPtot = -2486.1233 BOND = 640.6325 ANGLE = 4.6802 DIHED = 2.9073 1-4 NB = 1.5652 1-4 EEL = -18.6353 VDWAALS = 886.0797 EELEC = -4003.3528 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 705 TIME(PS) = 0.705 TEMP(K) = 254.56 PRESS = 0.0 Etot = -1815.9041 EKtot = 938.6277 EPtot = -2754.5319 BOND = 617.6818 ANGLE = 4.2397 DIHED = 2.8923 1-4 NB = 1.5289 1-4 EEL = -18.3982 VDWAALS = 886.4654 EELEC = -4248.9417 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 706 TIME(PS) = 0.706 TEMP(K) = 247.24 PRESS = 0.0 Etot = -1851.0650 EKtot = 911.6413 EPtot = -2762.7063 BOND = 645.5614 ANGLE = 3.8308 DIHED = 2.8802 1-4 NB = 1.5121 1-4 EEL = -18.2003 VDWAALS = 886.7763 EELEC = -4285.0668 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 707 TIME(PS) = 0.707 TEMP(K) = 247.88 PRESS = 0.0 Etot = -1905.0163 EKtot = 913.9816 EPtot = -2818.9979 BOND = 644.3756 ANGLE = 3.5060 DIHED = 2.8711 1-4 NB = 1.5070 1-4 EEL = -18.0357 VDWAALS = 887.1469 EELEC = -4340.3688 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 708 TIME(PS) = 0.708 TEMP(K) = 250.36 PRESS = 0.0 Etot = -1852.7231 EKtot = 923.1285 EPtot = -2775.8516 BOND = 637.2079 ANGLE = 3.3078 DIHED = 2.8674 1-4 NB = 1.5153 1-4 EEL = -17.8923 VDWAALS = 887.5313 EELEC = -4290.3890 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 709 TIME(PS) = 0.709 TEMP(K) = 246.75 PRESS = 0.0 Etot = -1543.1229 EKtot = 909.8372 EPtot = -2452.9601 BOND = 657.9876 ANGLE = 3.2345 DIHED = 2.8697 1-4 NB = 1.5263 1-4 EEL = -17.7659 VDWAALS = 887.8206 EELEC = -3988.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 710 TIME(PS) = 0.710 TEMP(K) = 248.67 PRESS = 0.0 Etot = -1464.6503 EKtot = 916.9204 EPtot = -2381.5707 BOND = 642.0487 ANGLE = 3.2540 DIHED = 2.8830 1-4 NB = 1.5358 1-4 EEL = -17.6666 VDWAALS = 888.1132 EELEC = -3901.7388 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 711 TIME(PS) = 0.711 TEMP(K) = 244.44 PRESS = 0.0 Etot = -1298.4633 EKtot = 901.3107 EPtot = -2199.7740 BOND = 661.4416 ANGLE = 3.3200 DIHED = 2.9037 1-4 NB = 1.5347 1-4 EEL = -17.5842 VDWAALS = 888.4277 EELEC = -3739.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 712 TIME(PS) = 0.712 TEMP(K) = 242.86 PRESS = 0.0 Etot = -1339.6116 EKtot = 895.4848 EPtot = -2235.0964 BOND = 675.1972 ANGLE = 3.4165 DIHED = 2.9330 1-4 NB = 1.5090 1-4 EEL = -17.5532 VDWAALS = 888.7325 EELEC = -3789.3314 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 713 TIME(PS) = 0.713 TEMP(K) = 246.68 PRESS = 0.0 Etot = -1428.1847 EKtot = 909.5623 EPtot = -2337.7470 BOND = 658.4223 ANGLE = 3.5636 DIHED = 2.9641 1-4 NB = 1.4637 1-4 EEL = -17.5711 VDWAALS = 889.0662 EELEC = -3875.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 714 TIME(PS) = 0.714 TEMP(K) = 241.59 PRESS = 0.0 Etot = -1268.5343 EKtot = 890.7936 EPtot = -2159.3280 BOND = 679.9541 ANGLE = 3.7064 DIHED = 2.9886 1-4 NB = 1.4029 1-4 EEL = -17.6338 VDWAALS = 889.3903 EELEC = -3719.1365 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 715 TIME(PS) = 0.715 TEMP(K) = 243.02 PRESS = 0.0 Etot = -1116.8869 EKtot = 896.0647 EPtot = -2012.9515 BOND = 659.5307 ANGLE = 3.8017 DIHED = 2.9997 1-4 NB = 1.3346 1-4 EEL = -17.7394 VDWAALS = 889.5578 EELEC = -3552.4366 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 716 TIME(PS) = 0.716 TEMP(K) = 246.77 PRESS = 0.0 Etot = -1249.8646 EKtot = 909.8918 EPtot = -2159.7564 BOND = 631.1603 ANGLE = 3.8027 DIHED = 2.9961 1-4 NB = 1.2671 1-4 EEL = -17.8801 VDWAALS = 889.6034 EELEC = -3670.7059 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 717 TIME(PS) = 0.717 TEMP(K) = 245.98 PRESS = 0.0 Etot = -1117.7483 EKtot = 906.9789 EPtot = -2024.7273 BOND = 639.3100 ANGLE = 3.6836 DIHED = 2.9837 1-4 NB = 1.2065 1-4 EEL = -18.0472 VDWAALS = 889.4722 EELEC = -3543.3362 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 718 TIME(PS) = 0.718 TEMP(K) = 251.43 PRESS = 0.0 Etot = -1226.3487 EKtot = 927.0801 EPtot = -2153.4287 BOND = 621.9587 ANGLE = 3.4208 DIHED = 2.9528 1-4 NB = 1.1535 1-4 EEL = -18.2208 VDWAALS = 889.3357 EELEC = -3654.0293 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 719 TIME(PS) = 0.719 TEMP(K) = 248.77 PRESS = 0.0 Etot = -1195.1225 EKtot = 917.2756 EPtot = -2112.3981 BOND = 645.2013 ANGLE = 3.1080 DIHED = 2.9105 1-4 NB = 1.1077 1-4 EEL = -18.4012 VDWAALS = 889.2689 EELEC = -3635.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 720 TIME(PS) = 0.720 TEMP(K) = 247.76 PRESS = 0.0 Etot = -1339.3344 EKtot = 913.5424 EPtot = -2252.8769 BOND = 651.9309 ANGLE = 2.8478 DIHED = 2.8603 1-4 NB = 1.0651 1-4 EEL = -18.5844 VDWAALS = 889.1540 EELEC = -3782.1505 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 721 TIME(PS) = 0.721 TEMP(K) = 252.55 PRESS = 0.0 Etot = -1414.3750 EKtot = 931.2133 EPtot = -2345.5882 BOND = 626.2977 ANGLE = 2.7392 DIHED = 2.8031 1-4 NB = 1.0168 1-4 EEL = -18.7745 VDWAALS = 889.0607 EELEC = -3848.7312 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 722 TIME(PS) = 0.722 TEMP(K) = 248.69 PRESS = 0.0 Etot = -1516.3982 EKtot = 916.9681 EPtot = -2433.3663 BOND = 654.4979 ANGLE = 2.8118 DIHED = 2.7533 1-4 NB = 0.9643 1-4 EEL = -19.0033 VDWAALS = 888.8292 EELEC = -3964.2194 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 723 TIME(PS) = 0.723 TEMP(K) = 251.18 PRESS = 0.0 Etot = -1317.2717 EKtot = 926.1558 EPtot = -2243.4275 BOND = 656.8856 ANGLE = 3.0669 DIHED = 2.7079 1-4 NB = 0.9082 1-4 EEL = -19.2809 VDWAALS = 888.3581 EELEC = -3776.0733 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 724 TIME(PS) = 0.724 TEMP(K) = 252.80 PRESS = 0.0 Etot = -1236.6423 EKtot = 932.1386 EPtot = -2168.7809 BOND = 663.0927 ANGLE = 3.4302 DIHED = 2.6746 1-4 NB = 0.8543 1-4 EEL = -19.6145 VDWAALS = 887.5481 EELEC = -3706.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 725 TIME(PS) = 0.725 TEMP(K) = 251.07 PRESS = 0.0 Etot = -1357.4665 EKtot = 925.7446 EPtot = -2283.2112 BOND = 679.0126 ANGLE = 3.8286 DIHED = 2.6520 1-4 NB = 0.8066 1-4 EEL = -19.9856 VDWAALS = 886.4180 EELEC = -3835.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 726 TIME(PS) = 0.726 TEMP(K) = 257.54 PRESS = 0.0 Etot = -1316.8929 EKtot = 949.5951 EPtot = -2266.4880 BOND = 645.2750 ANGLE = 4.1656 DIHED = 2.6422 1-4 NB = 0.7711 1-4 EEL = -20.3706 VDWAALS = 885.1598 EELEC = -3784.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 727 TIME(PS) = 0.727 TEMP(K) = 254.10 PRESS = 0.0 Etot = -1382.4084 EKtot = 936.9164 EPtot = -2319.3248 BOND = 663.4833 ANGLE = 4.3823 DIHED = 2.6534 1-4 NB = 0.7496 1-4 EEL = -20.7436 VDWAALS = 883.8707 EELEC = -3853.7205 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 728 TIME(PS) = 0.728 TEMP(K) = 250.07 PRESS = 0.0 Etot = -1495.4359 EKtot = 922.0567 EPtot = -2417.4927 BOND = 688.2175 ANGLE = 4.5991 DIHED = 2.6892 1-4 NB = 0.7443 1-4 EEL = -21.0866 VDWAALS = 882.6815 EELEC = -3975.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 729 TIME(PS) = 0.729 TEMP(K) = 252.78 PRESS = 0.0 Etot = -1453.4989 EKtot = 932.0714 EPtot = -2385.5702 BOND = 676.8876 ANGLE = 4.8526 DIHED = 2.7513 1-4 NB = 0.7559 1-4 EEL = -21.3891 VDWAALS = 881.6169 EELEC = -3931.0455 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 730 TIME(PS) = 0.730 TEMP(K) = 250.04 PRESS = 0.0 Etot = -1622.9581 EKtot = 921.9550 EPtot = -2544.9131 BOND = 683.2120 ANGLE = 5.2115 DIHED = 2.8474 1-4 NB = 0.7773 1-4 EEL = -21.6268 VDWAALS = 880.7627 EELEC = -4096.0972 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 731 TIME(PS) = 0.731 TEMP(K) = 253.55 PRESS = 0.0 Etot = -1695.6150 EKtot = 934.8841 EPtot = -2630.4991 BOND = 644.4866 ANGLE = 5.6122 DIHED = 2.9634 1-4 NB = 0.8112 1-4 EEL = -21.8014 VDWAALS = 880.1221 EELEC = -4142.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 732 TIME(PS) = 0.732 TEMP(K) = 253.26 PRESS = 0.0 Etot = -1654.0312 EKtot = 933.8322 EPtot = -2587.8634 BOND = 626.3365 ANGLE = 5.9481 DIHED = 3.0923 1-4 NB = 0.8512 1-4 EEL = -21.9290 VDWAALS = 879.5097 EELEC = -4081.6721 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 733 TIME(PS) = 0.733 TEMP(K) = 249.17 PRESS = 0.0 Etot = -1639.7294 EKtot = 918.7643 EPtot = -2558.4937 BOND = 643.5441 ANGLE = 6.0430 DIHED = 3.2164 1-4 NB = 0.8861 1-4 EEL = -21.9879 VDWAALS = 878.6493 EELEC = -4068.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 734 TIME(PS) = 0.734 TEMP(K) = 254.81 PRESS = 0.0 Etot = -1582.6874 EKtot = 939.5544 EPtot = -2522.2418 BOND = 624.0984 ANGLE = 5.9264 DIHED = 3.3262 1-4 NB = 0.9103 1-4 EEL = -22.0028 VDWAALS = 877.5952 EELEC = -4012.0954 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 735 TIME(PS) = 0.735 TEMP(K) = 254.52 PRESS = 0.0 Etot = -1831.2290 EKtot = 938.4801 EPtot = -2769.7091 BOND = 641.2072 ANGLE = 5.6104 DIHED = 3.4063 1-4 NB = 0.9206 1-4 EEL = -21.9625 VDWAALS = 876.4757 EELEC = -4275.3668 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 736 TIME(PS) = 0.736 TEMP(K) = 254.61 PRESS = 0.0 Etot = -1943.1500 EKtot = 938.8223 EPtot = -2881.9723 BOND = 651.1026 ANGLE = 5.1356 DIHED = 3.4431 1-4 NB = 0.9096 1-4 EEL = -21.8297 VDWAALS = 875.5260 EELEC = -4396.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 737 TIME(PS) = 0.737 TEMP(K) = 256.40 PRESS = 0.0 Etot = -2033.0409 EKtot = 945.4033 EPtot = -2978.4442 BOND = 645.4402 ANGLE = 4.6450 DIHED = 3.4459 1-4 NB = 0.8739 1-4 EEL = -21.5993 VDWAALS = 874.9118 EELEC = -4486.1617 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 738 TIME(PS) = 0.738 TEMP(K) = 252.58 PRESS = 0.0 Etot = -2137.3202 EKtot = 931.3119 EPtot = -3068.6321 BOND = 674.5655 ANGLE = 4.1878 DIHED = 3.4182 1-4 NB = 0.8174 1-4 EEL = -21.2750 VDWAALS = 874.6948 EELEC = -4605.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 739 TIME(PS) = 0.739 TEMP(K) = 257.32 PRESS = 0.0 Etot = -2128.4548 EKtot = 948.7857 EPtot = -3077.2404 BOND = 665.7629 ANGLE = 3.8837 DIHED = 3.3552 1-4 NB = 0.7549 1-4 EEL = -20.8608 VDWAALS = 874.8283 EELEC = -4604.9648 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 740 TIME(PS) = 0.740 TEMP(K) = 258.70 PRESS = 0.0 Etot = -2013.6779 EKtot = 953.8782 EPtot = -2967.5561 BOND = 669.9370 ANGLE = 3.7416 DIHED = 3.2717 1-4 NB = 0.6959 1-4 EEL = -20.3928 VDWAALS = 875.2302 EELEC = -4500.0396 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 741 TIME(PS) = 0.741 TEMP(K) = 256.27 PRESS = 0.0 Etot = -2013.9862 EKtot = 944.9153 EPtot = -2958.9016 BOND = 684.3639 ANGLE = 3.7273 DIHED = 3.1757 1-4 NB = 0.6421 1-4 EEL = -19.9146 VDWAALS = 875.7775 EELEC = -4506.6735 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 742 TIME(PS) = 0.742 TEMP(K) = 259.52 PRESS = 0.0 Etot = -2058.5192 EKtot = 956.9220 EPtot = -3015.4412 BOND = 660.6781 ANGLE = 3.7943 DIHED = 3.0691 1-4 NB = 0.5998 1-4 EEL = -19.4850 VDWAALS = 876.3359 EELEC = -4540.4335 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 743 TIME(PS) = 0.743 TEMP(K) = 256.62 PRESS = 0.0 Etot = -2015.5134 EKtot = 946.2064 EPtot = -2961.7197 BOND = 671.5581 ANGLE = 3.8376 DIHED = 2.9634 1-4 NB = 0.5658 1-4 EEL = -19.1565 VDWAALS = 876.7456 EELEC = -4498.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 744 TIME(PS) = 0.744 TEMP(K) = 257.57 PRESS = 0.0 Etot = -2002.2069 EKtot = 949.7136 EPtot = -2951.9206 BOND = 668.8907 ANGLE = 3.8357 DIHED = 2.8652 1-4 NB = 0.5393 1-4 EEL = -18.9520 VDWAALS = 877.0360 EELEC = -4486.1354 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 745 TIME(PS) = 0.745 TEMP(K) = 258.62 PRESS = 0.0 Etot = -2011.4177 EKtot = 953.5942 EPtot = -2965.0120 BOND = 666.2626 ANGLE = 3.7931 DIHED = 2.7787 1-4 NB = 0.5211 1-4 EEL = -18.8732 VDWAALS = 877.3177 EELEC = -4496.8119 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 746 TIME(PS) = 0.746 TEMP(K) = 253.55 PRESS = 0.0 Etot = -1958.3630 EKtot = 934.8836 EPtot = -2893.2466 BOND = 688.8080 ANGLE = 3.8161 DIHED = 2.7043 1-4 NB = 0.5056 1-4 EEL = -18.8737 VDWAALS = 877.7940 EELEC = -4448.0009 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 747 TIME(PS) = 0.747 TEMP(K) = 258.24 PRESS = 0.0 Etot = -2062.9058 EKtot = 952.1874 EPtot = -3015.0932 BOND = 650.9965 ANGLE = 3.9751 DIHED = 2.6438 1-4 NB = 0.4955 1-4 EEL = -18.9272 VDWAALS = 878.5270 EELEC = -4532.8039 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 748 TIME(PS) = 0.748 TEMP(K) = 257.74 PRESS = 0.0 Etot = -1943.7682 EKtot = 950.3399 EPtot = -2894.1081 BOND = 636.3288 ANGLE = 4.2734 DIHED = 2.6011 1-4 NB = 0.4939 1-4 EEL = -19.0237 VDWAALS = 879.5045 EELEC = -4398.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 749 TIME(PS) = 0.749 TEMP(K) = 255.69 PRESS = 0.0 Etot = -2150.3762 EKtot = 942.7835 EPtot = -3093.1597 BOND = 635.9283 ANGLE = 4.7010 DIHED = 2.5712 1-4 NB = 0.5029 1-4 EEL = -19.1253 VDWAALS = 880.4412 EELEC = -4598.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 750 TIME(PS) = 0.750 TEMP(K) = 257.08 PRESS = 0.0 Etot = -2219.9808 EKtot = 947.9065 EPtot = -3167.8874 BOND = 627.3262 ANGLE = 5.2062 DIHED = 2.5510 1-4 NB = 0.5246 1-4 EEL = -19.2211 VDWAALS = 880.9944 EELEC = -4665.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 751 TIME(PS) = 0.751 TEMP(K) = 251.89 PRESS = 0.0 Etot = -2128.6414 EKtot = 928.7955 EPtot = -3057.4370 BOND = 655.4733 ANGLE = 5.6537 DIHED = 2.5393 1-4 NB = 0.5595 1-4 EEL = -19.3432 VDWAALS = 881.0849 EELEC = -4583.4045 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 752 TIME(PS) = 0.752 TEMP(K) = 253.65 PRESS = 0.0 Etot = -2114.1709 EKtot = 935.2742 EPtot = -3049.4451 BOND = 646.6071 ANGLE = 5.9256 DIHED = 2.5333 1-4 NB = 0.6045 1-4 EEL = -19.4782 VDWAALS = 880.7561 EELEC = -4566.3935 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 753 TIME(PS) = 0.753 TEMP(K) = 255.14 PRESS = 0.0 Etot = -2022.2958 EKtot = 940.7604 EPtot = -2963.0562 BOND = 644.5201 ANGLE = 5.9688 DIHED = 2.5287 1-4 NB = 0.6514 1-4 EEL = -19.6475 VDWAALS = 880.0459 EELEC = -4477.1237 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 754 TIME(PS) = 0.754 TEMP(K) = 252.21 PRESS = 0.0 Etot = -2015.9770 EKtot = 929.9736 EPtot = -2945.9506 BOND = 673.9210 ANGLE = 5.7246 DIHED = 2.5236 1-4 NB = 0.6967 1-4 EEL = -19.8620 VDWAALS = 879.1930 EELEC = -4488.1476 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 755 TIME(PS) = 0.755 TEMP(K) = 256.00 PRESS = 0.0 Etot = -2007.6515 EKtot = 943.9341 EPtot = -2951.5856 BOND = 671.8077 ANGLE = 5.3212 DIHED = 2.5169 1-4 NB = 0.7458 1-4 EEL = -20.1151 VDWAALS = 878.3155 EELEC = -4490.1775 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 756 TIME(PS) = 0.756 TEMP(K) = 255.36 PRESS = 0.0 Etot = -1870.1395 EKtot = 941.5579 EPtot = -2811.6974 BOND = 688.3431 ANGLE = 4.8121 DIHED = 2.5085 1-4 NB = 0.7971 1-4 EEL = -20.3822 VDWAALS = 877.6165 EELEC = -4365.3924 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 757 TIME(PS) = 0.757 TEMP(K) = 256.10 PRESS = 0.0 Etot = -1776.2577 EKtot = 944.2851 EPtot = -2720.5428 BOND = 687.8242 ANGLE = 4.3494 DIHED = 2.4982 1-4 NB = 0.8571 1-4 EEL = -20.6376 VDWAALS = 877.1566 EELEC = -4272.5908 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 758 TIME(PS) = 0.758 TEMP(K) = 258.90 PRESS = 0.0 Etot = -1935.8102 EKtot = 954.6203 EPtot = -2890.4305 BOND = 664.2783 ANGLE = 4.0975 DIHED = 2.4846 1-4 NB = 0.9302 1-4 EEL = -20.8523 VDWAALS = 876.8423 EELEC = -4418.2112 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 759 TIME(PS) = 0.759 TEMP(K) = 253.19 PRESS = 0.0 Etot = -2037.2604 EKtot = 933.5719 EPtot = -2970.8323 BOND = 681.8502 ANGLE = 4.1191 DIHED = 2.4683 1-4 NB = 1.0176 1-4 EEL = -20.9985 VDWAALS = 876.6212 EELEC = -4515.9102 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 760 TIME(PS) = 0.760 TEMP(K) = 253.82 PRESS = 0.0 Etot = -2118.7762 EKtot = 935.9112 EPtot = -3054.6874 BOND = 670.9582 ANGLE = 4.4628 DIHED = 2.4546 1-4 NB = 1.1175 1-4 EEL = -21.0757 VDWAALS = 876.2172 EELEC = -4588.8220 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 761 TIME(PS) = 0.761 TEMP(K) = 255.23 PRESS = 0.0 Etot = -2130.7760 EKtot = 941.0871 EPtot = -3071.8631 BOND = 660.9572 ANGLE = 4.9712 DIHED = 2.4418 1-4 NB = 1.2194 1-4 EEL = -21.1053 VDWAALS = 875.4233 EELEC = -4595.7706 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 762 TIME(PS) = 0.762 TEMP(K) = 253.33 PRESS = 0.0 Etot = -2160.4776 EKtot = 934.0771 EPtot = -3094.5547 BOND = 667.2883 ANGLE = 5.4961 DIHED = 2.4338 1-4 NB = 1.3164 1-4 EEL = -21.1275 VDWAALS = 874.3057 EELEC = -4624.2676 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 763 TIME(PS) = 0.763 TEMP(K) = 257.12 PRESS = 0.0 Etot = -1992.3243 EKtot = 948.0701 EPtot = -2940.3944 BOND = 638.6472 ANGLE = 5.8467 DIHED = 2.4325 1-4 NB = 1.4025 1-4 EEL = -21.1804 VDWAALS = 873.0895 EELEC = -4440.6326 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 764 TIME(PS) = 0.764 TEMP(K) = 253.80 PRESS = 0.0 Etot = -2131.3941 EKtot = 935.8106 EPtot = -3067.2048 BOND = 649.1945 ANGLE = 5.9520 DIHED = 2.4409 1-4 NB = 1.4799 1-4 EEL = -21.2932 VDWAALS = 871.9403 EELEC = -4576.9190 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 765 TIME(PS) = 0.765 TEMP(K) = 253.33 PRESS = 0.0 Etot = -2252.3145 EKtot = 934.0816 EPtot = -3186.3960 BOND = 650.3884 ANGLE = 5.7678 DIHED = 2.4565 1-4 NB = 1.5407 1-4 EEL = -21.4672 VDWAALS = 870.9168 EELEC = -4695.9990 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 766 TIME(PS) = 0.766 TEMP(K) = 256.74 PRESS = 0.0 Etot = -2411.5966 EKtot = 946.6467 EPtot = -3358.2434 BOND = 636.2568 ANGLE = 5.3669 DIHED = 2.4804 1-4 NB = 1.5863 1-4 EEL = -21.6816 VDWAALS = 869.8326 EELEC = -4852.0847 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 767 TIME(PS) = 0.767 TEMP(K) = 251.37 PRESS = 0.0 Etot = -2287.4277 EKtot = 926.8571 EPtot = -3214.2848 BOND = 666.4515 ANGLE = 4.8545 DIHED = 2.5147 1-4 NB = 1.6051 1-4 EEL = -21.8923 VDWAALS = 868.7284 EELEC = -4736.5468 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 768 TIME(PS) = 0.768 TEMP(K) = 250.94 PRESS = 0.0 Etot = -2205.9879 EKtot = 925.2763 EPtot = -3131.2642 BOND = 662.5217 ANGLE = 4.3921 DIHED = 2.5587 1-4 NB = 1.5838 1-4 EEL = -22.0699 VDWAALS = 867.7683 EELEC = -4648.0188 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 769 TIME(PS) = 0.769 TEMP(K) = 251.20 PRESS = 0.0 Etot = -2079.7076 EKtot = 926.2354 EPtot = -3005.9430 BOND = 659.7364 ANGLE = 4.1588 DIHED = 2.6057 1-4 NB = 1.5284 1-4 EEL = -22.1862 VDWAALS = 866.9073 EELEC = -4518.6933 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 770 TIME(PS) = 0.770 TEMP(K) = 251.33 PRESS = 0.0 Etot = -2198.3886 EKtot = 926.6951 EPtot = -3125.0837 BOND = 669.4942 ANGLE = 4.2196 DIHED = 2.6527 1-4 NB = 1.4398 1-4 EEL = -22.2206 VDWAALS = 865.9337 EELEC = -4646.6030 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 771 TIME(PS) = 0.771 TEMP(K) = 257.33 PRESS = 0.0 Etot = -2106.7037 EKtot = 948.8290 EPtot = -3055.5327 BOND = 654.0429 ANGLE = 4.5199 DIHED = 2.6943 1-4 NB = 1.3334 1-4 EEL = -22.1818 VDWAALS = 864.9293 EELEC = -4560.8706 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 772 TIME(PS) = 0.772 TEMP(K) = 255.29 PRESS = 0.0 Etot = -2128.2167 EKtot = 941.3091 EPtot = -3069.5258 BOND = 681.1144 ANGLE = 4.9107 DIHED = 2.7318 1-4 NB = 1.2222 1-4 EEL = -22.0734 VDWAALS = 864.1094 EELEC = -4601.5409 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 773 TIME(PS) = 0.773 TEMP(K) = 253.60 PRESS = 0.0 Etot = -2046.0654 EKtot = 935.0816 EPtot = -2981.1471 BOND = 695.0408 ANGLE = 5.2628 DIHED = 2.7666 1-4 NB = 1.1278 1-4 EEL = -21.9251 VDWAALS = 863.4863 EELEC = -4526.9064 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 774 TIME(PS) = 0.774 TEMP(K) = 256.31 PRESS = 0.0 Etot = -2072.8408 EKtot = 945.0574 EPtot = -3017.8983 BOND = 676.5548 ANGLE = 5.3971 DIHED = 2.8018 1-4 NB = 1.0590 1-4 EEL = -21.7350 VDWAALS = 863.2129 EELEC = -4545.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 775 TIME(PS) = 0.775 TEMP(K) = 253.58 PRESS = 0.0 Etot = -2104.0485 EKtot = 935.0059 EPtot = -3039.0543 BOND = 686.7557 ANGLE = 5.2451 DIHED = 2.8336 1-4 NB = 1.0181 1-4 EEL = -21.5057 VDWAALS = 863.0737 EELEC = -4576.4748 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 776 TIME(PS) = 0.776 TEMP(K) = 257.48 PRESS = 0.0 Etot = -2147.1967 EKtot = 949.3962 EPtot = -3096.5930 BOND = 662.2952 ANGLE = 4.8980 DIHED = 2.8654 1-4 NB = 1.0013 1-4 EEL = -21.2499 VDWAALS = 862.9024 EELEC = -4609.3055 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 777 TIME(PS) = 0.777 TEMP(K) = 256.53 PRESS = 0.0 Etot = -2116.2764 EKtot = 945.8984 EPtot = -3062.1748 BOND = 663.5074 ANGLE = 4.3730 DIHED = 2.9027 1-4 NB = 1.0010 1-4 EEL = -20.9389 VDWAALS = 862.5907 EELEC = -4575.6106 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 778 TIME(PS) = 0.778 TEMP(K) = 252.26 PRESS = 0.0 Etot = -2044.3217 EKtot = 930.1581 EPtot = -2974.4798 BOND = 678.6371 ANGLE = 3.8236 DIHED = 2.9409 1-4 NB = 1.0046 1-4 EEL = -20.5677 VDWAALS = 862.0629 EELEC = -4502.3812 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 779 TIME(PS) = 0.779 TEMP(K) = 257.90 PRESS = 0.0 Etot = -2262.0634 EKtot = 950.9212 EPtot = -3212.9846 BOND = 637.6932 ANGLE = 3.3726 DIHED = 2.9791 1-4 NB = 1.0069 1-4 EEL = -20.1538 VDWAALS = 861.3386 EELEC = -4699.2213 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 780 TIME(PS) = 0.780 TEMP(K) = 256.56 PRESS = 0.0 Etot = -2276.5650 EKtot = 946.0051 EPtot = -3222.5701 BOND = 637.9373 ANGLE = 3.1317 DIHED = 3.0120 1-4 NB = 0.9949 1-4 EEL = -19.7179 VDWAALS = 860.4265 EELEC = -4708.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 781 TIME(PS) = 0.781 TEMP(K) = 255.32 PRESS = 0.0 Etot = -2265.7263 EKtot = 941.4313 EPtot = -3207.1576 BOND = 646.1890 ANGLE = 3.0747 DIHED = 3.0402 1-4 NB = 0.9639 1-4 EEL = -19.2904 VDWAALS = 859.3912 EELEC = -4700.5262 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 782 TIME(PS) = 0.782 TEMP(K) = 255.61 PRESS = 0.0 Etot = -2352.8552 EKtot = 942.4831 EPtot = -3295.3383 BOND = 650.5725 ANGLE = 3.1302 DIHED = 3.0658 1-4 NB = 0.9169 1-4 EEL = -18.8931 VDWAALS = 858.3240 EELEC = -4792.4545 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 783 TIME(PS) = 0.783 TEMP(K) = 249.56 PRESS = 0.0 Etot = -2309.2749 EKtot = 920.1741 EPtot = -3229.4490 BOND = 685.8079 ANGLE = 3.1761 DIHED = 3.0895 1-4 NB = 0.8559 1-4 EEL = -18.5603 VDWAALS = 857.5727 EELEC = -4761.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 784 TIME(PS) = 0.784 TEMP(K) = 252.87 PRESS = 0.0 Etot = -2440.3299 EKtot = 932.4011 EPtot = -3372.7310 BOND = 664.9165 ANGLE = 3.1859 DIHED = 3.1100 1-4 NB = 0.7874 1-4 EEL = -18.3062 VDWAALS = 857.2382 EELEC = -4883.6628 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 785 TIME(PS) = 0.785 TEMP(K) = 254.43 PRESS = 0.0 Etot = -2624.5314 EKtot = 938.1281 EPtot = -3562.6595 BOND = 651.5673 ANGLE = 3.1403 DIHED = 3.1201 1-4 NB = 0.7220 1-4 EEL = -18.1487 VDWAALS = 857.1326 EELEC = -5060.1931 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 786 TIME(PS) = 0.786 TEMP(K) = 251.43 PRESS = 0.0 Etot = -2497.7479 EKtot = 927.0754 EPtot = -3424.8233 BOND = 668.9885 ANGLE = 3.0526 DIHED = 3.1170 1-4 NB = 0.6598 1-4 EEL = -18.0492 VDWAALS = 856.9848 EELEC = -4939.5768 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 787 TIME(PS) = 0.787 TEMP(K) = 255.90 PRESS = 0.0 Etot = -2426.0208 EKtot = 943.5745 EPtot = -3369.5954 BOND = 656.1396 ANGLE = 2.9020 DIHED = 3.0933 1-4 NB = 0.6055 1-4 EEL = -18.0107 VDWAALS = 856.5533 EELEC = -4870.8782 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 788 TIME(PS) = 0.788 TEMP(K) = 254.97 PRESS = 0.0 Etot = -2293.8192 EKtot = 940.1442 EPtot = -3233.9634 BOND = 677.9878 ANGLE = 2.7346 DIHED = 3.0544 1-4 NB = 0.5622 1-4 EEL = -18.0269 VDWAALS = 855.7650 EELEC = -4756.0405 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 789 TIME(PS) = 0.789 TEMP(K) = 254.42 PRESS = 0.0 Etot = -2372.4566 EKtot = 938.1118 EPtot = -3310.5684 BOND = 690.0249 ANGLE = 2.5616 DIHED = 3.0076 1-4 NB = 0.5312 1-4 EEL = -18.0715 VDWAALS = 854.5303 EELEC = -4843.1526 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 790 TIME(PS) = 0.790 TEMP(K) = 255.28 PRESS = 0.0 Etot = -2436.8226 EKtot = 941.2786 EPtot = -3378.1011 BOND = 683.6359 ANGLE = 2.4214 DIHED = 2.9624 1-4 NB = 0.5172 1-4 EEL = -18.1586 VDWAALS = 852.8713 EELEC = -4902.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 791 TIME(PS) = 0.791 TEMP(K) = 248.93 PRESS = 0.0 Etot = -2413.4875 EKtot = 917.8565 EPtot = -3331.3440 BOND = 712.3758 ANGLE = 2.2546 DIHED = 2.9223 1-4 NB = 0.5194 1-4 EEL = -18.2957 VDWAALS = 851.0196 EELEC = -4882.1399 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 792 TIME(PS) = 0.792 TEMP(K) = 251.76 PRESS = 0.0 Etot = -2308.5080 EKtot = 928.3086 EPtot = -3236.8167 BOND = 692.7601 ANGLE = 2.1171 DIHED = 2.8861 1-4 NB = 0.5346 1-4 EEL = -18.4874 VDWAALS = 849.0876 EELEC = -4765.7147 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 793 TIME(PS) = 0.793 TEMP(K) = 254.88 PRESS = 0.0 Etot = -2588.1762 EKtot = 939.7845 EPtot = -3527.9607 BOND = 671.7586 ANGLE = 2.0482 DIHED = 2.8451 1-4 NB = 0.5623 1-4 EEL = -18.7154 VDWAALS = 847.3198 EELEC = -5033.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 794 TIME(PS) = 0.794 TEMP(K) = 253.11 PRESS = 0.0 Etot = -2591.7068 EKtot = 933.2845 EPtot = -3524.9913 BOND = 670.2259 ANGLE = 2.0569 DIHED = 2.8042 1-4 NB = 0.6006 1-4 EEL = -18.9720 VDWAALS = 845.8190 EELEC = -5027.5259 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 795 TIME(PS) = 0.795 TEMP(K) = 255.52 PRESS = 0.0 Etot = -2418.1697 EKtot = 942.1477 EPtot = -3360.3175 BOND = 637.7773 ANGLE = 2.1030 DIHED = 2.7605 1-4 NB = 0.6467 1-4 EEL = -19.2285 VDWAALS = 844.4128 EELEC = -4828.7892 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 796 TIME(PS) = 0.796 TEMP(K) = 251.94 PRESS = 0.0 Etot = -2389.4294 EKtot = 928.9713 EPtot = -3318.4007 BOND = 642.4707 ANGLE = 2.2355 DIHED = 2.7211 1-4 NB = 0.6991 1-4 EEL = -19.4758 VDWAALS = 842.9126 EELEC = -4789.9638 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 797 TIME(PS) = 0.797 TEMP(K) = 251.41 PRESS = 0.0 Etot = -2459.3740 EKtot = 926.9938 EPtot = -3386.3678 BOND = 645.3911 ANGLE = 2.4219 DIHED = 2.6890 1-4 NB = 0.7542 1-4 EEL = -19.7053 VDWAALS = 841.0943 EELEC = -4859.0129 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 798 TIME(PS) = 0.798 TEMP(K) = 254.26 PRESS = 0.0 Etot = -2359.5885 EKtot = 937.5219 EPtot = -3297.1104 BOND = 637.6707 ANGLE = 2.5399 DIHED = 2.6630 1-4 NB = 0.8097 1-4 EEL = -19.8967 VDWAALS = 838.9672 EELEC = -4759.8643 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 799 TIME(PS) = 0.799 TEMP(K) = 247.77 PRESS = 0.0 Etot = -2268.7896 EKtot = 913.5707 EPtot = -3182.3603 BOND = 679.3357 ANGLE = 2.5372 DIHED = 2.6464 1-4 NB = 0.8574 1-4 EEL = -20.0557 VDWAALS = 836.7058 EELEC = -4684.3871 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 248.96 PRESS = 0.0 Etot = -2207.3938 EKtot = 917.9575 EPtot = -3125.3512 BOND = 676.6568 ANGLE = 2.3996 DIHED = 2.6375 1-4 NB = 0.9012 1-4 EEL = -20.1836 VDWAALS = 834.5519 EELEC = -4622.3148 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 801 TIME(PS) = 0.801 TEMP(K) = 251.33 PRESS = 0.0 Etot = -2230.9169 EKtot = 926.7008 EPtot = -3157.6178 BOND = 666.2808 ANGLE = 2.2256 DIHED = 2.6370 1-4 NB = 0.9374 1-4 EEL = -20.2885 VDWAALS = 832.6158 EELEC = -4642.0260 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 802 TIME(PS) = 0.802 TEMP(K) = 250.81 PRESS = 0.0 Etot = -2312.6664 EKtot = 924.7854 EPtot = -3237.4517 BOND = 673.7787 ANGLE = 2.0940 DIHED = 2.6456 1-4 NB = 0.9662 1-4 EEL = -20.3807 VDWAALS = 831.0055 EELEC = -4727.5610 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 803 TIME(PS) = 0.803 TEMP(K) = 254.79 PRESS = 0.0 Etot = -2277.9135 EKtot = 939.4521 EPtot = -3217.3656 BOND = 657.2463 ANGLE = 2.0938 DIHED = 2.6599 1-4 NB = 0.9906 1-4 EEL = -20.4662 VDWAALS = 829.5585 EELEC = -4689.4485 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 804 TIME(PS) = 0.804 TEMP(K) = 250.01 PRESS = 0.0 Etot = -2194.2457 EKtot = 921.8452 EPtot = -3116.0909 BOND = 681.9629 ANGLE = 2.2722 DIHED = 2.6824 1-4 NB = 1.0141 1-4 EEL = -20.5389 VDWAALS = 828.2058 EELEC = -4611.6894 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 805 TIME(PS) = 0.805 TEMP(K) = 249.83 PRESS = 0.0 Etot = -2193.1655 EKtot = 921.1697 EPtot = -3114.3352 BOND = 678.9663 ANGLE = 2.6259 DIHED = 2.7119 1-4 NB = 1.0434 1-4 EEL = -20.5990 VDWAALS = 826.8026 EELEC = -4605.8862 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 806 TIME(PS) = 0.806 TEMP(K) = 254.87 PRESS = 0.0 Etot = -2228.8746 EKtot = 939.7584 EPtot = -3168.6330 BOND = 648.9177 ANGLE = 3.0877 DIHED = 2.7456 1-4 NB = 1.0780 1-4 EEL = -20.6024 VDWAALS = 825.2558 EELEC = -4629.1154 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 807 TIME(PS) = 0.807 TEMP(K) = 252.53 PRESS = 0.0 Etot = -2333.8233 EKtot = 931.1381 EPtot = -3264.9613 BOND = 664.4343 ANGLE = 3.5556 DIHED = 2.7836 1-4 NB = 1.1290 1-4 EEL = -20.5642 VDWAALS = 823.5580 EELEC = -4739.8575 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 808 TIME(PS) = 0.808 TEMP(K) = 255.03 PRESS = 0.0 Etot = -2316.3886 EKtot = 940.3558 EPtot = -3256.7444 BOND = 659.3077 ANGLE = 3.9386 DIHED = 2.8239 1-4 NB = 1.1903 1-4 EEL = -20.4593 VDWAALS = 821.8439 EELEC = -4725.3896 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 809 TIME(PS) = 0.809 TEMP(K) = 255.87 PRESS = 0.0 Etot = -2177.9594 EKtot = 943.4605 EPtot = -3121.4199 BOND = 663.8741 ANGLE = 4.1960 DIHED = 2.8673 1-4 NB = 1.2650 1-4 EEL = -20.2805 VDWAALS = 820.5484 EELEC = -4593.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 810 TIME(PS) = 0.810 TEMP(K) = 256.20 PRESS = 0.0 Etot = -2197.3972 EKtot = 944.6818 EPtot = -3142.0789 BOND = 668.9172 ANGLE = 4.3283 DIHED = 2.9215 1-4 NB = 1.3516 1-4 EEL = -20.0619 VDWAALS = 819.9313 EELEC = -4619.4669 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 811 TIME(PS) = 0.811 TEMP(K) = 262.55 PRESS = 0.0 Etot = -2309.0067 EKtot = 968.0682 EPtot = -3277.0749 BOND = 634.0846 ANGLE = 4.4079 DIHED = 2.9889 1-4 NB = 1.4515 1-4 EEL = -19.8435 VDWAALS = 819.9656 EELEC = -4720.1300 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 812 TIME(PS) = 0.812 TEMP(K) = 258.13 PRESS = 0.0 Etot = -2423.0703 EKtot = 951.7675 EPtot = -3374.8377 BOND = 654.6811 ANGLE = 4.4410 DIHED = 3.0680 1-4 NB = 1.5577 1-4 EEL = -19.6450 VDWAALS = 820.3423 EELEC = -4839.2829 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 813 TIME(PS) = 0.813 TEMP(K) = 256.47 PRESS = 0.0 Etot = -2375.9850 EKtot = 945.6536 EPtot = -3321.6387 BOND = 665.1379 ANGLE = 4.4986 DIHED = 3.1683 1-4 NB = 1.6715 1-4 EEL = -19.4807 VDWAALS = 820.7933 EELEC = -4797.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 814 TIME(PS) = 0.814 TEMP(K) = 259.07 PRESS = 0.0 Etot = -2282.1825 EKtot = 955.2649 EPtot = -3237.4474 BOND = 661.0990 ANGLE = 4.6332 DIHED = 3.2841 1-4 NB = 1.7797 1-4 EEL = -19.3623 VDWAALS = 821.0057 EELEC = -4709.8869 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 815 TIME(PS) = 0.815 TEMP(K) = 256.85 PRESS = 0.0 Etot = -2128.6854 EKtot = 947.0685 EPtot = -3075.7540 BOND = 683.6202 ANGLE = 4.8500 DIHED = 3.4159 1-4 NB = 1.8741 1-4 EEL = -19.2641 VDWAALS = 820.9108 EELEC = -4571.1608 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 816 TIME(PS) = 0.816 TEMP(K) = 259.77 PRESS = 0.0 Etot = -2050.0785 EKtot = 957.8429 EPtot = -3007.9214 BOND = 669.6564 ANGLE = 5.1071 DIHED = 3.5598 1-4 NB = 1.9400 1-4 EEL = -19.1623 VDWAALS = 820.6031 EELEC = -4489.6255 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 817 TIME(PS) = 0.817 TEMP(K) = 257.85 PRESS = 0.0 Etot = -2108.8177 EKtot = 950.7430 EPtot = -3059.5607 BOND = 676.8405 ANGLE = 5.3192 DIHED = 3.7116 1-4 NB = 1.9640 1-4 EEL = -19.0538 VDWAALS = 820.0754 EELEC = -4548.4177 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 818 TIME(PS) = 0.818 TEMP(K) = 254.97 PRESS = 0.0 Etot = -2071.6485 EKtot = 940.1503 EPtot = -3011.7988 BOND = 692.4324 ANGLE = 5.4181 DIHED = 3.8606 1-4 NB = 1.9473 1-4 EEL = -18.9430 VDWAALS = 819.4886 EELEC = -4516.0030 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 819 TIME(PS) = 0.819 TEMP(K) = 258.16 PRESS = 0.0 Etot = -2098.9574 EKtot = 951.8803 EPtot = -3050.8376 BOND = 673.5633 ANGLE = 5.2998 DIHED = 3.9942 1-4 NB = 1.8826 1-4 EEL = -18.8360 VDWAALS = 819.1587 EELEC = -4535.9002 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 820 TIME(PS) = 0.820 TEMP(K) = 252.86 PRESS = 0.0 Etot = -2187.3297 EKtot = 932.3401 EPtot = -3119.6698 BOND = 692.7084 ANGLE = 4.8724 DIHED = 4.1042 1-4 NB = 1.7750 1-4 EEL = -18.7661 VDWAALS = 819.2693 EELEC = -4623.6330 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 821 TIME(PS) = 0.821 TEMP(K) = 250.56 PRESS = 0.0 Etot = -2188.1303 EKtot = 923.8646 EPtot = -3111.9949 BOND = 687.9101 ANGLE = 4.1872 DIHED = 4.1902 1-4 NB = 1.6391 1-4 EEL = -18.7538 VDWAALS = 819.9483 EELEC = -4611.1159 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 822 TIME(PS) = 0.822 TEMP(K) = 251.05 PRESS = 0.0 Etot = -2135.4930 EKtot = 925.6669 EPtot = -3061.1599 BOND = 665.7987 ANGLE = 3.3314 DIHED = 4.2361 1-4 NB = 1.4917 1-4 EEL = -18.8132 VDWAALS = 820.7115 EELEC = -4537.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 823 TIME(PS) = 0.823 TEMP(K) = 248.63 PRESS = 0.0 Etot = -2378.4891 EKtot = 916.7710 EPtot = -3295.2602 BOND = 664.4852 ANGLE = 2.5257 DIHED = 4.2414 1-4 NB = 1.3502 1-4 EEL = -18.9325 VDWAALS = 821.2756 EELEC = -4770.2057 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 824 TIME(PS) = 0.824 TEMP(K) = 253.96 PRESS = 0.0 Etot = -2306.1398 EKtot = 936.4274 EPtot = -3242.5672 BOND = 630.1725 ANGLE = 1.9630 DIHED = 4.2124 1-4 NB = 1.2309 1-4 EEL = -19.1190 VDWAALS = 821.6554 EELEC = -4682.6826 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 825 TIME(PS) = 0.825 TEMP(K) = 251.95 PRESS = 0.0 Etot = -2291.5166 EKtot = 928.9978 EPtot = -3220.5144 BOND = 639.1141 ANGLE = 1.8759 DIHED = 4.1591 1-4 NB = 1.1294 1-4 EEL = -19.3427 VDWAALS = 821.9619 EELEC = -4669.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 826 TIME(PS) = 0.826 TEMP(K) = 247.21 PRESS = 0.0 Etot = -2259.5730 EKtot = 911.5263 EPtot = -3171.0993 BOND = 661.8977 ANGLE = 2.3416 DIHED = 4.0744 1-4 NB = 1.0466 1-4 EEL = -19.5751 VDWAALS = 822.2426 EELEC = -4643.1272 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 827 TIME(PS) = 0.827 TEMP(K) = 250.08 PRESS = 0.0 Etot = -2312.1247 EKtot = 922.1182 EPtot = -3234.2429 BOND = 643.3830 ANGLE = 3.2486 DIHED = 3.9658 1-4 NB = 0.9771 1-4 EEL = -19.7782 VDWAALS = 822.6526 EELEC = -4688.6918 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 828 TIME(PS) = 0.828 TEMP(K) = 247.81 PRESS = 0.0 Etot = -2450.9599 EKtot = 913.7421 EPtot = -3364.7020 BOND = 655.8297 ANGLE = 4.4444 DIHED = 3.8461 1-4 NB = 0.9150 1-4 EEL = -19.9275 VDWAALS = 823.0809 EELEC = -4832.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 829 TIME(PS) = 0.829 TEMP(K) = 250.22 PRESS = 0.0 Etot = -2487.2159 EKtot = 922.6287 EPtot = -3409.8446 BOND = 649.0876 ANGLE = 5.5905 DIHED = 3.7228 1-4 NB = 0.8635 1-4 EEL = -20.0062 VDWAALS = 823.6129 EELEC = -4872.7157 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 830 TIME(PS) = 0.830 TEMP(K) = 252.14 PRESS = 0.0 Etot = -2647.2848 EKtot = 929.6913 EPtot = -3576.9761 BOND = 650.3304 ANGLE = 6.4196 DIHED = 3.5931 1-4 NB = 0.8241 1-4 EEL = -20.0233 VDWAALS = 824.3877 EELEC = -5042.5078 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 831 TIME(PS) = 0.831 TEMP(K) = 248.70 PRESS = 0.0 Etot = -2583.8078 EKtot = 917.0102 EPtot = -3500.8180 BOND = 680.8799 ANGLE = 6.7316 DIHED = 3.4695 1-4 NB = 0.8010 1-4 EEL = -20.0070 VDWAALS = 825.4450 EELEC = -4998.1381 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 832 TIME(PS) = 0.832 TEMP(K) = 254.47 PRESS = 0.0 Etot = -2530.6397 EKtot = 938.2747 EPtot = -3468.9144 BOND = 660.1806 ANGLE = 6.4885 DIHED = 3.3567 1-4 NB = 0.7993 1-4 EEL = -19.9922 VDWAALS = 826.5092 EELEC = -4946.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 833 TIME(PS) = 0.833 TEMP(K) = 254.66 PRESS = 0.0 Etot = -2555.5309 EKtot = 938.9874 EPtot = -3494.5183 BOND = 664.5162 ANGLE = 5.7571 DIHED = 3.2608 1-4 NB = 0.8195 1-4 EEL = -19.9921 VDWAALS = 827.2643 EELEC = -4976.1441 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 834 TIME(PS) = 0.834 TEMP(K) = 252.33 PRESS = 0.0 Etot = -2525.6928 EKtot = 930.3826 EPtot = -3456.0754 BOND = 682.1469 ANGLE = 4.7575 DIHED = 3.1898 1-4 NB = 0.8615 1-4 EEL = -20.0240 VDWAALS = 827.5986 EELEC = -4954.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 835 TIME(PS) = 0.835 TEMP(K) = 254.77 PRESS = 0.0 Etot = -2395.3263 EKtot = 939.4134 EPtot = -3334.7397 BOND = 680.6375 ANGLE = 3.7597 DIHED = 3.1433 1-4 NB = 0.9166 1-4 EEL = -20.0535 VDWAALS = 827.9015 EELEC = -4831.0448 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 836 TIME(PS) = 0.836 TEMP(K) = 252.05 PRESS = 0.0 Etot = -2427.5176 EKtot = 929.3642 EPtot = -3356.8818 BOND = 706.3544 ANGLE = 3.0464 DIHED = 3.1274 1-4 NB = 0.9749 1-4 EEL = -20.0752 VDWAALS = 828.3058 EELEC = -4878.6155 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 837 TIME(PS) = 0.837 TEMP(K) = 256.36 PRESS = 0.0 Etot = -2393.8685 EKtot = 945.2581 EPtot = -3339.1266 BOND = 685.9798 ANGLE = 2.7481 DIHED = 3.1419 1-4 NB = 1.0231 1-4 EEL = -20.0868 VDWAALS = 829.0231 EELEC = -4840.9557 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 838 TIME(PS) = 0.838 TEMP(K) = 260.19 PRESS = 0.0 Etot = -2620.6969 EKtot = 959.3981 EPtot = -3580.0950 BOND = 658.1794 ANGLE = 2.8319 DIHED = 3.1806 1-4 NB = 1.0515 1-4 EEL = -20.0843 VDWAALS = 829.7943 EELEC = -5055.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 839 TIME(PS) = 0.839 TEMP(K) = 256.02 PRESS = 0.0 Etot = -2657.4349 EKtot = 943.9939 EPtot = -3601.4288 BOND = 666.6636 ANGLE = 3.1598 DIHED = 3.2382 1-4 NB = 1.0552 1-4 EEL = -20.0678 VDWAALS = 830.5715 EELEC = -5086.0493 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 840 TIME(PS) = 0.840 TEMP(K) = 258.59 PRESS = 0.0 Etot = -2687.0983 EKtot = 953.4959 EPtot = -3640.5942 BOND = 645.2383 ANGLE = 3.5581 DIHED = 3.2970 1-4 NB = 1.0391 1-4 EEL = -20.0577 VDWAALS = 831.3652 EELEC = -5105.0341 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 841 TIME(PS) = 0.841 TEMP(K) = 256.57 PRESS = 0.0 Etot = -2582.8520 EKtot = 946.0414 EPtot = -3528.8935 BOND = 657.7564 ANGLE = 3.8753 DIHED = 3.3536 1-4 NB = 1.0062 1-4 EEL = -20.0703 VDWAALS = 832.2313 EELEC = -5007.0460 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 842 TIME(PS) = 0.842 TEMP(K) = 254.91 PRESS = 0.0 Etot = -2718.6327 EKtot = 939.9156 EPtot = -3658.5483 BOND = 669.1864 ANGLE = 4.0515 DIHED = 3.3955 1-4 NB = 0.9731 1-4 EEL = -20.1184 VDWAALS = 832.9099 EELEC = -5148.9464 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 843 TIME(PS) = 0.843 TEMP(K) = 258.27 PRESS = 0.0 Etot = -2798.6928 EKtot = 952.3179 EPtot = -3751.0106 BOND = 649.1052 ANGLE = 4.0614 DIHED = 3.4211 1-4 NB = 0.9389 1-4 EEL = -20.1990 VDWAALS = 833.3695 EELEC = -5221.7077 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 844 TIME(PS) = 0.844 TEMP(K) = 254.63 PRESS = 0.0 Etot = -2900.6041 EKtot = 938.8733 EPtot = -3839.4774 BOND = 664.9751 ANGLE = 3.9501 DIHED = 3.4281 1-4 NB = 0.9087 1-4 EEL = -20.2941 VDWAALS = 833.5039 EELEC = -5325.9493 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 845 TIME(PS) = 0.845 TEMP(K) = 258.22 PRESS = 0.0 Etot = -2958.4952 EKtot = 952.1027 EPtot = -3910.5980 BOND = 648.4879 ANGLE = 3.8606 DIHED = 3.4196 1-4 NB = 0.8811 1-4 EEL = -20.3878 VDWAALS = 833.4901 EELEC = -5380.3496 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 846 TIME(PS) = 0.846 TEMP(K) = 261.43 PRESS = 0.0 Etot = -2945.3764 EKtot = 963.9418 EPtot = -3909.3182 BOND = 642.3746 ANGLE = 3.8849 DIHED = 3.4054 1-4 NB = 0.8506 1-4 EEL = -20.4530 VDWAALS = 833.4954 EELEC = -5372.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 847 TIME(PS) = 0.847 TEMP(K) = 256.63 PRESS = 0.0 Etot = -2813.5182 EKtot = 946.2507 EPtot = -3759.7688 BOND = 675.4314 ANGLE = 4.1273 DIHED = 3.3866 1-4 NB = 0.8128 1-4 EEL = -20.4793 VDWAALS = 833.5653 EELEC = -5256.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 848 TIME(PS) = 0.848 TEMP(K) = 257.36 PRESS = 0.0 Etot = -2878.2591 EKtot = 948.9401 EPtot = -3827.1991 BOND = 667.7331 ANGLE = 4.5930 DIHED = 3.3612 1-4 NB = 0.7749 1-4 EEL = -20.4576 VDWAALS = 833.7216 EELEC = -5316.9253 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 849 TIME(PS) = 0.849 TEMP(K) = 253.26 PRESS = 0.0 Etot = -2752.5742 EKtot = 933.8358 EPtot = -3686.4100 BOND = 679.4968 ANGLE = 5.2935 DIHED = 3.3347 1-4 NB = 0.7364 1-4 EEL = -20.4071 VDWAALS = 834.0167 EELEC = -5188.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 850 TIME(PS) = 0.850 TEMP(K) = 252.98 PRESS = 0.0 Etot = -2788.6524 EKtot = 932.8137 EPtot = -3721.4661 BOND = 677.5707 ANGLE = 6.0991 DIHED = 3.3098 1-4 NB = 0.6971 1-4 EEL = -20.3299 VDWAALS = 834.2721 EELEC = -5223.0849 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 851 TIME(PS) = 0.851 TEMP(K) = 258.10 PRESS = 0.0 Etot = -2893.4026 EKtot = 951.6808 EPtot = -3845.0835 BOND = 659.3531 ANGLE = 6.9085 DIHED = 3.2851 1-4 NB = 0.6589 1-4 EEL = -20.2510 VDWAALS = 834.4989 EELEC = -5329.5371 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 852 TIME(PS) = 0.852 TEMP(K) = 253.29 PRESS = 0.0 Etot = -2777.5841 EKtot = 933.9514 EPtot = -3711.5354 BOND = 694.6363 ANGLE = 7.5264 DIHED = 3.2625 1-4 NB = 0.6243 1-4 EEL = -20.1943 VDWAALS = 834.7705 EELEC = -5232.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 853 TIME(PS) = 0.853 TEMP(K) = 255.04 PRESS = 0.0 Etot = -2632.5397 EKtot = 940.3798 EPtot = -3572.9195 BOND = 686.4836 ANGLE = 7.7618 DIHED = 3.2453 1-4 NB = 0.5976 1-4 EEL = -20.1502 VDWAALS = 835.0392 EELEC = -5085.8967 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 854 TIME(PS) = 0.854 TEMP(K) = 256.31 PRESS = 0.0 Etot = -2442.1148 EKtot = 945.0628 EPtot = -3387.1776 BOND = 669.9532 ANGLE = 7.5817 DIHED = 3.2390 1-4 NB = 0.5848 1-4 EEL = -20.1516 VDWAALS = 835.2173 EELEC = -4883.6019 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 855 TIME(PS) = 0.855 TEMP(K) = 253.18 PRESS = 0.0 Etot = -2600.4071 EKtot = 933.5307 EPtot = -3533.9378 BOND = 673.9791 ANGLE = 7.0298 DIHED = 3.2458 1-4 NB = 0.5872 1-4 EEL = -20.1899 VDWAALS = 835.2147 EELEC = -5033.8045 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 856 TIME(PS) = 0.856 TEMP(K) = 256.48 PRESS = 0.0 Etot = -2610.3669 EKtot = 945.7114 EPtot = -3556.0783 BOND = 650.0102 ANGLE = 6.2621 DIHED = 3.2663 1-4 NB = 0.6010 1-4 EEL = -20.2421 VDWAALS = 835.0400 EELEC = -5031.0160 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 857 TIME(PS) = 0.857 TEMP(K) = 251.63 PRESS = 0.0 Etot = -2601.7570 EKtot = 927.8075 EPtot = -3529.5645 BOND = 679.3662 ANGLE = 5.4404 DIHED = 3.2961 1-4 NB = 0.6296 1-4 EEL = -20.3210 VDWAALS = 834.9176 EELEC = -5032.8934 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 858 TIME(PS) = 0.858 TEMP(K) = 250.38 PRESS = 0.0 Etot = -2746.8331 EKtot = 923.2128 EPtot = -3670.0459 BOND = 690.8369 ANGLE = 4.7254 DIHED = 3.3251 1-4 NB = 0.6738 1-4 EEL = -20.4252 VDWAALS = 835.0479 EELEC = -5184.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 859 TIME(PS) = 0.859 TEMP(K) = 257.13 PRESS = 0.0 Etot = -2646.8005 EKtot = 948.0963 EPtot = -3594.8968 BOND = 650.8356 ANGLE = 4.2388 DIHED = 3.3543 1-4 NB = 0.7276 1-4 EEL = -20.5533 VDWAALS = 835.6366 EELEC = -5069.1364 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 860 TIME(PS) = 0.860 TEMP(K) = 254.73 PRESS = 0.0 Etot = -2590.5696 EKtot = 939.2483 EPtot = -3529.8179 BOND = 657.9770 ANGLE = 3.9208 DIHED = 3.3766 1-4 NB = 0.7913 1-4 EEL = -20.7181 VDWAALS = 836.4925 EELEC = -5011.6580 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 861 TIME(PS) = 0.861 TEMP(K) = 257.06 PRESS = 0.0 Etot = -2544.0000 EKtot = 947.8293 EPtot = -3491.8293 BOND = 646.5865 ANGLE = 3.7550 DIHED = 3.3857 1-4 NB = 0.8634 1-4 EEL = -20.9177 VDWAALS = 837.4516 EELEC = -4962.9538 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 862 TIME(PS) = 0.862 TEMP(K) = 256.12 PRESS = 0.0 Etot = -2273.9440 EKtot = 944.3809 EPtot = -3218.3249 BOND = 658.5759 ANGLE = 3.6768 DIHED = 3.3764 1-4 NB = 0.9419 1-4 EEL = -21.1501 VDWAALS = 838.2852 EELEC = -4702.0310 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 863 TIME(PS) = 0.863 TEMP(K) = 250.34 PRESS = 0.0 Etot = -2243.8256 EKtot = 923.0728 EPtot = -3166.8984 BOND = 697.0893 ANGLE = 3.6621 DIHED = 3.3525 1-4 NB = 1.0268 1-4 EEL = -21.3946 VDWAALS = 838.9690 EELEC = -4689.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 864 TIME(PS) = 0.864 TEMP(K) = 254.53 PRESS = 0.0 Etot = -2337.8970 EKtot = 938.5273 EPtot = -3276.4243 BOND = 672.8172 ANGLE = 3.6700 DIHED = 3.3110 1-4 NB = 1.1176 1-4 EEL = -21.6344 VDWAALS = 839.4474 EELEC = -4775.1532 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 865 TIME(PS) = 0.865 TEMP(K) = 250.86 PRESS = 0.0 Etot = -2364.4507 EKtot = 924.9973 EPtot = -3289.4480 BOND = 682.0654 ANGLE = 3.6601 DIHED = 3.2604 1-4 NB = 1.2145 1-4 EEL = -21.8269 VDWAALS = 839.9004 EELEC = -4797.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 866 TIME(PS) = 0.866 TEMP(K) = 248.88 PRESS = 0.0 Etot = -2391.4168 EKtot = 917.6817 EPtot = -3309.0984 BOND = 686.9241 ANGLE = 3.5504 DIHED = 3.2040 1-4 NB = 1.2975 1-4 EEL = -21.9259 VDWAALS = 840.2804 EELEC = -4822.4289 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 867 TIME(PS) = 0.867 TEMP(K) = 253.65 PRESS = 0.0 Etot = -2540.7024 EKtot = 935.2782 EPtot = -3475.9805 BOND = 666.9658 ANGLE = 3.3902 DIHED = 3.1529 1-4 NB = 1.3547 1-4 EEL = -21.9322 VDWAALS = 840.6738 EELEC = -4969.5856 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 868 TIME(PS) = 0.868 TEMP(K) = 250.67 PRESS = 0.0 Etot = -2587.9502 EKtot = 924.2901 EPtot = -3512.2402 BOND = 693.8287 ANGLE = 3.1924 DIHED = 3.1104 1-4 NB = 1.3736 1-4 EEL = -21.8293 VDWAALS = 841.1835 EELEC = -5033.0994 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 869 TIME(PS) = 0.869 TEMP(K) = 253.85 PRESS = 0.0 Etot = -2514.8471 EKtot = 936.0225 EPtot = -3450.8696 BOND = 674.8864 ANGLE = 3.0473 DIHED = 3.0747 1-4 NB = 1.3429 1-4 EEL = -21.6259 VDWAALS = 841.9447 EELEC = -4953.5397 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 870 TIME(PS) = 0.870 TEMP(K) = 251.53 PRESS = 0.0 Etot = -2685.4847 EKtot = 927.4397 EPtot = -3612.9244 BOND = 668.7300 ANGLE = 3.0663 DIHED = 3.0428 1-4 NB = 1.2624 1-4 EEL = -21.3392 VDWAALS = 842.9038 EELEC = -5110.5904 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 871 TIME(PS) = 0.871 TEMP(K) = 245.42 PRESS = 0.0 Etot = -2789.2840 EKtot = 904.9214 EPtot = -3694.2053 BOND = 680.5239 ANGLE = 3.3519 DIHED = 3.0084 1-4 NB = 1.1543 1-4 EEL = -21.0014 VDWAALS = 843.8942 EELEC = -5205.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 872 TIME(PS) = 0.872 TEMP(K) = 249.53 PRESS = 0.0 Etot = -2861.6023 EKtot = 920.0738 EPtot = -3781.6762 BOND = 648.5705 ANGLE = 3.9275 DIHED = 2.9721 1-4 NB = 1.0365 1-4 EEL = -20.6562 VDWAALS = 844.7011 EELEC = -5262.2276 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 873 TIME(PS) = 0.873 TEMP(K) = 245.54 PRESS = 0.0 Etot = -2871.4906 EKtot = 905.3610 EPtot = -3776.8515 BOND = 669.0268 ANGLE = 4.6990 DIHED = 2.9345 1-4 NB = 0.9303 1-4 EEL = -20.3306 VDWAALS = 845.2493 EELEC = -5279.3607 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 874 TIME(PS) = 0.874 TEMP(K) = 244.62 PRESS = 0.0 Etot = -2876.3988 EKtot = 901.9670 EPtot = -3778.3658 BOND = 673.8137 ANGLE = 5.4450 DIHED = 2.8895 1-4 NB = 0.8381 1-4 EEL = -20.0513 VDWAALS = 845.6309 EELEC = -5286.9316 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 875 TIME(PS) = 0.875 TEMP(K) = 248.81 PRESS = 0.0 Etot = -2885.2007 EKtot = 917.4119 EPtot = -3802.6127 BOND = 645.2012 ANGLE = 6.0099 DIHED = 2.8498 1-4 NB = 0.7684 1-4 EEL = -19.8360 VDWAALS = 845.5844 EELEC = -5283.1903 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 876 TIME(PS) = 0.876 TEMP(K) = 246.55 PRESS = 0.0 Etot = -2871.6266 EKtot = 909.0936 EPtot = -3780.7201 BOND = 653.9822 ANGLE = 6.2544 DIHED = 2.8134 1-4 NB = 0.7196 1-4 EEL = -19.6743 VDWAALS = 845.3666 EELEC = -5270.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 877 TIME(PS) = 0.877 TEMP(K) = 252.22 PRESS = 0.0 Etot = -3002.2870 EKtot = 929.9850 EPtot = -3932.2720 BOND = 630.3779 ANGLE = 6.0766 DIHED = 2.7875 1-4 NB = 0.6896 1-4 EEL = -19.5708 VDWAALS = 844.8990 EELEC = -5397.5318 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 878 TIME(PS) = 0.878 TEMP(K) = 251.37 PRESS = 0.0 Etot = -3118.1591 EKtot = 926.8599 EPtot = -4045.0190 BOND = 649.0497 ANGLE = 5.5844 DIHED = 2.7705 1-4 NB = 0.6773 1-4 EEL = -19.5128 VDWAALS = 844.2922 EELEC = -5527.8803 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 879 TIME(PS) = 0.879 TEMP(K) = 246.23 PRESS = 0.0 Etot = -3211.3061 EKtot = 907.9049 EPtot = -4119.2110 BOND = 692.6372 ANGLE = 4.9887 DIHED = 2.7630 1-4 NB = 0.6736 1-4 EEL = -19.4881 VDWAALS = 843.5524 EELEC = -5644.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 880 TIME(PS) = 0.880 TEMP(K) = 251.88 PRESS = 0.0 Etot = -3120.9389 EKtot = 928.7327 EPtot = -4049.6716 BOND = 671.1787 ANGLE = 4.4353 DIHED = 2.7705 1-4 NB = 0.6754 1-4 EEL = -19.4790 VDWAALS = 842.6622 EELEC = -5551.9147 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 881 TIME(PS) = 0.881 TEMP(K) = 251.38 PRESS = 0.0 Etot = -3127.7999 EKtot = 926.9095 EPtot = -4054.7094 BOND = 676.7419 ANGLE = 4.0782 DIHED = 2.7863 1-4 NB = 0.6840 1-4 EEL = -19.4753 VDWAALS = 841.6381 EELEC = -5561.1625 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 882 TIME(PS) = 0.882 TEMP(K) = 254.52 PRESS = 0.0 Etot = -2998.3280 EKtot = 938.4784 EPtot = -3936.8064 BOND = 666.4400 ANGLE = 3.9345 DIHED = 2.8075 1-4 NB = 0.7007 1-4 EEL = -19.4680 VDWAALS = 840.4869 EELEC = -5431.7079 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 883 TIME(PS) = 0.883 TEMP(K) = 259.05 PRESS = 0.0 Etot = -3023.1102 EKtot = 955.1612 EPtot = -3978.2714 BOND = 656.6089 ANGLE = 3.9512 DIHED = 2.8327 1-4 NB = 0.7243 1-4 EEL = -19.4624 VDWAALS = 839.3213 EELEC = -5462.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 884 TIME(PS) = 0.884 TEMP(K) = 255.33 PRESS = 0.0 Etot = -2914.2318 EKtot = 941.4640 EPtot = -3855.6958 BOND = 694.7395 ANGLE = 4.0512 DIHED = 2.8539 1-4 NB = 0.7583 1-4 EEL = -19.4545 VDWAALS = 838.1526 EELEC = -5376.7969 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 885 TIME(PS) = 0.885 TEMP(K) = 260.91 PRESS = 0.0 Etot = -2935.8145 EKtot = 962.0295 EPtot = -3897.8439 BOND = 676.0812 ANGLE = 4.2009 DIHED = 2.8718 1-4 NB = 0.8020 1-4 EEL = -19.4450 VDWAALS = 837.2865 EELEC = -5399.6414 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 886 TIME(PS) = 0.886 TEMP(K) = 261.93 PRESS = 0.0 Etot = -3044.1905 EKtot = 965.8010 EPtot = -4009.9915 BOND = 668.4615 ANGLE = 4.3286 DIHED = 2.8851 1-4 NB = 0.8513 1-4 EEL = -19.4197 VDWAALS = 836.8279 EELEC = -5503.9262 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 887 TIME(PS) = 0.887 TEMP(K) = 257.64 PRESS = 0.0 Etot = -2915.5296 EKtot = 949.9674 EPtot = -3865.4971 BOND = 682.6052 ANGLE = 4.3937 DIHED = 2.8951 1-4 NB = 0.9059 1-4 EEL = -19.3888 VDWAALS = 836.7607 EELEC = -5373.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 888 TIME(PS) = 0.888 TEMP(K) = 260.65 PRESS = 0.0 Etot = -2751.9529 EKtot = 961.0764 EPtot = -3713.0293 BOND = 664.0595 ANGLE = 4.5522 DIHED = 2.9057 1-4 NB = 0.9707 1-4 EEL = -19.3482 VDWAALS = 837.0631 EELEC = -5203.2324 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 889 TIME(PS) = 0.889 TEMP(K) = 257.83 PRESS = 0.0 Etot = -2603.0897 EKtot = 950.6751 EPtot = -3553.7648 BOND = 686.1094 ANGLE = 4.8518 DIHED = 2.9110 1-4 NB = 1.0481 1-4 EEL = -19.2962 VDWAALS = 837.6601 EELEC = -5067.0491 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 890 TIME(PS) = 0.890 TEMP(K) = 261.40 PRESS = 0.0 Etot = -2573.8520 EKtot = 963.8357 EPtot = -3537.6877 BOND = 674.2788 ANGLE = 5.2203 DIHED = 2.9130 1-4 NB = 1.1395 1-4 EEL = -19.2487 VDWAALS = 838.3343 EELEC = -5040.3249 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 891 TIME(PS) = 0.891 TEMP(K) = 265.84 PRESS = 0.0 Etot = -2651.1568 EKtot = 980.2320 EPtot = -3631.3888 BOND = 644.8465 ANGLE = 5.6182 DIHED = 2.9127 1-4 NB = 1.2435 1-4 EEL = -19.2221 VDWAALS = 839.0731 EELEC = -5105.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 892 TIME(PS) = 0.892 TEMP(K) = 259.85 PRESS = 0.0 Etot = -2665.9193 EKtot = 958.1220 EPtot = -3624.0414 BOND = 663.4620 ANGLE = 5.8468 DIHED = 2.9085 1-4 NB = 1.3510 1-4 EEL = -19.2381 VDWAALS = 839.8070 EELEC = -5118.1785 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 893 TIME(PS) = 0.893 TEMP(K) = 261.92 PRESS = 0.0 Etot = -2567.5052 EKtot = 965.7587 EPtot = -3533.2639 BOND = 644.6590 ANGLE = 5.8219 DIHED = 2.8966 1-4 NB = 1.4466 1-4 EEL = -19.3145 VDWAALS = 840.3858 EELEC = -5009.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 894 TIME(PS) = 0.894 TEMP(K) = 259.89 PRESS = 0.0 Etot = -2349.6948 EKtot = 958.2777 EPtot = -3307.9725 BOND = 659.4743 ANGLE = 5.5424 DIHED = 2.8832 1-4 NB = 1.5266 1-4 EEL = -19.4528 VDWAALS = 840.7928 EELEC = -4798.7389 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 895 TIME(PS) = 0.895 TEMP(K) = 256.17 PRESS = 0.0 Etot = -2335.8504 EKtot = 944.5747 EPtot = -3280.4251 BOND = 687.7663 ANGLE = 5.0684 DIHED = 2.8707 1-4 NB = 1.5734 1-4 EEL = -19.6440 VDWAALS = 841.1145 EELEC = -4799.1743 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 896 TIME(PS) = 0.896 TEMP(K) = 259.76 PRESS = 0.0 Etot = -2409.1688 EKtot = 957.7959 EPtot = -3366.9647 BOND = 668.5014 ANGLE = 4.5848 DIHED = 2.8578 1-4 NB = 1.5919 1-4 EEL = -19.8777 VDWAALS = 841.5722 EELEC = -4866.1951 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 897 TIME(PS) = 0.897 TEMP(K) = 254.77 PRESS = 0.0 Etot = -2343.9513 EKtot = 939.4080 EPtot = -3283.3593 BOND = 685.2401 ANGLE = 4.1997 DIHED = 2.8456 1-4 NB = 1.5921 1-4 EEL = -20.1210 VDWAALS = 842.2758 EELEC = -4799.3917 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 898 TIME(PS) = 0.898 TEMP(K) = 256.27 PRESS = 0.0 Etot = -2298.4306 EKtot = 944.9322 EPtot = -3243.3627 BOND = 667.0528 ANGLE = 4.0165 DIHED = 2.8389 1-4 NB = 1.5828 1-4 EEL = -20.3510 VDWAALS = 843.1871 EELEC = -4741.6899 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 899 TIME(PS) = 0.899 TEMP(K) = 258.76 PRESS = 0.0 Etot = -2327.4600 EKtot = 954.0969 EPtot = -3281.5569 BOND = 652.0551 ANGLE = 4.0577 DIHED = 2.8364 1-4 NB = 1.5754 1-4 EEL = -20.5866 VDWAALS = 844.3282 EELEC = -4765.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 0.900 TEMP(K) = 253.01 PRESS = 0.0 Etot = -2517.3683 EKtot = 932.9047 EPtot = -3450.2730 BOND = 684.8120 ANGLE = 4.3659 DIHED = 2.8390 1-4 NB = 1.5746 1-4 EEL = -20.7986 VDWAALS = 845.6455 EELEC = -4968.7113 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 901 TIME(PS) = 0.901 TEMP(K) = 255.17 PRESS = 0.0 Etot = -2330.7150 EKtot = 940.8625 EPtot = -3271.5775 BOND = 671.2212 ANGLE = 4.8159 DIHED = 2.8436 1-4 NB = 1.5747 1-4 EEL = -20.9650 VDWAALS = 847.0832 EELEC = -4778.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 902 TIME(PS) = 0.902 TEMP(K) = 252.12 PRESS = 0.0 Etot = -2165.2432 EKtot = 929.6358 EPtot = -3094.8790 BOND = 678.6735 ANGLE = 5.2448 DIHED = 2.8524 1-4 NB = 1.5644 1-4 EEL = -21.0460 VDWAALS = 848.6681 EELEC = -4610.8360 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 903 TIME(PS) = 0.903 TEMP(K) = 249.86 PRESS = 0.0 Etot = -2220.1374 EKtot = 921.2899 EPtot = -3141.4273 BOND = 682.1728 ANGLE = 5.6165 DIHED = 2.8643 1-4 NB = 1.5412 1-4 EEL = -21.0550 VDWAALS = 850.5413 EELEC = -4663.1085 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 904 TIME(PS) = 0.904 TEMP(K) = 254.97 PRESS = 0.0 Etot = -1995.7398 EKtot = 940.1219 EPtot = -2935.8617 BOND = 652.3694 ANGLE = 5.8388 DIHED = 2.8822 1-4 NB = 1.5048 1-4 EEL = -20.9686 VDWAALS = 852.5914 EELEC = -4430.0796 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 905 TIME(PS) = 0.905 TEMP(K) = 250.91 PRESS = 0.0 Etot = -2010.8434 EKtot = 925.1739 EPtot = -2936.0173 BOND = 678.5228 ANGLE = 5.7344 DIHED = 2.9074 1-4 NB = 1.4513 1-4 EEL = -20.7529 VDWAALS = 854.6956 EELEC = -4458.5759 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 906 TIME(PS) = 0.906 TEMP(K) = 253.37 PRESS = 0.0 Etot = -2060.9457 EKtot = 934.2326 EPtot = -2995.1783 BOND = 670.3509 ANGLE = 5.3311 DIHED = 2.9438 1-4 NB = 1.3855 1-4 EEL = -20.4260 VDWAALS = 856.8076 EELEC = -4511.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 907 TIME(PS) = 0.907 TEMP(K) = 257.80 PRESS = 0.0 Etot = -2113.1917 EKtot = 950.5664 EPtot = -3063.7580 BOND = 643.5519 ANGLE = 4.7173 DIHED = 2.9900 1-4 NB = 1.3144 1-4 EEL = -20.0265 VDWAALS = 858.7109 EELEC = -4555.0161 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 908 TIME(PS) = 0.908 TEMP(K) = 254.08 PRESS = 0.0 Etot = -2242.9561 EKtot = 936.8487 EPtot = -3179.8048 BOND = 656.4080 ANGLE = 3.9640 DIHED = 3.0423 1-4 NB = 1.2499 1-4 EEL = -19.5645 VDWAALS = 860.1068 EELEC = -4685.0114 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 909 TIME(PS) = 0.909 TEMP(K) = 257.20 PRESS = 0.0 Etot = -2326.2495 EKtot = 948.3703 EPtot = -3274.6198 BOND = 639.5319 ANGLE = 3.2269 DIHED = 3.0991 1-4 NB = 1.1971 1-4 EEL = -19.0901 VDWAALS = 860.7732 EELEC = -4763.3579 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 910 TIME(PS) = 0.910 TEMP(K) = 253.61 PRESS = 0.0 Etot = -2335.3144 EKtot = 935.1276 EPtot = -3270.4420 BOND = 671.8742 ANGLE = 2.5401 DIHED = 3.1513 1-4 NB = 1.1631 1-4 EEL = -18.6381 VDWAALS = 860.8309 EELEC = -4791.3634 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 911 TIME(PS) = 0.911 TEMP(K) = 251.59 PRESS = 0.0 Etot = -2364.3157 EKtot = 927.6645 EPtot = -3291.9803 BOND = 702.5573 ANGLE = 2.0083 DIHED = 3.1983 1-4 NB = 1.1552 1-4 EEL = -18.2266 VDWAALS = 860.4034 EELEC = -4843.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 912 TIME(PS) = 0.912 TEMP(K) = 258.54 PRESS = 0.0 Etot = -2387.4058 EKtot = 953.3145 EPtot = -3340.7203 BOND = 680.8454 ANGLE = 1.6929 DIHED = 3.2348 1-4 NB = 1.1662 1-4 EEL = -17.9032 VDWAALS = 859.7071 EELEC = -4869.4635 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 913 TIME(PS) = 0.913 TEMP(K) = 255.53 PRESS = 0.0 Etot = -2305.8864 EKtot = 942.2100 EPtot = -3248.0964 BOND = 700.4946 ANGLE = 1.6168 DIHED = 3.2594 1-4 NB = 1.1880 1-4 EEL = -17.6542 VDWAALS = 859.0494 EELEC = -4796.0504 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 914 TIME(PS) = 0.914 TEMP(K) = 258.25 PRESS = 0.0 Etot = -2332.2858 EKtot = 952.2105 EPtot = -3284.4963 BOND = 682.5377 ANGLE = 1.7435 DIHED = 3.2680 1-4 NB = 1.2079 1-4 EEL = -17.4579 VDWAALS = 858.5594 EELEC = -4814.3549 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 915 TIME(PS) = 0.915 TEMP(K) = 260.45 PRESS = 0.0 Etot = -2431.2259 EKtot = 960.3334 EPtot = -3391.5593 BOND = 672.3945 ANGLE = 1.9944 DIHED = 3.2641 1-4 NB = 1.2274 1-4 EEL = -17.3165 VDWAALS = 858.2734 EELEC = -4911.3967 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 916 TIME(PS) = 0.916 TEMP(K) = 257.19 PRESS = 0.0 Etot = -2414.5173 EKtot = 948.3059 EPtot = -3362.8232 BOND = 693.7626 ANGLE = 2.2935 DIHED = 3.2427 1-4 NB = 1.2390 1-4 EEL = -17.2237 VDWAALS = 857.9381 EELEC = -4904.0754 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 917 TIME(PS) = 0.917 TEMP(K) = 261.54 PRESS = 0.0 Etot = -2468.9868 EKtot = 964.3754 EPtot = -3433.3622 BOND = 666.9208 ANGLE = 2.5792 DIHED = 3.2140 1-4 NB = 1.2407 1-4 EEL = -17.1629 VDWAALS = 857.5288 EELEC = -4947.6829 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 918 TIME(PS) = 0.918 TEMP(K) = 257.40 PRESS = 0.0 Etot = -2706.8761 EKtot = 949.1125 EPtot = -3655.9885 BOND = 677.9330 ANGLE = 2.8307 DIHED = 3.1853 1-4 NB = 1.2336 1-4 EEL = -17.1517 VDWAALS = 856.9930 EELEC = -5181.0125 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 919 TIME(PS) = 0.919 TEMP(K) = 255.06 PRESS = 0.0 Etot = -2725.7453 EKtot = 940.4730 EPtot = -3666.2183 BOND = 682.5863 ANGLE = 3.0620 DIHED = 3.1625 1-4 NB = 1.2245 1-4 EEL = -17.2087 VDWAALS = 856.4386 EELEC = -5195.4834 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 920 TIME(PS) = 0.920 TEMP(K) = 261.83 PRESS = 0.0 Etot = -2455.2139 EKtot = 965.4292 EPtot = -3420.6431 BOND = 651.6182 ANGLE = 3.2089 DIHED = 3.1451 1-4 NB = 1.2104 1-4 EEL = -17.3305 VDWAALS = 855.7254 EELEC = -4918.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 921 TIME(PS) = 0.921 TEMP(K) = 260.17 PRESS = 0.0 Etot = -2385.7983 EKtot = 959.3112 EPtot = -3345.1095 BOND = 676.9810 ANGLE = 3.2965 DIHED = 3.1303 1-4 NB = 1.2004 1-4 EEL = -17.5408 VDWAALS = 855.1324 EELEC = -4867.3092 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 922 TIME(PS) = 0.922 TEMP(K) = 264.75 PRESS = 0.0 Etot = -2360.4595 EKtot = 976.1977 EPtot = -3336.6573 BOND = 665.7366 ANGLE = 3.2454 DIHED = 3.1124 1-4 NB = 1.1908 1-4 EEL = -17.8138 VDWAALS = 854.7102 EELEC = -4846.8388 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 923 TIME(PS) = 0.923 TEMP(K) = 266.29 PRESS = 0.0 Etot = -2571.3829 EKtot = 981.8606 EPtot = -3553.2435 BOND = 660.2363 ANGLE = 3.0477 DIHED = 3.0871 1-4 NB = 1.1877 1-4 EEL = -18.1530 VDWAALS = 854.5418 EELEC = -5057.1911 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 924 TIME(PS) = 0.924 TEMP(K) = 261.61 PRESS = 0.0 Etot = -2420.7376 EKtot = 964.6114 EPtot = -3385.3490 BOND = 680.8428 ANGLE = 2.7387 DIHED = 3.0596 1-4 NB = 1.1908 1-4 EEL = -18.5425 VDWAALS = 854.5557 EELEC = -4909.1941 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 925 TIME(PS) = 0.925 TEMP(K) = 266.80 PRESS = 0.0 Etot = -2293.7597 EKtot = 983.7460 EPtot = -3277.5057 BOND = 651.5628 ANGLE = 2.4048 DIHED = 3.0292 1-4 NB = 1.1963 1-4 EEL = -18.9377 VDWAALS = 854.5993 EELEC = -4771.3603 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 926 TIME(PS) = 0.926 TEMP(K) = 262.89 PRESS = 0.0 Etot = -2291.4994 EKtot = 969.3303 EPtot = -3260.8297 BOND = 679.9875 ANGLE = 2.2024 DIHED = 2.9957 1-4 NB = 1.2019 1-4 EEL = -19.3358 VDWAALS = 854.5239 EELEC = -4782.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 927 TIME(PS) = 0.927 TEMP(K) = 260.58 PRESS = 0.0 Etot = -2464.6726 EKtot = 960.8060 EPtot = -3425.4785 BOND = 703.9949 ANGLE = 2.2581 DIHED = 2.9622 1-4 NB = 1.2079 1-4 EEL = -19.7054 VDWAALS = 854.2699 EELEC = -4970.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 928 TIME(PS) = 0.928 TEMP(K) = 265.03 PRESS = 0.0 Etot = -2685.2336 EKtot = 977.2290 EPtot = -3662.4626 BOND = 686.1818 ANGLE = 2.6090 DIHED = 2.9353 1-4 NB = 1.2147 1-4 EEL = -20.0453 VDWAALS = 854.1200 EELEC = -5189.4780 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 929 TIME(PS) = 0.929 TEMP(K) = 261.96 PRESS = 0.0 Etot = -2737.5275 EKtot = 965.9063 EPtot = -3703.4338 BOND = 700.7434 ANGLE = 3.1972 DIHED = 2.9188 1-4 NB = 1.2243 1-4 EEL = -20.3614 VDWAALS = 854.2436 EELEC = -5245.3996 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 930 TIME(PS) = 0.930 TEMP(K) = 267.71 PRESS = 0.0 Etot = -2594.4106 EKtot = 987.1039 EPtot = -3581.5145 BOND = 667.8533 ANGLE = 3.9088 DIHED = 2.9144 1-4 NB = 1.2365 1-4 EEL = -20.6702 VDWAALS = 854.6848 EELEC = -5091.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 931 TIME(PS) = 0.931 TEMP(K) = 266.90 PRESS = 0.0 Etot = -2653.4191 EKtot = 984.1372 EPtot = -3637.5564 BOND = 667.9630 ANGLE = 4.5466 DIHED = 2.9189 1-4 NB = 1.2575 1-4 EEL = -20.9857 VDWAALS = 855.4520 EELEC = -5148.7086 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 932 TIME(PS) = 0.932 TEMP(K) = 258.70 PRESS = 0.0 Etot = -2646.6362 EKtot = 953.8994 EPtot = -3600.5357 BOND = 706.6088 ANGLE = 4.9481 DIHED = 2.9298 1-4 NB = 1.2948 1-4 EEL = -21.3217 VDWAALS = 856.4521 EELEC = -5151.4478 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 933 TIME(PS) = 0.933 TEMP(K) = 261.71 PRESS = 0.0 Etot = -2720.3326 EKtot = 964.9796 EPtot = -3685.3122 BOND = 683.7433 ANGLE = 5.0182 DIHED = 2.9429 1-4 NB = 1.3544 1-4 EEL = -21.6835 VDWAALS = 857.5724 EELEC = -5214.2600 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 934 TIME(PS) = 0.934 TEMP(K) = 258.61 PRESS = 0.0 Etot = -2615.8174 EKtot = 953.5436 EPtot = -3569.3609 BOND = 686.7512 ANGLE = 4.7479 DIHED = 2.9552 1-4 NB = 1.4311 1-4 EEL = -22.0439 VDWAALS = 858.7584 EELEC = -5101.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 935 TIME(PS) = 0.935 TEMP(K) = 259.37 PRESS = 0.0 Etot = -2651.8986 EKtot = 956.3762 EPtot = -3608.2747 BOND = 670.7356 ANGLE = 4.2811 DIHED = 2.9637 1-4 NB = 1.5069 1-4 EEL = -22.3533 VDWAALS = 859.9595 EELEC = -5125.3682 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 936 TIME(PS) = 0.936 TEMP(K) = 264.28 PRESS = 0.0 Etot = -2719.3271 EKtot = 974.4763 EPtot = -3693.8034 BOND = 642.8178 ANGLE = 3.7458 DIHED = 2.9592 1-4 NB = 1.5704 1-4 EEL = -22.5806 VDWAALS = 861.0345 EELEC = -5183.3504 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 937 TIME(PS) = 0.937 TEMP(K) = 260.21 PRESS = 0.0 Etot = -2722.2903 EKtot = 959.4696 EPtot = -3681.7598 BOND = 675.4538 ANGLE = 3.3646 DIHED = 2.9473 1-4 NB = 1.6035 1-4 EEL = -22.6998 VDWAALS = 862.0788 EELEC = -5204.5080 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 938 TIME(PS) = 0.938 TEMP(K) = 265.22 PRESS = 0.0 Etot = -2792.7223 EKtot = 977.9354 EPtot = -3770.6577 BOND = 660.8589 ANGLE = 3.1957 DIHED = 2.9330 1-4 NB = 1.5919 1-4 EEL = -22.6947 VDWAALS = 863.1037 EELEC = -5279.6461 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 939 TIME(PS) = 0.939 TEMP(K) = 265.61 PRESS = 0.0 Etot = -2774.1486 EKtot = 979.3781 EPtot = -3753.5266 BOND = 661.3684 ANGLE = 3.2734 DIHED = 2.9198 1-4 NB = 1.5328 1-4 EEL = -22.5924 VDWAALS = 864.2708 EELEC = -5264.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 940 TIME(PS) = 0.940 TEMP(K) = 259.74 PRESS = 0.0 Etot = -2637.3590 EKtot = 957.7195 EPtot = -3595.0784 BOND = 687.4535 ANGLE = 3.5085 DIHED = 2.9115 1-4 NB = 1.4269 1-4 EEL = -22.3718 VDWAALS = 865.4771 EELEC = -5133.4842 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 941 TIME(PS) = 0.941 TEMP(K) = 262.13 PRESS = 0.0 Etot = -2544.1761 EKtot = 966.5288 EPtot = -3510.7049 BOND = 672.2444 ANGLE = 3.7950 DIHED = 2.9060 1-4 NB = 1.2843 1-4 EEL = -22.0832 VDWAALS = 866.5051 EELEC = -5035.3564 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 942 TIME(PS) = 0.942 TEMP(K) = 257.18 PRESS = 0.0 Etot = -2390.2540 EKtot = 948.2846 EPtot = -3338.5386 BOND = 707.1169 ANGLE = 4.0276 DIHED = 2.9039 1-4 NB = 1.1223 1-4 EEL = -21.7449 VDWAALS = 867.2194 EELEC = -4899.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 943 TIME(PS) = 0.943 TEMP(K) = 258.42 PRESS = 0.0 Etot = -2301.0289 EKtot = 952.8699 EPtot = -3253.8988 BOND = 711.1502 ANGLE = 4.1615 DIHED = 2.9033 1-4 NB = 0.9604 1-4 EEL = -21.3789 VDWAALS = 867.5851 EELEC = -4819.2804 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 944 TIME(PS) = 0.944 TEMP(K) = 265.01 PRESS = 0.0 Etot = -2447.8060 EKtot = 977.1525 EPtot = -3424.9585 BOND = 681.4337 ANGLE = 4.1873 DIHED = 2.9013 1-4 NB = 0.8121 1-4 EEL = -20.9799 VDWAALS = 867.7412 EELEC = -4961.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 945 TIME(PS) = 0.945 TEMP(K) = 262.28 PRESS = 0.0 Etot = -2403.1056 EKtot = 967.0902 EPtot = -3370.1958 BOND = 694.2158 ANGLE = 4.1293 DIHED = 2.8956 1-4 NB = 0.6872 1-4 EEL = -20.5755 VDWAALS = 867.9541 EELEC = -4919.5023 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 946 TIME(PS) = 0.946 TEMP(K) = 266.98 PRESS = 0.0 Etot = -2526.9362 EKtot = 984.4148 EPtot = -3511.3510 BOND = 663.8629 ANGLE = 4.0420 DIHED = 2.8822 1-4 NB = 0.5884 1-4 EEL = -20.1654 VDWAALS = 868.2215 EELEC = -5030.7825 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 947 TIME(PS) = 0.947 TEMP(K) = 266.05 PRESS = 0.0 Etot = -2476.6841 EKtot = 980.9809 EPtot = -3457.6650 BOND = 665.7714 ANGLE = 3.9019 DIHED = 2.8612 1-4 NB = 0.5096 1-4 EEL = -19.7666 VDWAALS = 868.4242 EELEC = -4979.3667 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 948 TIME(PS) = 0.948 TEMP(K) = 258.78 PRESS = 0.0 Etot = -2439.7058 EKtot = 954.1731 EPtot = -3393.8789 BOND = 701.5625 ANGLE = 3.8045 DIHED = 2.8335 1-4 NB = 0.4437 1-4 EEL = -19.4006 VDWAALS = 868.4827 EELEC = -4951.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 949 TIME(PS) = 0.949 TEMP(K) = 260.49 PRESS = 0.0 Etot = -2466.1012 EKtot = 960.4908 EPtot = -3426.5920 BOND = 682.9894 ANGLE = 3.8233 DIHED = 2.8009 1-4 NB = 0.3857 1-4 EEL = -19.0757 VDWAALS = 868.5080 EELEC = -4966.0237 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 950 TIME(PS) = 0.950 TEMP(K) = 255.51 PRESS = 0.0 Etot = -2416.0584 EKtot = 942.1339 EPtot = -3358.1923 BOND = 693.7484 ANGLE = 4.0169 DIHED = 2.7672 1-4 NB = 0.3321 1-4 EEL = -18.8209 VDWAALS = 868.7104 EELEC = -4908.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 951 TIME(PS) = 0.951 TEMP(K) = 256.98 PRESS = 0.0 Etot = -2470.3848 EKtot = 947.5444 EPtot = -3417.9292 BOND = 671.4890 ANGLE = 4.3884 DIHED = 2.7357 1-4 NB = 0.2817 1-4 EEL = -18.6326 VDWAALS = 868.8427 EELEC = -4947.0341 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 952 TIME(PS) = 0.952 TEMP(K) = 264.03 PRESS = 0.0 Etot = -2347.7973 EKtot = 973.5351 EPtot = -3321.3324 BOND = 630.8899 ANGLE = 4.8446 DIHED = 2.7104 1-4 NB = 0.2360 1-4 EEL = -18.5454 VDWAALS = 868.7435 EELEC = -4810.2115 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 953 TIME(PS) = 0.953 TEMP(K) = 260.15 PRESS = 0.0 Etot = -2426.4572 EKtot = 959.2306 EPtot = -3385.6878 BOND = 659.3543 ANGLE = 5.2196 DIHED = 2.6953 1-4 NB = 0.2006 1-4 EEL = -18.5439 VDWAALS = 868.2540 EELEC = -4902.8675 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 954 TIME(PS) = 0.954 TEMP(K) = 263.13 PRESS = 0.0 Etot = -2383.8882 EKtot = 970.2335 EPtot = -3354.1218 BOND = 651.3300 ANGLE = 5.4860 DIHED = 2.6949 1-4 NB = 0.1761 1-4 EEL = -18.6141 VDWAALS = 867.7078 EELEC = -4862.9026 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 955 TIME(PS) = 0.955 TEMP(K) = 261.73 PRESS = 0.0 Etot = -2159.6662 EKtot = 965.0782 EPtot = -3124.7444 BOND = 664.4802 ANGLE = 5.5613 DIHED = 2.7072 1-4 NB = 0.1652 1-4 EEL = -18.7408 VDWAALS = 867.2479 EELEC = -4646.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 956 TIME(PS) = 0.956 TEMP(K) = 256.27 PRESS = 0.0 Etot = -2026.5756 EKtot = 944.9211 EPtot = -2971.4967 BOND = 695.0515 ANGLE = 5.4107 DIHED = 2.7319 1-4 NB = 0.1681 1-4 EEL = -18.9079 VDWAALS = 866.8459 EELEC = -4522.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 957 TIME(PS) = 0.957 TEMP(K) = 261.50 PRESS = 0.0 Etot = -1934.4324 EKtot = 964.2168 EPtot = -2898.6492 BOND = 670.5314 ANGLE = 4.9882 DIHED = 2.7654 1-4 NB = 0.1857 1-4 EEL = -19.0728 VDWAALS = 866.3804 EELEC = -4424.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 958 TIME(PS) = 0.958 TEMP(K) = 258.55 PRESS = 0.0 Etot = -1949.7304 EKtot = 953.3452 EPtot = -2903.0756 BOND = 700.6702 ANGLE = 4.3047 DIHED = 2.8064 1-4 NB = 0.2199 1-4 EEL = -19.2493 VDWAALS = 865.7977 EELEC = -4457.6253 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 959 TIME(PS) = 0.959 TEMP(K) = 261.52 PRESS = 0.0 Etot = -1891.7740 EKtot = 964.2842 EPtot = -2856.0582 BOND = 701.6391 ANGLE = 3.4874 DIHED = 2.8558 1-4 NB = 0.2713 1-4 EEL = -19.4318 VDWAALS = 865.2754 EELEC = -4410.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 960 TIME(PS) = 0.960 TEMP(K) = 269.89 PRESS = 0.0 Etot = -1982.4988 EKtot = 995.1422 EPtot = -2977.6411 BOND = 667.3665 ANGLE = 2.7586 DIHED = 2.9117 1-4 NB = 0.3393 1-4 EEL = -19.6273 VDWAALS = 865.0533 EELEC = -4496.4433 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 961 TIME(PS) = 0.961 TEMP(K) = 267.24 PRESS = 0.0 Etot = -1907.3797 EKtot = 985.3705 EPtot = -2892.7502 BOND = 683.2932 ANGLE = 2.3573 DIHED = 2.9631 1-4 NB = 0.4232 1-4 EEL = -19.8428 VDWAALS = 865.0229 EELEC = -4426.9670 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 962 TIME(PS) = 0.962 TEMP(K) = 271.28 PRESS = 0.0 Etot = -1828.6839 EKtot = 1000.2612 EPtot = -2828.9451 BOND = 657.4160 ANGLE = 2.4121 DIHED = 3.0112 1-4 NB = 0.5181 1-4 EEL = -20.0675 VDWAALS = 865.0607 EELEC = -4337.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 963 TIME(PS) = 0.963 TEMP(K) = 267.96 PRESS = 0.0 Etot = -1875.2980 EKtot = 988.0386 EPtot = -2863.3366 BOND = 670.7704 ANGLE = 2.8659 DIHED = 3.0546 1-4 NB = 0.6216 1-4 EEL = -20.2899 VDWAALS = 865.0564 EELEC = -4385.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 964 TIME(PS) = 0.964 TEMP(K) = 261.52 PRESS = 0.0 Etot = -1770.1739 EKtot = 964.2936 EPtot = -2734.4675 BOND = 709.2179 ANGLE = 3.6312 DIHED = 3.0855 1-4 NB = 0.7299 1-4 EEL = -20.4881 VDWAALS = 864.9733 EELEC = -4295.6172 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 965 TIME(PS) = 0.965 TEMP(K) = 267.28 PRESS = 0.0 Etot = -1717.9475 EKtot = 985.5161 EPtot = -2703.4636 BOND = 683.1831 ANGLE = 4.4963 DIHED = 3.0951 1-4 NB = 0.8405 1-4 EEL = -20.6436 VDWAALS = 864.9862 EELEC = -4239.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 966 TIME(PS) = 0.966 TEMP(K) = 264.85 PRESS = 0.0 Etot = -1749.3096 EKtot = 976.5537 EPtot = -2725.8633 BOND = 691.8014 ANGLE = 5.2714 DIHED = 3.0867 1-4 NB = 0.9519 1-4 EEL = -20.7881 VDWAALS = 865.0997 EELEC = -4271.2863 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 967 TIME(PS) = 0.967 TEMP(K) = 266.49 PRESS = 0.0 Etot = -1800.0073 EKtot = 982.6288 EPtot = -2782.6360 BOND = 675.3649 ANGLE = 5.7944 DIHED = 3.0635 1-4 NB = 1.0645 1-4 EEL = -20.9093 VDWAALS = 865.2049 EELEC = -4312.2190 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 968 TIME(PS) = 0.968 TEMP(K) = 271.65 PRESS = 0.0 Etot = -1957.4410 EKtot = 1001.6428 EPtot = -2959.0838 BOND = 645.4573 ANGLE = 5.9710 DIHED = 3.0316 1-4 NB = 1.1793 1-4 EEL = -21.0390 VDWAALS = 865.2224 EELEC = -4458.9064 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 969 TIME(PS) = 0.969 TEMP(K) = 267.56 PRESS = 0.0 Etot = -1960.4657 EKtot = 986.5512 EPtot = -2947.0169 BOND = 671.6098 ANGLE = 5.7372 DIHED = 2.9970 1-4 NB = 1.2736 1-4 EEL = -21.1941 VDWAALS = 865.1713 EELEC = -4472.6117 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 970 TIME(PS) = 0.970 TEMP(K) = 269.30 PRESS = 0.0 Etot = -1974.5403 EKtot = 992.9665 EPtot = -2967.5067 BOND = 664.3666 ANGLE = 5.2681 DIHED = 2.9691 1-4 NB = 1.3392 1-4 EEL = -21.3860 VDWAALS = 865.1745 EELEC = -4485.2382 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 971 TIME(PS) = 0.971 TEMP(K) = 265.17 PRESS = 0.0 Etot = -1887.3604 EKtot = 977.7376 EPtot = -2865.0981 BOND = 682.5039 ANGLE = 4.6769 DIHED = 2.9553 1-4 NB = 1.3672 1-4 EEL = -21.6087 VDWAALS = 865.1833 EELEC = -4400.1760 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 972 TIME(PS) = 0.972 TEMP(K) = 258.73 PRESS = 0.0 Etot = -1859.2429 EKtot = 953.9836 EPtot = -2813.2265 BOND = 710.5282 ANGLE = 4.2117 DIHED = 2.9553 1-4 NB = 1.3645 1-4 EEL = -21.8444 VDWAALS = 865.0258 EELEC = -4375.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 973 TIME(PS) = 0.973 TEMP(K) = 264.19 PRESS = 0.0 Etot = -1957.0485 EKtot = 974.1289 EPtot = -2931.1774 BOND = 681.7873 ANGLE = 4.0649 DIHED = 2.9696 1-4 NB = 1.3428 1-4 EEL = -22.0600 VDWAALS = 864.6592 EELEC = -4463.9413 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 974 TIME(PS) = 0.974 TEMP(K) = 262.25 PRESS = 0.0 Etot = -2002.9816 EKtot = 966.9726 EPtot = -2969.9542 BOND = 701.4013 ANGLE = 4.3068 DIHED = 3.0027 1-4 NB = 1.3090 1-4 EEL = -22.2086 VDWAALS = 864.2320 EELEC = -4521.9975 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 975 TIME(PS) = 0.975 TEMP(K) = 264.54 PRESS = 0.0 Etot = -2048.1751 EKtot = 975.4118 EPtot = -3023.5869 BOND = 696.2382 ANGLE = 4.8598 DIHED = 3.0501 1-4 NB = 1.2749 1-4 EEL = -22.2408 VDWAALS = 863.9787 EELEC = -4570.7478 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 976 TIME(PS) = 0.976 TEMP(K) = 268.06 PRESS = 0.0 Etot = -2035.6255 EKtot = 988.4131 EPtot = -3024.0387 BOND = 671.6711 ANGLE = 5.5322 DIHED = 3.1115 1-4 NB = 1.2550 1-4 EEL = -22.1355 VDWAALS = 863.9461 EELEC = -4547.4190 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 977 TIME(PS) = 0.977 TEMP(K) = 261.64 PRESS = 0.0 Etot = -2094.3929 EKtot = 964.7342 EPtot = -3059.1271 BOND = 688.3439 ANGLE = 6.0911 DIHED = 3.1866 1-4 NB = 1.2407 1-4 EEL = -21.8596 VDWAALS = 864.1667 EELEC = -4600.2965 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 978 TIME(PS) = 0.978 TEMP(K) = 263.86 PRESS = 0.0 Etot = -2188.1335 EKtot = 972.9101 EPtot = -3161.0436 BOND = 660.2518 ANGLE = 6.3229 DIHED = 3.2665 1-4 NB = 1.2414 1-4 EEL = -21.4142 VDWAALS = 864.2796 EELEC = -4674.9915 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 979 TIME(PS) = 0.979 TEMP(K) = 260.38 PRESS = 0.0 Etot = -2140.2069 EKtot = 960.0805 EPtot = -3100.2874 BOND = 671.9264 ANGLE = 6.1793 DIHED = 3.3584 1-4 NB = 1.2576 1-4 EEL = -20.8582 VDWAALS = 864.1761 EELEC = -4626.3270 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 980 TIME(PS) = 0.980 TEMP(K) = 255.17 PRESS = 0.0 Etot = -2000.8810 EKtot = 940.8749 EPtot = -2941.7559 BOND = 697.6392 ANGLE = 5.6172 DIHED = 3.4515 1-4 NB = 1.2921 1-4 EEL = -20.2489 VDWAALS = 863.9349 EELEC = -4493.4418 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 981 TIME(PS) = 0.981 TEMP(K) = 261.69 PRESS = 0.0 Etot = -2148.4617 EKtot = 964.9050 EPtot = -3113.3667 BOND = 662.3939 ANGLE = 4.8513 DIHED = 3.5316 1-4 NB = 1.3382 1-4 EEL = -19.6448 VDWAALS = 863.3946 EELEC = -4629.2316 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 982 TIME(PS) = 0.982 TEMP(K) = 261.82 PRESS = 0.0 Etot = -2135.2969 EKtot = 965.3995 EPtot = -3100.6964 BOND = 664.2282 ANGLE = 4.0908 DIHED = 3.5925 1-4 NB = 1.3896 1-4 EEL = -19.0888 VDWAALS = 862.6046 EELEC = -4617.5132 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 983 TIME(PS) = 0.983 TEMP(K) = 267.07 PRESS = 0.0 Etot = -1993.8537 EKtot = 984.7604 EPtot = -2978.6141 BOND = 640.9097 ANGLE = 3.4842 DIHED = 3.6376 1-4 NB = 1.4378 1-4 EEL = -18.5720 VDWAALS = 861.6654 EELEC = -4471.1768 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 984 TIME(PS) = 0.984 TEMP(K) = 270.67 PRESS = 0.0 Etot = -1913.8157 EKtot = 998.0275 EPtot = -2911.8432 BOND = 632.1204 ANGLE = 3.2008 DIHED = 3.6532 1-4 NB = 1.4694 1-4 EEL = -18.1097 VDWAALS = 860.6699 EELEC = -4394.8471 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 985 TIME(PS) = 0.985 TEMP(K) = 263.69 PRESS = 0.0 Etot = -2037.8466 EKtot = 972.2720 EPtot = -3010.1186 BOND = 681.0208 ANGLE = 3.1575 DIHED = 3.6379 1-4 NB = 1.4842 1-4 EEL = -17.7194 VDWAALS = 859.9414 EELEC = -4541.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 986 TIME(PS) = 0.986 TEMP(K) = 265.71 PRESS = 0.0 Etot = -1979.9321 EKtot = 979.7428 EPtot = -2959.6748 BOND = 676.0925 ANGLE = 3.2440 DIHED = 3.6072 1-4 NB = 1.4864 1-4 EEL = -17.3967 VDWAALS = 859.3519 EELEC = -4486.0602 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 987 TIME(PS) = 0.987 TEMP(K) = 262.36 PRESS = 0.0 Etot = -2030.2579 EKtot = 967.3807 EPtot = -2997.6386 BOND = 692.3903 ANGLE = 3.2790 DIHED = 3.5574 1-4 NB = 1.4897 1-4 EEL = -17.1767 VDWAALS = 858.8495 EELEC = -4540.0278 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 988 TIME(PS) = 0.988 TEMP(K) = 258.85 PRESS = 0.0 Etot = -2002.6073 EKtot = 954.4305 EPtot = -2957.0377 BOND = 709.1934 ANGLE = 3.1408 DIHED = 3.4940 1-4 NB = 1.5019 1-4 EEL = -17.0624 VDWAALS = 858.2604 EELEC = -4515.5659 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 989 TIME(PS) = 0.989 TEMP(K) = 265.57 PRESS = 0.0 Etot = -2151.4859 EKtot = 979.2008 EPtot = -3130.6867 BOND = 679.4246 ANGLE = 2.8617 DIHED = 3.4310 1-4 NB = 1.5203 1-4 EEL = -17.0370 VDWAALS = 857.5889 EELEC = -4658.4762 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 990 TIME(PS) = 0.990 TEMP(K) = 264.18 PRESS = 0.0 Etot = -2100.6396 EKtot = 974.0921 EPtot = -3074.7316 BOND = 699.1167 ANGLE = 2.5587 DIHED = 3.3735 1-4 NB = 1.5389 1-4 EEL = -17.1155 VDWAALS = 856.9263 EELEC = -4621.1303 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 991 TIME(PS) = 0.991 TEMP(K) = 268.23 PRESS = 0.0 Etot = -2017.7993 EKtot = 989.0350 EPtot = -3006.8343 BOND = 684.5244 ANGLE = 2.3760 DIHED = 3.3281 1-4 NB = 1.5474 1-4 EEL = -17.2910 VDWAALS = 856.3621 EELEC = -4537.6812 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 992 TIME(PS) = 0.992 TEMP(K) = 269.87 PRESS = 0.0 Etot = -2112.7178 EKtot = 995.0825 EPtot = -3107.8003 BOND = 666.1077 ANGLE = 2.4092 DIHED = 3.2942 1-4 NB = 1.5362 1-4 EEL = -17.5644 VDWAALS = 856.0160 EELEC = -4619.5992 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 993 TIME(PS) = 0.993 TEMP(K) = 260.37 PRESS = 0.0 Etot = -2147.9749 EKtot = 960.0394 EPtot = -3108.0143 BOND = 695.4140 ANGLE = 2.6497 DIHED = 3.2721 1-4 NB = 1.5043 1-4 EEL = -17.9280 VDWAALS = 855.7984 EELEC = -4648.7248 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 994 TIME(PS) = 0.994 TEMP(K) = 261.18 PRESS = 0.0 Etot = -2355.7798 EKtot = 963.0446 EPtot = -3318.8244 BOND = 670.5033 ANGLE = 3.0047 DIHED = 3.2593 1-4 NB = 1.4494 1-4 EEL = -18.3444 VDWAALS = 855.4651 EELEC = -4834.1617 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 995 TIME(PS) = 0.995 TEMP(K) = 258.35 PRESS = 0.0 Etot = -2401.7162 EKtot = 952.5824 EPtot = -3354.2986 BOND = 676.1398 ANGLE = 3.3587 DIHED = 3.2473 1-4 NB = 1.3833 1-4 EEL = -18.7860 VDWAALS = 854.9930 EELEC = -4874.6346 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 996 TIME(PS) = 0.996 TEMP(K) = 256.76 PRESS = 0.0 Etot = -2497.4686 EKtot = 946.7298 EPtot = -3444.1985 BOND = 684.7457 ANGLE = 3.6146 DIHED = 3.2379 1-4 NB = 1.3095 1-4 EEL = -19.2064 VDWAALS = 854.2904 EELEC = -4972.1901 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 997 TIME(PS) = 0.997 TEMP(K) = 264.03 PRESS = 0.0 Etot = -2427.9747 EKtot = 973.5524 EPtot = -3401.5271 BOND = 644.3357 ANGLE = 3.7458 DIHED = 3.2319 1-4 NB = 1.2410 1-4 EEL = -19.5686 VDWAALS = 853.4019 EELEC = -4887.9146 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 998 TIME(PS) = 0.998 TEMP(K) = 260.49 PRESS = 0.0 Etot = -2386.0587 EKtot = 960.4986 EPtot = -3346.5574 BOND = 659.3212 ANGLE = 3.7140 DIHED = 3.2347 1-4 NB = 1.1774 1-4 EEL = -19.8435 VDWAALS = 852.3891 EELEC = -4846.5504 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 999 TIME(PS) = 0.999 TEMP(K) = 262.65 PRESS = 0.0 Etot = -2444.8458 EKtot = 968.4628 EPtot = -3413.3085 BOND = 644.5054 ANGLE = 3.5253 DIHED = 3.2480 1-4 NB = 1.1222 1-4 EEL = -20.0060 VDWAALS = 851.3864 EELEC = -4897.0898 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2348 KE Rot = 0.3181 C.O.M. Vel = 0.007944 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 264.70 PRESS = 0.0 Etot = -2427.0567 EKtot = 976.0223 EPtot = -3403.0790 BOND = 636.1560 ANGLE = 3.2788 DIHED = 3.2740 1-4 NB = 1.0794 1-4 EEL = -20.0702 VDWAALS = 850.5279 EELEC = -4877.3249 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 226.99 PRESS = 0.0 Etot = -2526.7974 EKtot = 836.9621 EPtot = -3363.7595 BOND = 624.1006 ANGLE = 3.7779 DIHED = 3.0358 1-4 NB = 1.0425 1-4 EEL = -19.8234 VDWAALS = 888.3558 EELEC = -4864.2488 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 29.53 PRESS = 0.0 Etot = 547.5541 EKtot = 108.8695 EPtot = 507.2382 BOND = 56.1989 ANGLE = 1.1717 DIHED = 0.3763 1-4 NB = 0.3613 1-4 EEL = 1.1283 VDWAALS = 47.3075 EELEC = 485.9982 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Read coords time 0.01 ( 0.01% of Total) | Build the list 1.29 (97.38% of List ) | Other 0.03 ( 2.62% of List ) | List time 1.33 ( 2.72% of Nonbo) | Short_ene time 47.39 (99.89% of Direc) | Other 0.05 ( 0.11% of Direc) | Direct Ewald time 47.44 (99.85% of Ewald) | Force Adjust 0.02 ( 0.03% of Ewald) | Virial junk 0.04 ( 0.09% of Ewald) | Start sycnronization 0.01 ( 0.02% of Ewald) | Other 0.01 ( 0.01% of Ewald) | Ewald time 47.51 (97.28% of Nonbo) | Nonbond force 48.84 (99.71% of Force) | Bond/Angle/Dihedral 0.09 ( 0.19% of Force) | Other 0.05 ( 0.10% of Force) | Force time 48.98 (81.25% of Runmd) | Verlet update time 11.29 (18.73% of Runmd) | Other 0.02 ( 0.03% of Runmd) | Runmd Time 60.29 (100.0% of Total) | Other 0.03 ( 0.06% of Total) | Total time 60.33 (100.0% of ALL ) | Highest rstack allocated: 19723 | Highest istack allocated: 1219 | Job began at 16:41:50.047 on 08/13/2004 | Setup done at 16:41:50.089 on 08/13/2004 | Run done at 16:42:50.377 on 08/13/2004 | wallclock() was called 22106 times