------------------------------------------------------- Amber 9 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 06/03/2005 at 15:30:10 [-O]verwriting output File Assignments: | MDIN: equil10.in | MDOUT: equil10.out |INPCRD: equil9.rst | PARM: TC5b.prmtop |RESTRT: equil10.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: equil10.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Stage 2 equilibration 1 45-50ns &cntrl imin=0, irest=1, ntx=5, nstlim=2500000, dt=0.002, ntc=2, ntf=2, ntt=1, tautp=0.5, tempi=325.0, temp0=325.0, ntpr=500, ntwx=500, ntb=0, igb=1, cut=999.,rgbmax=999. / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: SGIFFT MPI | New format PARM file being parsed. | Version = 1.000 Date = 06/02/05 Time = 14:13:53 NATOM = 304 NTYPES = 12 NBONH = 150 MBONA = 160 NTHETH = 346 MTHETA = 219 NPHIH = 653 MPHIA = 403 NHPARM = 0 NPARM = 0 NNB = 1701 NRES = 20 NBONA = 160 NTHETA = 219 NPHIA = 403 NUMBND = 32 NUMANG = 70 NPTRA = 34 NATYP = 21 NPHB = 0 IFBOX = 0 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 8661 | Hollerith 1846 | Integer 35106 | Max Pairs 1 | Max Rstack 1 | Max Istack 1 | nblistReal 0 | nblist Int 0 | Total 212 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- NASN General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 500, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 500, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 0, igb = 1, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 999.00000, intdiel = 1.00000 saltcon = 0.00000, offset = 0.09000, gbalpha= 1.00000 gbbeta = 0.00000, gbgamma = 0.00000, surften = 0.00500 rdt = 0.00000, rgbmax = 999.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 2500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 325.00000, tempi = 325.00000, tautp = 0.50000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- NASN begin time read from input coords = 45050.000 ps Number of triangulated 3-point waters found: 0 | Atom division among processors: | 0 35 56 75 92 116 116 135 | 157 176 197 219 250 250 278 292 | 304 | Running AMBER/MPI version on 16 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 500 TIME(PS) = 45051.000 TEMP(K) = 328.41 PRESS = 0.0 Etot = -254.8200 EKtot = 246.6848 EPtot = -501.5049 BOND = 62.0951 ANGLE = 159.0755 DIHED = 160.2371 1-4 NB = 66.6245 1-4 EEL = 892.0027 VDWAALS = -114.3946 EELEC = -1331.1648 EGB = -395.9804 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1000 TIME(PS) = 45052.000 TEMP(K) = 313.72 PRESS = 0.0 Etot = -248.8025 EKtot = 235.6503 EPtot = -484.4528 BOND = 67.0382 ANGLE = 183.2377 DIHED = 150.8175 1-4 NB = 58.8418 1-4 EEL = 869.3871 VDWAALS = -98.8958 EELEC = -1337.8459 EGB = -377.0334 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 45053.000 TEMP(K) = 330.08 PRESS = 0.0 Etot = -251.9448 EKtot = 247.9441 EPtot = -499.8889 BOND = 57.6598 ANGLE = 163.3936 DIHED = 157.2079 1-4 NB = 71.0519 1-4 EEL = 892.7759 VDWAALS = -109.5301 EELEC = -1342.7280 EGB = -389.7199 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 2000 TIME(PS) = 45054.000 TEMP(K) = 324.88 PRESS = 0.0 Etot = -248.2924 EKtot = 244.0336 EPtot = -492.3261 BOND = 52.6323 ANGLE = 167.6758 DIHED = 150.4670 1-4 NB = 69.8122 1-4 EEL = 892.7425 VDWAALS = -106.8287 EELEC = -1318.1534 EGB = -400.6738 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 45055.000 TEMP(K) = 350.56 PRESS = 0.0 Etot = -250.8265 EKtot = 263.3237 EPtot = -514.1502 BOND = 68.7120 ANGLE = 152.3702 DIHED = 150.2285 1-4 NB = 59.7715 1-4 EEL = 867.3697 VDWAALS = -109.7296 EELEC = -1294.5241 EGB = -408.3483 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 3000 TIME(PS) = 45056.000 TEMP(K) = 313.82 PRESS = 0.0 Etot = -250.0805 EKtot = 235.7286 EPtot = -485.8091 BOND = 70.0549 ANGLE = 176.8529 DIHED = 155.9825 1-4 NB = 63.7530 1-4 EEL = 882.3809 VDWAALS = -106.7900 EELEC = -1340.4746 EGB = -387.5687 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 45057.000 TEMP(K) = 312.87 PRESS = 0.0 Etot = -246.4873 EKtot = 235.0127 EPtot = -481.5000 BOND = 65.0265 ANGLE = 165.6547 DIHED = 158.2516 1-4 NB = 69.2608 1-4 EEL = 886.9847 VDWAALS = -95.9413 EELEC = -1356.0775 EGB = -374.6595 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 4000 TIME(PS) = 45058.000 TEMP(K) = 325.88 PRESS = 0.0 Etot = -250.7205 EKtot = 244.7884 EPtot = -495.5089 BOND = 64.0680 ANGLE = 175.8288 DIHED = 155.3894 1-4 NB = 64.0088 1-4 EEL = 871.2837 VDWAALS = -110.3965 EELEC = -1333.7903 EGB = -381.9008 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 45059.000 TEMP(K) = 335.40 PRESS = 0.0 Etot = -251.0839 EKtot = 251.9374 EPtot = -503.0213 BOND = 71.5737 ANGLE = 165.6199 DIHED = 151.3096 1-4 NB = 59.0341 1-4 EEL = 856.1899 VDWAALS = -104.6026 EELEC = -1291.1374 EGB = -411.0085 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 5000 TIME(PS) = 45060.000 TEMP(K) = 330.61 PRESS = 0.0 Etot = -252.9566 EKtot = 248.3415 EPtot = -501.2982 BOND = 73.0338 ANGLE = 153.2925 DIHED = 151.8879 1-4 NB = 63.8837 1-4 EEL = 874.1996 VDWAALS = -110.3060 EELEC = -1281.2070 EGB = -426.0827 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 45061.000 TEMP(K) = 326.17 PRESS = 0.0 Etot = -253.1275 EKtot = 245.0042 EPtot = -498.1316 BOND = 65.6441 ANGLE = 154.9124 DIHED = 158.3288 1-4 NB = 66.4528 1-4 EEL = 867.2890 VDWAALS = -109.5094 EELEC = -1298.0578 EGB = -403.1915 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 6000 TIME(PS) = 45062.000 TEMP(K) = 330.36 PRESS = 0.0 Etot = -249.8670 EKtot = 248.1558 EPtot = -498.0228 BOND = 65.5269 ANGLE = 183.0229 DIHED = 146.2356 1-4 NB = 56.8644 1-4 EEL = 866.3495 VDWAALS = -94.6581 EELEC = -1320.2647 EGB = -401.0993 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 45063.000 TEMP(K) = 336.20 PRESS = 0.0 Etot = -245.9309 EKtot = 252.5399 EPtot = -498.4708 BOND = 61.9203 ANGLE = 170.9493 DIHED = 148.7473 1-4 NB = 68.1147 1-4 EEL = 857.4438 VDWAALS = -110.4353 EELEC = -1302.2752 EGB = -392.9357 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 7000 TIME(PS) = 45064.000 TEMP(K) = 331.87 PRESS = 0.0 Etot = -246.2207 EKtot = 249.2902 EPtot = -495.5109 BOND = 64.7756 ANGLE = 170.7138 DIHED = 146.2083 1-4 NB = 66.1839 1-4 EEL = 863.7466 VDWAALS = -104.9850 EELEC = -1309.9416 EGB = -392.2126 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 45065.000 TEMP(K) = 337.23 PRESS = 0.0 Etot = -249.1269 EKtot = 253.3126 EPtot = -502.4395 BOND = 65.7864 ANGLE = 162.6342 DIHED = 157.3887 1-4 NB = 63.6178 1-4 EEL = 858.9971 VDWAALS = -101.5767 EELEC = -1297.1855 EGB = -412.1017 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 8000 TIME(PS) = 45066.000 TEMP(K) = 332.00 PRESS = 0.0 Etot = -249.6530 EKtot = 249.3868 EPtot = -499.0398 BOND = 60.2722 ANGLE = 185.7020 DIHED = 147.8545 1-4 NB = 57.4084 1-4 EEL = 854.0280 VDWAALS = -100.0980 EELEC = -1297.6886 EGB = -406.5183 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 45067.000 TEMP(K) = 316.77 PRESS = 0.0 Etot = -248.3222 EKtot = 237.9480 EPtot = -486.2701 BOND = 73.8594 ANGLE = 156.9723 DIHED = 157.3792 1-4 NB = 68.2410 1-4 EEL = 880.9154 VDWAALS = -95.3521 EELEC = -1311.8686 EGB = -416.4168 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 9000 TIME(PS) = 45068.000 TEMP(K) = 340.24 PRESS = 0.0 Etot = -247.8817 EKtot = 255.5747 EPtot = -503.4564 BOND = 63.1529 ANGLE = 159.8953 DIHED = 153.0714 1-4 NB = 63.1449 1-4 EEL = 885.2728 VDWAALS = -98.5250 EELEC = -1309.8003 EGB = -419.6683 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 45069.000 TEMP(K) = 314.99 PRESS = 0.0 Etot = -244.5740 EKtot = 236.6057 EPtot = -481.1798 BOND = 62.6718 ANGLE = 178.1247 DIHED = 149.5014 1-4 NB = 61.7292 1-4 EEL = 878.9963 VDWAALS = -99.9668 EELEC = -1301.2473 EGB = -410.9891 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 10000 TIME(PS) = 45070.000 TEMP(K) = 333.67 PRESS = 0.0 Etot = -245.0515 EKtot = 250.6402 EPtot = -495.6917 BOND = 55.2781 ANGLE = 167.3488 DIHED = 153.2954 1-4 NB = 63.4587 1-4 EEL = 890.8809 VDWAALS = -103.6269 EELEC = -1307.2666 EGB = -415.0602 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 45071.000 TEMP(K) = 321.11 PRESS = 0.0 Etot = -246.1532 EKtot = 241.2027 EPtot = -487.3559 BOND = 77.7229 ANGLE = 174.5585 DIHED = 146.5598 1-4 NB = 60.4592 1-4 EEL = 871.6016 VDWAALS = -99.4610 EELEC = -1291.3906 EGB = -427.4062 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 11000 TIME(PS) = 45072.000 TEMP(K) = 349.12 PRESS = 0.0 Etot = -244.7378 EKtot = 262.2418 EPtot = -506.9796 BOND = 62.4644 ANGLE = 150.8127 DIHED = 154.3945 1-4 NB = 68.1139 1-4 EEL = 878.4894 VDWAALS = -112.6804 EELEC = -1291.0517 EGB = -417.5225 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 45073.000 TEMP(K) = 333.11 PRESS = 0.0 Etot = -244.6108 EKtot = 250.2185 EPtot = -494.8292 BOND = 67.8383 ANGLE = 155.6739 DIHED = 152.5272 1-4 NB = 67.4214 1-4 EEL = 880.9519 VDWAALS = -103.5860 EELEC = -1316.8965 EGB = -398.7594 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 12000 TIME(PS) = 45074.000 TEMP(K) = 313.26 PRESS = 0.0 Etot = -246.2761 EKtot = 235.3050 EPtot = -481.5811 BOND = 57.9794 ANGLE = 174.1388 DIHED = 157.3171 1-4 NB = 71.0344 1-4 EEL = 876.9801 VDWAALS = -99.8646 EELEC = -1326.4294 EGB = -392.7368 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 45075.000 TEMP(K) = 305.26 PRESS = 0.0 Etot = -245.7855 EKtot = 229.3024 EPtot = -475.0879 BOND = 70.0149 ANGLE = 179.0190 DIHED = 152.1672 1-4 NB = 62.0046 1-4 EEL = 868.7911 VDWAALS = -96.9848 EELEC = -1303.0958 EGB = -407.0041 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 13000 TIME(PS) = 45076.000 TEMP(K) = 335.29 PRESS = 0.0 Etot = -246.1655 EKtot = 251.8554 EPtot = -498.0209 BOND = 67.0753 ANGLE = 163.0820 DIHED = 160.5530 1-4 NB = 58.1294 1-4 EEL = 883.3003 VDWAALS = -102.2594 EELEC = -1318.2433 EGB = -409.6581 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 45077.000 TEMP(K) = 307.32 PRESS = 0.0 Etot = -245.1491 EKtot = 230.8447 EPtot = -475.9938 BOND = 61.2947 ANGLE = 172.4481 DIHED = 158.0694 1-4 NB = 68.3036 1-4 EEL = 876.5499 VDWAALS = -100.7095 EELEC = -1331.3405 EGB = -380.6094 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 14000 TIME(PS) = 45078.000 TEMP(K) = 328.16 PRESS = 0.0 Etot = -244.6208 EKtot = 246.5010 EPtot = -491.1218 BOND = 61.3799 ANGLE = 171.9617 DIHED = 150.1728 1-4 NB = 63.7402 1-4 EEL = 887.6916 VDWAALS = -103.6102 EELEC = -1316.1647 EGB = -406.2930 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 45079.000 TEMP(K) = 323.74 PRESS = 0.0 Etot = -246.3689 EKtot = 243.1786 EPtot = -489.5475 BOND = 71.4677 ANGLE = 157.5734 DIHED = 157.7085 1-4 NB = 59.2218 1-4 EEL = 878.2889 VDWAALS = -86.1486 EELEC = -1327.4742 EGB = -400.1849 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 15000 TIME(PS) = 45080.000 TEMP(K) = 316.48 PRESS = 0.0 Etot = -243.1149 EKtot = 237.7263 EPtot = -480.8412 BOND = 67.2780 ANGLE = 163.5728 DIHED = 158.4537 1-4 NB = 63.9918 1-4 EEL = 865.8161 VDWAALS = -88.7642 EELEC = -1309.4209 EGB = -401.7686 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 45081.000 TEMP(K) = 317.12 PRESS = 0.0 Etot = -247.4678 EKtot = 238.2086 EPtot = -485.6763 BOND = 61.7706 ANGLE = 176.7161 DIHED = 146.4753 1-4 NB = 70.5115 1-4 EEL = 873.6045 VDWAALS = -87.1923 EELEC = -1311.1248 EGB = -416.4371 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 16000 TIME(PS) = 45082.000 TEMP(K) = 309.67 PRESS = 0.0 Etot = -251.7238 EKtot = 232.6091 EPtot = -484.3330 BOND = 70.8425 ANGLE = 152.6179 DIHED = 161.6610 1-4 NB = 67.2052 1-4 EEL = 898.7070 VDWAALS = -101.0163 EELEC = -1352.7327 EGB = -381.6175 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 45083.000 TEMP(K) = 354.92 PRESS = 0.0 Etot = -253.3390 EKtot = 266.6044 EPtot = -519.9434 BOND = 62.9758 ANGLE = 160.2189 DIHED = 140.5528 1-4 NB = 60.3153 1-4 EEL = 884.2643 VDWAALS = -97.1231 EELEC = -1321.0693 EGB = -410.0781 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 17000 TIME(PS) = 45084.000 TEMP(K) = 321.12 PRESS = 0.0 Etot = -254.0019 EKtot = 241.2148 EPtot = -495.2167 BOND = 62.7942 ANGLE = 173.7532 DIHED = 163.4580 1-4 NB = 63.7095 1-4 EEL = 868.2887 VDWAALS = -100.9208 EELEC = -1330.2057 EGB = -396.0939 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 45085.000 TEMP(K) = 307.80 PRESS = 0.0 Etot = -255.3056 EKtot = 231.2080 EPtot = -486.5137 BOND = 82.1385 ANGLE = 155.4119 DIHED = 155.9746 1-4 NB = 64.8453 1-4 EEL = 879.6658 VDWAALS = -101.0113 EELEC = -1307.8870 EGB = -415.6515 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 18000 TIME(PS) = 45086.000 TEMP(K) = 323.01 PRESS = 0.0 Etot = -251.9669 EKtot = 242.6319 EPtot = -494.5988 BOND = 69.0332 ANGLE = 169.7480 DIHED = 156.8990 1-4 NB = 60.5333 1-4 EEL = 888.4920 VDWAALS = -90.7477 EELEC = -1340.4441 EGB = -408.1125 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 45087.000 TEMP(K) = 343.69 PRESS = 0.0 Etot = -254.6938 EKtot = 258.1648 EPtot = -512.8586 BOND = 50.8887 ANGLE = 165.7171 DIHED = 168.1125 1-4 NB = 62.1212 1-4 EEL = 889.0008 VDWAALS = -105.1994 EELEC = -1358.8852 EGB = -384.6142 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 19000 TIME(PS) = 45088.000 TEMP(K) = 325.46 PRESS = 0.0 Etot = -252.4601 EKtot = 244.4710 EPtot = -496.9311 BOND = 71.5127 ANGLE = 161.6385 DIHED = 154.7776 1-4 NB = 60.5082 1-4 EEL = 890.8198 VDWAALS = -91.7285 EELEC = -1355.1905 EGB = -389.2688 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 45089.000 TEMP(K) = 317.98 PRESS = 0.0 Etot = -252.6489 EKtot = 238.8499 EPtot = -491.4988 BOND = 81.0515 ANGLE = 148.4449 DIHED = 151.3038 1-4 NB = 70.1708 1-4 EEL = 900.8612 VDWAALS = -101.1346 EELEC = -1350.4987 EGB = -391.6978 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 20000 TIME(PS) = 45090.000 TEMP(K) = 337.09 PRESS = 0.0 Etot = -253.5187 EKtot = 253.2106 EPtot = -506.7293 BOND = 60.3304 ANGLE = 170.0062 DIHED = 141.5621 1-4 NB = 63.8003 1-4 EEL = 905.0648 VDWAALS = -92.3483 EELEC = -1341.3327 EGB = -413.8121 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 45091.000 TEMP(K) = 315.47 PRESS = 0.0 Etot = -251.2985 EKtot = 236.9684 EPtot = -488.2669 BOND = 82.7828 ANGLE = 162.6519 DIHED = 148.8440 1-4 NB = 67.1016 1-4 EEL = 898.9442 VDWAALS = -94.5294 EELEC = -1345.5678 EGB = -408.4942 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 21000 TIME(PS) = 45092.000 TEMP(K) = 305.34 PRESS = 0.0 Etot = -251.6962 EKtot = 229.3620 EPtot = -481.0582 BOND = 69.8691 ANGLE = 174.7194 DIHED = 155.5540 1-4 NB = 67.4482 1-4 EEL = 896.7148 VDWAALS = -95.6172 EELEC = -1341.6407 EGB = -408.1057 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 45093.000 TEMP(K) = 331.18 PRESS = 0.0 Etot = -250.3062 EKtot = 248.7659 EPtot = -499.0721 BOND = 65.3312 ANGLE = 159.4431 DIHED = 155.5652 1-4 NB = 64.4637 1-4 EEL = 902.5197 VDWAALS = -90.6438 EELEC = -1343.0856 EGB = -412.6656 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 22000 TIME(PS) = 45094.000 TEMP(K) = 315.12 PRESS = 0.0 Etot = -247.0158 EKtot = 236.7063 EPtot = -483.7221 BOND = 70.4857 ANGLE = 163.8253 DIHED = 158.0164 1-4 NB = 67.2019 1-4 EEL = 894.8729 VDWAALS = -96.9922 EELEC = -1340.1910 EGB = -400.9411 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 45095.000 TEMP(K) = 326.03 PRESS = 0.0 Etot = -249.1553 EKtot = 244.8988 EPtot = -494.0541 BOND = 65.3628 ANGLE = 168.9671 DIHED = 146.2089 1-4 NB = 71.5779 1-4 EEL = 893.1628 VDWAALS = -95.7281 EELEC = -1344.4415 EGB = -399.1639 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 23000 TIME(PS) = 45096.000 TEMP(K) = 330.74 PRESS = 0.0 Etot = -251.8540 EKtot = 248.4388 EPtot = -500.2928 BOND = 54.4580 ANGLE = 173.4477 DIHED = 144.4554 1-4 NB = 73.7144 1-4 EEL = 901.2905 VDWAALS = -97.0887 EELEC = -1333.2961 EGB = -417.2741 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 45097.000 TEMP(K) = 312.21 PRESS = 0.0 Etot = -252.0583 EKtot = 234.5205 EPtot = -486.5788 BOND = 66.3615 ANGLE = 164.7579 DIHED = 168.1808 1-4 NB = 65.7032 1-4 EEL = 891.6153 VDWAALS = -99.3386 EELEC = -1324.4702 EGB = -419.3888 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 24000 TIME(PS) = 45098.000 TEMP(K) = 327.53 PRESS = 0.0 Etot = -253.0275 EKtot = 246.0281 EPtot = -499.0556 BOND = 57.8384 ANGLE = 183.5871 DIHED = 142.3294 1-4 NB = 63.4417 1-4 EEL = 898.6071 VDWAALS = -105.9104 EELEC = -1337.8755 EGB = -401.0734 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 45099.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -254.4565 EKtot = 239.2480 EPtot = -493.7045 BOND = 64.3892 ANGLE = 165.5899 DIHED = 160.2958 1-4 NB = 61.8604 1-4 EEL = 902.7675 VDWAALS = -99.3261 EELEC = -1340.7534 EGB = -408.5278 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 25000 TIME(PS) = 45100.000 TEMP(K) = 340.97 PRESS = 0.0 Etot = -253.8805 EKtot = 256.1261 EPtot = -510.0066 BOND = 64.6796 ANGLE = 168.1019 DIHED = 148.0989 1-4 NB = 63.5301 1-4 EEL = 885.6481 VDWAALS = -98.3501 EELEC = -1340.9638 EGB = -400.7513 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 45101.000 TEMP(K) = 315.13 PRESS = 0.0 Etot = -255.7802 EKtot = 236.7092 EPtot = -492.4895 BOND = 69.4121 ANGLE = 171.3674 DIHED = 155.7479 1-4 NB = 64.6084 1-4 EEL = 891.2149 VDWAALS = -97.9530 EELEC = -1351.5361 EGB = -395.3510 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 26000 TIME(PS) = 45102.000 TEMP(K) = 310.95 PRESS = 0.0 Etot = -255.8018 EKtot = 233.5718 EPtot = -489.3736 BOND = 73.0622 ANGLE = 162.5857 DIHED = 160.7616 1-4 NB = 64.5796 1-4 EEL = 901.8780 VDWAALS = -90.6825 EELEC = -1359.7083 EGB = -401.8499 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 45103.000 TEMP(K) = 335.73 PRESS = 0.0 Etot = -257.5498 EKtot = 252.1852 EPtot = -509.7350 BOND = 55.8258 ANGLE = 164.4363 DIHED = 156.3130 1-4 NB = 68.3482 1-4 EEL = 886.6736 VDWAALS = -104.8044 EELEC = -1345.7367 EGB = -390.7908 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 27000 TIME(PS) = 45104.000 TEMP(K) = 305.22 PRESS = 0.0 Etot = -255.5488 EKtot = 229.2682 EPtot = -484.8170 BOND = 69.4536 ANGLE = 155.0017 DIHED = 162.4896 1-4 NB = 69.7291 1-4 EEL = 907.1588 VDWAALS = -101.9819 EELEC = -1343.6810 EGB = -402.9869 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 45105.000 TEMP(K) = 325.02 PRESS = 0.0 Etot = -256.9907 EKtot = 244.1383 EPtot = -501.1290 BOND = 58.0415 ANGLE = 182.8660 DIHED = 157.3972 1-4 NB = 63.8641 1-4 EEL = 888.3930 VDWAALS = -97.1544 EELEC = -1351.8747 EGB = -402.6616 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 28000 TIME(PS) = 45106.000 TEMP(K) = 321.54 PRESS = 0.0 Etot = -258.0618 EKtot = 241.5252 EPtot = -499.5871 BOND = 66.6784 ANGLE = 170.9214 DIHED = 161.4706 1-4 NB = 60.8114 1-4 EEL = 883.7973 VDWAALS = -103.4730 EELEC = -1331.7612 EGB = -408.0319 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 45107.000 TEMP(K) = 325.81 PRESS = 0.0 Etot = -260.4296 EKtot = 244.7315 EPtot = -505.1611 BOND = 48.9628 ANGLE = 170.2409 DIHED = 147.4318 1-4 NB = 75.1064 1-4 EEL = 900.0737 VDWAALS = -93.2939 EELEC = -1366.7282 EGB = -386.9545 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 29000 TIME(PS) = 45108.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -259.9825 EKtot = 239.5783 EPtot = -499.5607 BOND = 62.6870 ANGLE = 176.3088 DIHED = 146.5119 1-4 NB = 58.1839 1-4 EEL = 880.0601 VDWAALS = -101.2596 EELEC = -1323.9345 EGB = -398.1183 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 45109.000 TEMP(K) = 340.06 PRESS = 0.0 Etot = -258.9641 EKtot = 255.4354 EPtot = -514.3995 BOND = 53.8249 ANGLE = 162.6142 DIHED = 148.5801 1-4 NB = 68.2192 1-4 EEL = 887.5427 VDWAALS = -95.2455 EELEC = -1348.7785 EGB = -391.1567 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 30000 TIME(PS) = 45110.000 TEMP(K) = 345.06 PRESS = 0.0 Etot = -258.6919 EKtot = 259.1950 EPtot = -517.8868 BOND = 64.6811 ANGLE = 159.1722 DIHED = 149.2588 1-4 NB = 61.5939 1-4 EEL = 900.4938 VDWAALS = -96.3269 EELEC = -1349.0208 EGB = -407.7390 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 45111.000 TEMP(K) = 344.26 PRESS = 0.0 Etot = -257.4288 EKtot = 258.5905 EPtot = -516.0193 BOND = 65.8704 ANGLE = 168.5935 DIHED = 137.8039 1-4 NB = 70.6835 1-4 EEL = 902.7636 VDWAALS = -105.6735 EELEC = -1337.4080 EGB = -418.6528 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 31000 TIME(PS) = 45112.000 TEMP(K) = 328.10 PRESS = 0.0 Etot = -258.8989 EKtot = 246.4539 EPtot = -505.3528 BOND = 60.3312 ANGLE = 170.6668 DIHED = 146.5039 1-4 NB = 62.3913 1-4 EEL = 892.3748 VDWAALS = -98.8781 EELEC = -1307.3291 EGB = -431.4136 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 45113.000 TEMP(K) = 332.89 PRESS = 0.0 Etot = -255.9172 EKtot = 250.0533 EPtot = -505.9705 BOND = 62.4697 ANGLE = 165.5233 DIHED = 154.7930 1-4 NB = 68.2301 1-4 EEL = 886.6146 VDWAALS = -96.8011 EELEC = -1338.4631 EGB = -408.3369 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 32000 TIME(PS) = 45114.000 TEMP(K) = 314.41 PRESS = 0.0 Etot = -253.2069 EKtot = 236.1713 EPtot = -489.3782 BOND = 67.4241 ANGLE = 167.6612 DIHED = 156.0707 1-4 NB = 67.2321 1-4 EEL = 900.3151 VDWAALS = -101.2726 EELEC = -1334.7860 EGB = -412.0226 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 45115.000 TEMP(K) = 345.77 PRESS = 0.0 Etot = -256.0381 EKtot = 259.7263 EPtot = -515.7644 BOND = 50.9465 ANGLE = 169.1491 DIHED = 147.2488 1-4 NB = 61.8001 1-4 EEL = 903.1136 VDWAALS = -106.6379 EELEC = -1334.2613 EGB = -407.1233 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 33000 TIME(PS) = 45116.000 TEMP(K) = 328.21 PRESS = 0.0 Etot = -261.5639 EKtot = 246.5373 EPtot = -508.1012 BOND = 64.7950 ANGLE = 160.7540 DIHED = 154.0323 1-4 NB = 67.6968 1-4 EEL = 900.2392 VDWAALS = -103.5872 EELEC = -1336.0328 EGB = -415.9986 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 45117.000 TEMP(K) = 313.93 PRESS = 0.0 Etot = -259.1052 EKtot = 235.8097 EPtot = -494.9149 BOND = 66.9159 ANGLE = 169.8766 DIHED = 159.2270 1-4 NB = 63.9699 1-4 EEL = 894.8422 VDWAALS = -104.0182 EELEC = -1324.2214 EGB = -421.5068 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 34000 TIME(PS) = 45118.000 TEMP(K) = 325.86 PRESS = 0.0 Etot = -258.8401 EKtot = 244.7729 EPtot = -503.6131 BOND = 76.9215 ANGLE = 164.5477 DIHED = 154.7219 1-4 NB = 57.2774 1-4 EEL = 905.0663 VDWAALS = -97.0418 EELEC = -1367.7468 EGB = -397.3592 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 45119.000 TEMP(K) = 316.43 PRESS = 0.0 Etot = -260.6253 EKtot = 237.6883 EPtot = -498.3136 BOND = 80.3227 ANGLE = 165.9843 DIHED = 150.0432 1-4 NB = 68.9362 1-4 EEL = 881.7719 VDWAALS = -97.3268 EELEC = -1330.9059 EGB = -417.1392 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 35000 TIME(PS) = 45120.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -260.3441 EKtot = 225.4747 EPtot = -485.8189 BOND = 65.4524 ANGLE = 171.6805 DIHED = 152.7830 1-4 NB = 73.6200 1-4 EEL = 899.6916 VDWAALS = -95.4696 EELEC = -1338.8838 EGB = -414.6931 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 45121.000 TEMP(K) = 323.94 PRESS = 0.0 Etot = -259.2809 EKtot = 243.3322 EPtot = -502.6131 BOND = 59.7211 ANGLE = 170.8279 DIHED = 153.9927 1-4 NB = 63.1243 1-4 EEL = 894.6546 VDWAALS = -96.7909 EELEC = -1327.5773 EGB = -420.5654 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 36000 TIME(PS) = 45122.000 TEMP(K) = 316.89 PRESS = 0.0 Etot = -253.9657 EKtot = 238.0382 EPtot = -492.0039 BOND = 67.3065 ANGLE = 163.4813 DIHED = 161.5753 1-4 NB = 64.0307 1-4 EEL = 887.5436 VDWAALS = -99.4488 EELEC = -1302.3845 EGB = -434.1081 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 45123.000 TEMP(K) = 351.61 PRESS = 0.0 Etot = -252.8045 EKtot = 264.1134 EPtot = -516.9179 BOND = 55.1017 ANGLE = 157.5040 DIHED = 156.4856 1-4 NB = 61.5192 1-4 EEL = 890.4206 VDWAALS = -95.7129 EELEC = -1336.0191 EGB = -406.2170 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 37000 TIME(PS) = 45124.000 TEMP(K) = 333.03 PRESS = 0.0 Etot = -251.4886 EKtot = 250.1565 EPtot = -501.6451 BOND = 56.4755 ANGLE = 169.2766 DIHED = 146.3336 1-4 NB = 67.4046 1-4 EEL = 894.6492 VDWAALS = -90.4079 EELEC = -1351.1673 EGB = -394.2095 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 45125.000 TEMP(K) = 322.31 PRESS = 0.0 Etot = -252.4091 EKtot = 242.1057 EPtot = -494.5148 BOND = 64.2284 ANGLE = 177.2340 DIHED = 152.6134 1-4 NB = 63.9355 1-4 EEL = 881.8194 VDWAALS = -99.4228 EELEC = -1330.9487 EGB = -403.9739 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 38000 TIME(PS) = 45126.000 TEMP(K) = 327.63 PRESS = 0.0 Etot = -247.0965 EKtot = 246.1000 EPtot = -493.1965 BOND = 72.2463 ANGLE = 149.2394 DIHED = 159.9730 1-4 NB = 64.9640 1-4 EEL = 882.2018 VDWAALS = -98.2236 EELEC = -1314.4196 EGB = -409.1779 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 45127.000 TEMP(K) = 331.14 PRESS = 0.0 Etot = -249.0266 EKtot = 248.7361 EPtot = -497.7626 BOND = 53.0528 ANGLE = 162.0282 DIHED = 165.1576 1-4 NB = 66.6039 1-4 EEL = 904.8747 VDWAALS = -101.9855 EELEC = -1320.2383 EGB = -427.2559 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 39000 TIME(PS) = 45128.000 TEMP(K) = 323.84 PRESS = 0.0 Etot = -251.9332 EKtot = 243.2566 EPtot = -495.1898 BOND = 73.7281 ANGLE = 153.2968 DIHED = 157.7109 1-4 NB = 64.7328 1-4 EEL = 897.7443 VDWAALS = -93.4428 EELEC = -1346.6931 EGB = -402.2667 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 45129.000 TEMP(K) = 336.72 PRESS = 0.0 Etot = -247.7480 EKtot = 252.9292 EPtot = -500.6773 BOND = 67.5835 ANGLE = 173.7011 DIHED = 148.5459 1-4 NB = 62.6307 1-4 EEL = 897.4041 VDWAALS = -94.9723 EELEC = -1359.8416 EGB = -395.7287 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 40000 TIME(PS) = 45130.000 TEMP(K) = 339.50 PRESS = 0.0 Etot = -253.0024 EKtot = 255.0196 EPtot = -508.0220 BOND = 65.7115 ANGLE = 162.8360 DIHED = 143.4663 1-4 NB = 65.7771 1-4 EEL = 899.1324 VDWAALS = -91.2515 EELEC = -1374.9979 EGB = -378.6960 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 45131.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -255.9455 EKtot = 239.2484 EPtot = -495.1939 BOND = 67.8629 ANGLE = 156.1946 DIHED = 157.3848 1-4 NB = 65.8508 1-4 EEL = 880.9164 VDWAALS = -97.1450 EELEC = -1341.2550 EGB = -385.0035 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 41000 TIME(PS) = 45132.000 TEMP(K) = 336.39 PRESS = 0.0 Etot = -254.4730 EKtot = 252.6818 EPtot = -507.1548 BOND = 60.9124 ANGLE = 173.8894 DIHED = 153.3288 1-4 NB = 57.5338 1-4 EEL = 888.0839 VDWAALS = -101.5511 EELEC = -1357.1154 EGB = -382.2366 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 45133.000 TEMP(K) = 326.80 PRESS = 0.0 Etot = -256.0978 EKtot = 245.4802 EPtot = -501.5780 BOND = 55.9078 ANGLE = 165.6719 DIHED = 155.2239 1-4 NB = 62.5537 1-4 EEL = 878.7682 VDWAALS = -94.0086 EELEC = -1336.6412 EGB = -389.0537 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 42000 TIME(PS) = 45134.000 TEMP(K) = 317.80 PRESS = 0.0 Etot = -256.1898 EKtot = 238.7177 EPtot = -494.9075 BOND = 64.6245 ANGLE = 169.4633 DIHED = 158.5205 1-4 NB = 61.5344 1-4 EEL = 895.7634 VDWAALS = -96.1861 EELEC = -1372.3762 EGB = -376.2514 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 45135.000 TEMP(K) = 330.69 PRESS = 0.0 Etot = -256.3899 EKtot = 248.4023 EPtot = -504.7922 BOND = 57.0870 ANGLE = 169.2462 DIHED = 160.8260 1-4 NB = 60.7585 1-4 EEL = 887.4959 VDWAALS = -99.3030 EELEC = -1350.2337 EGB = -390.6692 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 43000 TIME(PS) = 45136.000 TEMP(K) = 331.18 PRESS = 0.0 Etot = -254.7167 EKtot = 248.7698 EPtot = -503.4865 BOND = 61.5516 ANGLE = 167.2859 DIHED = 146.4750 1-4 NB = 67.6014 1-4 EEL = 880.9424 VDWAALS = -98.0792 EELEC = -1350.4540 EGB = -378.8096 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 45137.000 TEMP(K) = 330.74 PRESS = 0.0 Etot = -254.1388 EKtot = 248.4415 EPtot = -502.5803 BOND = 69.9088 ANGLE = 171.5364 DIHED = 146.9987 1-4 NB = 66.8896 1-4 EEL = 894.3963 VDWAALS = -98.3000 EELEC = -1374.1249 EGB = -379.8853 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 44000 TIME(PS) = 45138.000 TEMP(K) = 317.74 PRESS = 0.0 Etot = -258.2124 EKtot = 238.6715 EPtot = -496.8839 BOND = 62.3676 ANGLE = 170.9103 DIHED = 158.3440 1-4 NB = 64.9152 1-4 EEL = 887.5343 VDWAALS = -97.4932 EELEC = -1347.0595 EGB = -396.4026 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 45139.000 TEMP(K) = 342.30 PRESS = 0.0 Etot = -255.9177 EKtot = 257.1250 EPtot = -513.0427 BOND = 73.6040 ANGLE = 167.8275 DIHED = 153.3953 1-4 NB = 56.6575 1-4 EEL = 864.9637 VDWAALS = -106.9479 EELEC = -1319.5957 EGB = -402.9471 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 45000 TIME(PS) = 45140.000 TEMP(K) = 323.64 PRESS = 0.0 Etot = -256.2649 EKtot = 243.1038 EPtot = -499.3687 BOND = 65.1980 ANGLE = 167.3696 DIHED = 159.6579 1-4 NB = 67.5393 1-4 EEL = 881.4972 VDWAALS = -109.1148 EELEC = -1327.9483 EGB = -403.5677 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 45141.000 TEMP(K) = 340.88 PRESS = 0.0 Etot = -259.3892 EKtot = 256.0514 EPtot = -515.4406 BOND = 68.0203 ANGLE = 167.6189 DIHED = 152.3047 1-4 NB = 59.0422 1-4 EEL = 887.3435 VDWAALS = -94.0166 EELEC = -1353.6883 EGB = -402.0652 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 46000 TIME(PS) = 45142.000 TEMP(K) = 337.99 PRESS = 0.0 Etot = -257.2423 EKtot = 253.8829 EPtot = -511.1252 BOND = 53.9009 ANGLE = 159.0927 DIHED = 163.3190 1-4 NB = 65.7045 1-4 EEL = 889.9162 VDWAALS = -99.1949 EELEC = -1342.1114 EGB = -401.7522 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 45143.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -254.5756 EKtot = 239.3148 EPtot = -493.8904 BOND = 63.6270 ANGLE = 157.4608 DIHED = 160.7111 1-4 NB = 65.3006 1-4 EEL = 889.0205 VDWAALS = -93.8695 EELEC = -1340.6375 EGB = -395.5034 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 47000 TIME(PS) = 45144.000 TEMP(K) = 328.13 PRESS = 0.0 Etot = -255.3572 EKtot = 246.4753 EPtot = -501.8325 BOND = 64.5812 ANGLE = 159.7735 DIHED = 160.6562 1-4 NB = 63.8111 1-4 EEL = 904.9495 VDWAALS = -103.7448 EELEC = -1349.4598 EGB = -402.3994 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 45145.000 TEMP(K) = 326.11 PRESS = 0.0 Etot = -255.8390 EKtot = 244.9622 EPtot = -500.8012 BOND = 60.2583 ANGLE = 171.1891 DIHED = 155.5134 1-4 NB = 62.7544 1-4 EEL = 894.1322 VDWAALS = -93.0068 EELEC = -1368.8864 EGB = -382.7554 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 48000 TIME(PS) = 45146.000 TEMP(K) = 340.50 PRESS = 0.0 Etot = -252.6659 EKtot = 255.7715 EPtot = -508.4374 BOND = 64.2872 ANGLE = 160.8483 DIHED = 166.5802 1-4 NB = 62.3922 1-4 EEL = 880.2729 VDWAALS = -101.9261 EELEC = -1361.4367 EGB = -379.4553 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 45147.000 TEMP(K) = 327.57 PRESS = 0.0 Etot = -251.2353 EKtot = 246.0601 EPtot = -497.2954 BOND = 72.7437 ANGLE = 170.4314 DIHED = 155.4943 1-4 NB = 55.9772 1-4 EEL = 870.0888 VDWAALS = -90.1188 EELEC = -1364.5926 EGB = -367.3195 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 49000 TIME(PS) = 45148.000 TEMP(K) = 299.92 PRESS = 0.0 Etot = -253.4103 EKtot = 225.2877 EPtot = -478.6980 BOND = 62.6901 ANGLE = 168.9444 DIHED = 162.9743 1-4 NB = 68.6557 1-4 EEL = 896.4800 VDWAALS = -85.7306 EELEC = -1378.4356 EGB = -374.2763 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 45149.000 TEMP(K) = 325.06 PRESS = 0.0 Etot = -255.1667 EKtot = 244.1721 EPtot = -499.3388 BOND = 64.3379 ANGLE = 169.7999 DIHED = 149.8610 1-4 NB = 60.5096 1-4 EEL = 882.3154 VDWAALS = -89.7086 EELEC = -1321.1032 EGB = -415.3508 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 50000 TIME(PS) = 45150.000 TEMP(K) = 317.56 PRESS = 0.0 Etot = -256.7512 EKtot = 238.5346 EPtot = -495.2858 BOND = 75.7689 ANGLE = 162.8238 DIHED = 152.8344 1-4 NB = 61.7569 1-4 EEL = 896.1616 VDWAALS = -95.3867 EELEC = -1337.2152 EGB = -412.0295 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 45151.000 TEMP(K) = 352.74 PRESS = 0.0 Etot = -259.4155 EKtot = 264.9642 EPtot = -524.3796 BOND = 65.8751 ANGLE = 166.6148 DIHED = 151.6253 1-4 NB = 58.6648 1-4 EEL = 874.0894 VDWAALS = -94.6619 EELEC = -1360.6028 EGB = -385.9845 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 51000 TIME(PS) = 45152.000 TEMP(K) = 317.69 PRESS = 0.0 Etot = -255.2856 EKtot = 238.6343 EPtot = -493.9199 BOND = 55.0221 ANGLE = 172.1306 DIHED = 161.2502 1-4 NB = 64.1344 1-4 EEL = 893.4653 VDWAALS = -102.3361 EELEC = -1359.3252 EGB = -378.2613 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 45153.000 TEMP(K) = 327.18 PRESS = 0.0 Etot = -257.1808 EKtot = 245.7652 EPtot = -502.9460 BOND = 60.9177 ANGLE = 166.8821 DIHED = 158.2014 1-4 NB = 60.3833 1-4 EEL = 877.7133 VDWAALS = -90.9456 EELEC = -1347.6158 EGB = -388.4824 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 52000 TIME(PS) = 45154.000 TEMP(K) = 339.92 PRESS = 0.0 Etot = -253.6929 EKtot = 255.3340 EPtot = -509.0269 BOND = 69.1816 ANGLE = 149.3076 DIHED = 149.6118 1-4 NB = 64.6802 1-4 EEL = 890.9437 VDWAALS = -98.3529 EELEC = -1351.2603 EGB = -383.1386 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 45155.000 TEMP(K) = 342.43 PRESS = 0.0 Etot = -253.9211 EKtot = 257.2199 EPtot = -511.1411 BOND = 60.4463 ANGLE = 156.6259 DIHED = 157.3639 1-4 NB = 64.3726 1-4 EEL = 890.2435 VDWAALS = -106.2848 EELEC = -1333.9215 EGB = -399.9869 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 53000 TIME(PS) = 45156.000 TEMP(K) = 319.82 PRESS = 0.0 Etot = -253.2533 EKtot = 240.2390 EPtot = -493.4924 BOND = 72.8861 ANGLE = 174.2531 DIHED = 154.6677 1-4 NB = 62.7801 1-4 EEL = 872.1004 VDWAALS = -99.8814 EELEC = -1336.5171 EGB = -393.7813 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 45157.000 TEMP(K) = 344.18 PRESS = 0.0 Etot = -257.9220 EKtot = 258.5374 EPtot = -516.4593 BOND = 68.9053 ANGLE = 151.4820 DIHED = 151.5116 1-4 NB = 64.2937 1-4 EEL = 894.0904 VDWAALS = -108.6340 EELEC = -1359.4287 EGB = -378.6794 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 54000 TIME(PS) = 45158.000 TEMP(K) = 317.18 PRESS = 0.0 Etot = -260.8278 EKtot = 238.2544 EPtot = -499.0823 BOND = 64.0607 ANGLE = 176.3760 DIHED = 160.0336 1-4 NB = 59.1448 1-4 EEL = 874.2754 VDWAALS = -118.3656 EELEC = -1330.3052 EGB = -384.3020 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 45159.000 TEMP(K) = 315.50 PRESS = 0.0 Etot = -264.1422 EKtot = 236.9900 EPtot = -501.1322 BOND = 53.7007 ANGLE = 169.9854 DIHED = 173.0907 1-4 NB = 65.0327 1-4 EEL = 880.0256 VDWAALS = -114.1972 EELEC = -1417.9574 EGB = -310.8128 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 55000 TIME(PS) = 45160.000 TEMP(K) = 342.03 PRESS = 0.0 Etot = -259.0883 EKtot = 256.9172 EPtot = -516.0055 BOND = 66.8345 ANGLE = 161.6425 DIHED = 155.6984 1-4 NB = 59.2057 1-4 EEL = 879.6652 VDWAALS = -113.9743 EELEC = -1366.8415 EGB = -358.2360 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 45161.000 TEMP(K) = 320.01 PRESS = 0.0 Etot = -262.8304 EKtot = 240.3802 EPtot = -503.2106 BOND = 57.6022 ANGLE = 166.0828 DIHED = 157.5985 1-4 NB = 64.2207 1-4 EEL = 884.7166 VDWAALS = -114.3363 EELEC = -1355.8428 EGB = -363.2523 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 56000 TIME(PS) = 45162.000 TEMP(K) = 354.90 PRESS = 0.0 Etot = -261.9457 EKtot = 266.5884 EPtot = -528.5342 BOND = 60.4809 ANGLE = 151.9158 DIHED = 149.9464 1-4 NB = 65.4665 1-4 EEL = 893.4069 VDWAALS = -114.3124 EELEC = -1388.5742 EGB = -346.8640 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 45163.000 TEMP(K) = 347.24 PRESS = 0.0 Etot = -263.7074 EKtot = 260.8317 EPtot = -524.5391 BOND = 66.7697 ANGLE = 156.8177 DIHED = 148.7265 1-4 NB = 61.3175 1-4 EEL = 888.9943 VDWAALS = -107.2105 EELEC = -1409.1772 EGB = -330.7770 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 57000 TIME(PS) = 45164.000 TEMP(K) = 323.16 PRESS = 0.0 Etot = -258.3937 EKtot = 242.7425 EPtot = -501.1362 BOND = 65.3954 ANGLE = 169.0062 DIHED = 151.9163 1-4 NB = 67.9697 1-4 EEL = 880.7837 VDWAALS = -104.6306 EELEC = -1391.7662 EGB = -339.8108 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 45165.000 TEMP(K) = 321.60 PRESS = 0.0 Etot = -258.7584 EKtot = 241.5740 EPtot = -500.3324 BOND = 68.2138 ANGLE = 169.1084 DIHED = 145.1592 1-4 NB = 62.9809 1-4 EEL = 883.5965 VDWAALS = -102.4904 EELEC = -1383.1520 EGB = -343.7489 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 58000 TIME(PS) = 45166.000 TEMP(K) = 340.93 PRESS = 0.0 Etot = -262.0793 EKtot = 256.0911 EPtot = -518.1705 BOND = 62.4832 ANGLE = 158.7355 DIHED = 156.6377 1-4 NB = 63.9162 1-4 EEL = 881.5261 VDWAALS = -109.1415 EELEC = -1397.4548 EGB = -334.8729 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 45167.000 TEMP(K) = 331.93 PRESS = 0.0 Etot = -260.8480 EKtot = 249.3348 EPtot = -510.1828 BOND = 62.9488 ANGLE = 161.7244 DIHED = 153.2817 1-4 NB = 67.2713 1-4 EEL = 893.1992 VDWAALS = -118.0867 EELEC = -1389.6352 EGB = -340.8864 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 59000 TIME(PS) = 45168.000 TEMP(K) = 340.28 PRESS = 0.0 Etot = -262.8019 EKtot = 255.6063 EPtot = -518.4083 BOND = 65.2700 ANGLE = 141.9449 DIHED = 160.9785 1-4 NB = 68.0530 1-4 EEL = 910.9017 VDWAALS = -115.5613 EELEC = -1394.9284 EGB = -355.0666 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 45169.000 TEMP(K) = 327.36 PRESS = 0.0 Etot = -261.6571 EKtot = 245.8971 EPtot = -507.5541 BOND = 66.7392 ANGLE = 151.8525 DIHED = 154.7665 1-4 NB = 65.0364 1-4 EEL = 896.0322 VDWAALS = -108.7735 EELEC = -1379.7256 EGB = -353.4818 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 60000 TIME(PS) = 45170.000 TEMP(K) = 307.52 PRESS = 0.0 Etot = -260.7436 EKtot = 230.9939 EPtot = -491.7374 BOND = 65.2614 ANGLE = 170.1467 DIHED = 150.0496 1-4 NB = 73.3999 1-4 EEL = 907.7784 VDWAALS = -103.4452 EELEC = -1392.5111 EGB = -362.4171 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 45171.000 TEMP(K) = 325.99 PRESS = 0.0 Etot = -259.4490 EKtot = 244.8704 EPtot = -504.3194 BOND = 57.9742 ANGLE = 167.1443 DIHED = 160.6337 1-4 NB = 61.8365 1-4 EEL = 899.1037 VDWAALS = -106.8950 EELEC = -1386.1037 EGB = -358.0133 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 61000 TIME(PS) = 45172.000 TEMP(K) = 330.58 PRESS = 0.0 Etot = -262.8043 EKtot = 248.3177 EPtot = -511.1221 BOND = 64.5545 ANGLE = 168.9126 DIHED = 143.9773 1-4 NB = 64.7796 1-4 EEL = 878.3358 VDWAALS = -105.7805 EELEC = -1358.2414 EGB = -367.6600 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 45173.000 TEMP(K) = 330.91 PRESS = 0.0 Etot = -260.1605 EKtot = 248.5665 EPtot = -508.7270 BOND = 58.1533 ANGLE = 169.0009 DIHED = 144.1661 1-4 NB = 63.2064 1-4 EEL = 904.7293 VDWAALS = -103.2383 EELEC = -1364.8096 EGB = -379.9352 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 62000 TIME(PS) = 45174.000 TEMP(K) = 336.24 PRESS = 0.0 Etot = -260.7005 EKtot = 252.5692 EPtot = -513.2697 BOND = 62.7373 ANGLE = 164.9708 DIHED = 142.3893 1-4 NB = 65.9688 1-4 EEL = 885.2461 VDWAALS = -107.9792 EELEC = -1350.3270 EGB = -376.2758 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 45175.000 TEMP(K) = 327.45 PRESS = 0.0 Etot = -260.5840 EKtot = 245.9676 EPtot = -506.5515 BOND = 62.1680 ANGLE = 144.2716 DIHED = 159.3551 1-4 NB = 68.8850 1-4 EEL = 891.6540 VDWAALS = -104.8866 EELEC = -1367.3598 EGB = -360.6390 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 63000 TIME(PS) = 45176.000 TEMP(K) = 320.27 PRESS = 0.0 Etot = -261.8312 EKtot = 240.5714 EPtot = -502.4025 BOND = 52.9264 ANGLE = 171.6303 DIHED = 154.7648 1-4 NB = 69.4877 1-4 EEL = 886.7631 VDWAALS = -111.7344 EELEC = -1399.6821 EGB = -326.5584 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 45177.000 TEMP(K) = 344.07 PRESS = 0.0 Etot = -265.9831 EKtot = 258.4534 EPtot = -524.4365 BOND = 58.1258 ANGLE = 167.4997 DIHED = 150.3668 1-4 NB = 62.6481 1-4 EEL = 880.0944 VDWAALS = -114.5743 EELEC = -1379.4945 EGB = -349.1025 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 64000 TIME(PS) = 45178.000 TEMP(K) = 331.84 PRESS = 0.0 Etot = -265.7919 EKtot = 249.2651 EPtot = -515.0569 BOND = 62.7763 ANGLE = 170.6677 DIHED = 155.7852 1-4 NB = 62.4282 1-4 EEL = 887.0165 VDWAALS = -117.8346 EELEC = -1375.4831 EGB = -360.4132 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 45179.000 TEMP(K) = 316.86 PRESS = 0.0 Etot = -264.4662 EKtot = 238.0128 EPtot = -502.4790 BOND = 72.0878 ANGLE = 162.2545 DIHED = 156.9555 1-4 NB = 63.0994 1-4 EEL = 872.6379 VDWAALS = -110.2038 EELEC = -1346.2959 EGB = -373.0144 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 65000 TIME(PS) = 45180.000 TEMP(K) = 338.02 PRESS = 0.0 Etot = -262.1355 EKtot = 253.9037 EPtot = -516.0393 BOND = 65.5298 ANGLE = 155.2265 DIHED = 149.8797 1-4 NB = 67.3192 1-4 EEL = 871.2041 VDWAALS = -108.0307 EELEC = -1344.5650 EGB = -372.6029 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 45181.000 TEMP(K) = 351.97 PRESS = 0.0 Etot = -261.2856 EKtot = 264.3855 EPtot = -525.6711 BOND = 70.5639 ANGLE = 156.3559 DIHED = 146.9464 1-4 NB = 56.7038 1-4 EEL = 861.1449 VDWAALS = -111.7798 EELEC = -1333.0132 EGB = -372.5931 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 66000 TIME(PS) = 45182.000 TEMP(K) = 340.88 PRESS = 0.0 Etot = -260.6111 EKtot = 256.0580 EPtot = -516.6691 BOND = 68.0623 ANGLE = 169.6186 DIHED = 149.4237 1-4 NB = 61.1822 1-4 EEL = 872.8180 VDWAALS = -118.4559 EELEC = -1331.5641 EGB = -387.7540 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 45183.000 TEMP(K) = 310.04 PRESS = 0.0 Etot = -261.8877 EKtot = 232.8889 EPtot = -494.7766 BOND = 61.1878 ANGLE = 188.1970 DIHED = 151.7442 1-4 NB = 65.3571 1-4 EEL = 866.5591 VDWAALS = -117.8033 EELEC = -1340.6717 EGB = -369.3469 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 67000 TIME(PS) = 45184.000 TEMP(K) = 331.67 PRESS = 0.0 Etot = -263.7446 EKtot = 249.1399 EPtot = -512.8845 BOND = 55.2675 ANGLE = 168.2905 DIHED = 167.4742 1-4 NB = 67.9541 1-4 EEL = 873.0164 VDWAALS = -112.8468 EELEC = -1356.9554 EGB = -375.0850 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 45185.000 TEMP(K) = 315.39 PRESS = 0.0 Etot = -262.1964 EKtot = 236.9087 EPtot = -499.1050 BOND = 75.6408 ANGLE = 162.0851 DIHED = 158.0616 1-4 NB = 61.7582 1-4 EEL = 884.6429 VDWAALS = -106.0879 EELEC = -1380.8530 EGB = -354.3527 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 68000 TIME(PS) = 45186.000 TEMP(K) = 332.18 PRESS = 0.0 Etot = -260.7368 EKtot = 249.5183 EPtot = -510.2551 BOND = 72.9709 ANGLE = 153.5159 DIHED = 154.6676 1-4 NB = 66.6978 1-4 EEL = 884.5926 VDWAALS = -115.1162 EELEC = -1360.4985 EGB = -367.0851 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 45187.000 TEMP(K) = 325.03 PRESS = 0.0 Etot = -255.8746 EKtot = 244.1510 EPtot = -500.0256 BOND = 70.7350 ANGLE = 168.2905 DIHED = 151.4216 1-4 NB = 67.4638 1-4 EEL = 892.9505 VDWAALS = -102.8981 EELEC = -1354.2020 EGB = -393.7869 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 69000 TIME(PS) = 45188.000 TEMP(K) = 335.35 PRESS = 0.0 Etot = -253.1975 EKtot = 251.9036 EPtot = -505.1011 BOND = 66.5283 ANGLE = 165.7926 DIHED = 143.3454 1-4 NB = 66.5550 1-4 EEL = 888.2446 VDWAALS = -108.4174 EELEC = -1337.8078 EGB = -389.3419 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 45189.000 TEMP(K) = 360.22 PRESS = 0.0 Etot = -260.2702 EKtot = 270.5802 EPtot = -530.8504 BOND = 53.5453 ANGLE = 162.8980 DIHED = 145.6225 1-4 NB = 62.5882 1-4 EEL = 895.5439 VDWAALS = -117.0616 EELEC = -1344.9244 EGB = -389.0623 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 70000 TIME(PS) = 45190.000 TEMP(K) = 321.73 PRESS = 0.0 Etot = -259.9596 EKtot = 241.6672 EPtot = -501.6268 BOND = 79.7029 ANGLE = 171.4868 DIHED = 146.9075 1-4 NB = 62.5641 1-4 EEL = 881.1223 VDWAALS = -111.0275 EELEC = -1363.8529 EGB = -368.5301 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 45191.000 TEMP(K) = 321.83 PRESS = 0.0 Etot = -261.0975 EKtot = 241.7455 EPtot = -502.8430 BOND = 65.2297 ANGLE = 175.3586 DIHED = 160.1935 1-4 NB = 63.0211 1-4 EEL = 895.9788 VDWAALS = -113.5598 EELEC = -1357.5536 EGB = -391.5113 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 71000 TIME(PS) = 45192.000 TEMP(K) = 324.69 PRESS = 0.0 Etot = -260.4851 EKtot = 243.8906 EPtot = -504.3756 BOND = 62.1903 ANGLE = 168.4502 DIHED = 150.7696 1-4 NB = 70.7600 1-4 EEL = 893.4036 VDWAALS = -115.7882 EELEC = -1336.6860 EGB = -397.4752 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 45193.000 TEMP(K) = 333.31 PRESS = 0.0 Etot = -259.3334 EKtot = 250.3694 EPtot = -509.7028 BOND = 64.1399 ANGLE = 169.1276 DIHED = 153.2738 1-4 NB = 70.7653 1-4 EEL = 899.9613 VDWAALS = -123.2474 EELEC = -1405.7932 EGB = -337.9302 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 72000 TIME(PS) = 45194.000 TEMP(K) = 324.44 PRESS = 0.0 Etot = -265.4369 EKtot = 243.7030 EPtot = -509.1399 BOND = 69.5383 ANGLE = 170.4440 DIHED = 157.0309 1-4 NB = 65.0974 1-4 EEL = 869.9818 VDWAALS = -114.2450 EELEC = -1382.6408 EGB = -344.3466 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 45195.000 TEMP(K) = 311.96 PRESS = 0.0 Etot = -265.1341 EKtot = 234.3330 EPtot = -499.4671 BOND = 68.3402 ANGLE = 178.7864 DIHED = 155.6397 1-4 NB = 64.5885 1-4 EEL = 889.1970 VDWAALS = -110.7112 EELEC = -1398.1891 EGB = -347.1186 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 73000 TIME(PS) = 45196.000 TEMP(K) = 336.07 PRESS = 0.0 Etot = -264.1983 EKtot = 252.4438 EPtot = -516.6422 BOND = 68.1622 ANGLE = 154.4212 DIHED = 153.4009 1-4 NB = 59.0624 1-4 EEL = 889.2504 VDWAALS = -114.6349 EELEC = -1365.7643 EGB = -360.5400 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 45197.000 TEMP(K) = 312.24 PRESS = 0.0 Etot = -265.9836 EKtot = 234.5392 EPtot = -500.5228 BOND = 75.5309 ANGLE = 178.8481 DIHED = 152.0130 1-4 NB = 63.6420 1-4 EEL = 876.3005 VDWAALS = -116.7518 EELEC = -1349.8581 EGB = -380.2475 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 74000 TIME(PS) = 45198.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -264.9760 EKtot = 239.3725 EPtot = -504.3485 BOND = 70.1308 ANGLE = 174.3488 DIHED = 155.9776 1-4 NB = 60.8278 1-4 EEL = 880.1390 VDWAALS = -110.9920 EELEC = -1379.2060 EGB = -355.5745 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 45199.000 TEMP(K) = 319.88 PRESS = 0.0 Etot = -262.5017 EKtot = 240.2812 EPtot = -502.7829 BOND = 65.7703 ANGLE = 167.0627 DIHED = 164.5147 1-4 NB = 63.8438 1-4 EEL = 869.9989 VDWAALS = -106.4615 EELEC = -1377.4093 EGB = -350.1025 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 75000 TIME(PS) = 45200.000 TEMP(K) = 334.62 PRESS = 0.0 Etot = -261.9801 EKtot = 251.3538 EPtot = -513.3339 BOND = 69.7423 ANGLE = 173.7374 DIHED = 140.0527 1-4 NB = 66.3288 1-4 EEL = 875.5651 VDWAALS = -119.2211 EELEC = -1372.9496 EGB = -346.5895 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 45201.000 TEMP(K) = 341.19 PRESS = 0.0 Etot = -268.2111 EKtot = 256.2859 EPtot = -524.4970 BOND = 59.8016 ANGLE = 178.1984 DIHED = 147.8538 1-4 NB = 58.5571 1-4 EEL = 873.4670 VDWAALS = -114.3583 EELEC = -1342.4573 EGB = -385.5594 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 76000 TIME(PS) = 45202.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -266.1020 EKtot = 239.7253 EPtot = -505.8273 BOND = 65.2868 ANGLE = 173.0923 DIHED = 153.4833 1-4 NB = 66.0330 1-4 EEL = 892.7509 VDWAALS = -116.8280 EELEC = -1351.1322 EGB = -388.5134 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 45203.000 TEMP(K) = 341.91 PRESS = 0.0 Etot = -267.0746 EKtot = 256.8284 EPtot = -523.9030 BOND = 55.0173 ANGLE = 169.2765 DIHED = 148.8078 1-4 NB = 62.5908 1-4 EEL = 872.7808 VDWAALS = -113.9352 EELEC = -1336.8867 EGB = -381.5542 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 77000 TIME(PS) = 45204.000 TEMP(K) = 337.27 PRESS = 0.0 Etot = -268.0869 EKtot = 253.3418 EPtot = -521.4286 BOND = 67.7029 ANGLE = 169.9072 DIHED = 150.7625 1-4 NB = 64.0041 1-4 EEL = 883.4186 VDWAALS = -115.4609 EELEC = -1371.3302 EGB = -370.4328 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 45205.000 TEMP(K) = 317.36 PRESS = 0.0 Etot = -266.9613 EKtot = 238.3860 EPtot = -505.3473 BOND = 77.8811 ANGLE = 160.1344 DIHED = 152.0909 1-4 NB = 63.5616 1-4 EEL = 886.7822 VDWAALS = -112.2746 EELEC = -1384.7185 EGB = -348.8043 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 78000 TIME(PS) = 45206.000 TEMP(K) = 317.04 PRESS = 0.0 Etot = -267.5269 EKtot = 238.1474 EPtot = -505.6743 BOND = 68.3451 ANGLE = 165.4095 DIHED = 155.8821 1-4 NB = 64.0551 1-4 EEL = 881.1423 VDWAALS = -106.8619 EELEC = -1387.3564 EGB = -346.2901 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78500 TIME(PS) = 45207.000 TEMP(K) = 316.50 PRESS = 0.0 Etot = -269.9176 EKtot = 237.7433 EPtot = -507.6609 BOND = 73.5796 ANGLE = 172.7949 DIHED = 146.5456 1-4 NB = 68.7186 1-4 EEL = 875.1921 VDWAALS = -111.0560 EELEC = -1351.9576 EGB = -381.4780 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 79000 TIME(PS) = 45208.000 TEMP(K) = 315.16 PRESS = 0.0 Etot = -268.0716 EKtot = 236.7342 EPtot = -504.8058 BOND = 73.0510 ANGLE = 180.3779 DIHED = 145.3800 1-4 NB = 65.0468 1-4 EEL = 867.5024 VDWAALS = -116.5471 EELEC = -1340.2682 EGB = -379.3487 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79500 TIME(PS) = 45209.000 TEMP(K) = 321.72 PRESS = 0.0 Etot = -266.6069 EKtot = 241.6624 EPtot = -508.2693 BOND = 63.5379 ANGLE = 175.1191 DIHED = 143.1259 1-4 NB = 69.6468 1-4 EEL = 904.2939 VDWAALS = -109.3353 EELEC = -1355.0128 EGB = -399.6447 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 80000 TIME(PS) = 45210.000 TEMP(K) = 320.01 PRESS = 0.0 Etot = -263.7133 EKtot = 240.3768 EPtot = -504.0901 BOND = 66.3262 ANGLE = 178.0701 DIHED = 158.5200 1-4 NB = 65.4429 1-4 EEL = 878.7038 VDWAALS = -111.7396 EELEC = -1362.9402 EGB = -376.4734 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80500 TIME(PS) = 45211.000 TEMP(K) = 323.13 PRESS = 0.0 Etot = -265.1190 EKtot = 242.7191 EPtot = -507.8380 BOND = 63.5728 ANGLE = 169.2148 DIHED = 140.2270 1-4 NB = 68.7726 1-4 EEL = 894.4633 VDWAALS = -113.9255 EELEC = -1372.0401 EGB = -358.1229 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 81000 TIME(PS) = 45212.000 TEMP(K) = 315.95 PRESS = 0.0 Etot = -265.5669 EKtot = 237.3283 EPtot = -502.8952 BOND = 68.7307 ANGLE = 167.5162 DIHED = 149.2239 1-4 NB = 67.1189 1-4 EEL = 879.1618 VDWAALS = -106.3383 EELEC = -1377.6884 EGB = -350.6200 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81500 TIME(PS) = 45213.000 TEMP(K) = 331.27 PRESS = 0.0 Etot = -259.3660 EKtot = 248.8367 EPtot = -508.2027 BOND = 70.2416 ANGLE = 152.6389 DIHED = 161.1895 1-4 NB = 57.9948 1-4 EEL = 879.7778 VDWAALS = -113.7058 EELEC = -1356.6474 EGB = -359.6922 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 82000 TIME(PS) = 45214.000 TEMP(K) = 314.87 PRESS = 0.0 Etot = -253.8146 EKtot = 236.5208 EPtot = -490.3354 BOND = 79.9802 ANGLE = 156.7325 DIHED = 159.3320 1-4 NB = 64.0770 1-4 EEL = 872.4732 VDWAALS = -104.7023 EELEC = -1320.8978 EGB = -397.3303 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82500 TIME(PS) = 45215.000 TEMP(K) = 324.45 PRESS = 0.0 Etot = -256.5143 EKtot = 243.7160 EPtot = -500.2302 BOND = 69.4161 ANGLE = 177.0106 DIHED = 151.3188 1-4 NB = 57.4193 1-4 EEL = 862.9810 VDWAALS = -93.6297 EELEC = -1321.4638 EGB = -403.2824 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 83000 TIME(PS) = 45216.000 TEMP(K) = 325.88 PRESS = 0.0 Etot = -258.8760 EKtot = 244.7881 EPtot = -503.6640 BOND = 58.4725 ANGLE = 174.7181 DIHED = 147.8908 1-4 NB = 63.9739 1-4 EEL = 898.5175 VDWAALS = -105.6547 EELEC = -1365.3836 EGB = -376.1986 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83500 TIME(PS) = 45217.000 TEMP(K) = 342.91 PRESS = 0.0 Etot = -264.4375 EKtot = 257.5803 EPtot = -522.0178 BOND = 58.1050 ANGLE = 171.3127 DIHED = 153.0363 1-4 NB = 60.0724 1-4 EEL = 888.8880 VDWAALS = -110.6506 EELEC = -1422.7074 EGB = -320.0742 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 84000 TIME(PS) = 45218.000 TEMP(K) = 327.51 PRESS = 0.0 Etot = -268.2731 EKtot = 246.0082 EPtot = -514.2813 BOND = 62.7374 ANGLE = 165.4392 DIHED = 154.2992 1-4 NB = 63.3880 1-4 EEL = 908.2056 VDWAALS = -114.2784 EELEC = -1391.5738 EGB = -362.4986 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84500 TIME(PS) = 45219.000 TEMP(K) = 328.46 PRESS = 0.0 Etot = -267.5061 EKtot = 246.7277 EPtot = -514.2337 BOND = 55.9066 ANGLE = 163.0646 DIHED = 153.6946 1-4 NB = 63.4416 1-4 EEL = 897.2107 VDWAALS = -112.7943 EELEC = -1372.1425 EGB = -362.6151 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 85000 TIME(PS) = 45220.000 TEMP(K) = 316.43 PRESS = 0.0 Etot = -265.4864 EKtot = 237.6876 EPtot = -503.1740 BOND = 70.3411 ANGLE = 165.0508 DIHED = 165.1171 1-4 NB = 61.1736 1-4 EEL = 887.3614 VDWAALS = -113.2490 EELEC = -1393.8457 EGB = -345.1235 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85500 TIME(PS) = 45221.000 TEMP(K) = 311.69 PRESS = 0.0 Etot = -265.5228 EKtot = 234.1268 EPtot = -499.6496 BOND = 76.5465 ANGLE = 162.3349 DIHED = 150.9315 1-4 NB = 68.4402 1-4 EEL = 881.8748 VDWAALS = -113.3926 EELEC = -1381.4580 EGB = -344.9269 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 86000 TIME(PS) = 45222.000 TEMP(K) = 339.67 PRESS = 0.0 Etot = -267.5062 EKtot = 255.1466 EPtot = -522.6528 BOND = 62.8446 ANGLE = 161.8400 DIHED = 155.2561 1-4 NB = 61.4862 1-4 EEL = 881.3495 VDWAALS = -117.5499 EELEC = -1381.4380 EGB = -346.4413 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86500 TIME(PS) = 45223.000 TEMP(K) = 329.87 PRESS = 0.0 Etot = -269.4495 EKtot = 247.7854 EPtot = -517.2349 BOND = 61.5616 ANGLE = 161.3222 DIHED = 152.9992 1-4 NB = 67.8201 1-4 EEL = 902.0295 VDWAALS = -110.5037 EELEC = -1415.3376 EGB = -337.1262 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 87000 TIME(PS) = 45224.000 TEMP(K) = 320.61 PRESS = 0.0 Etot = -271.8137 EKtot = 240.8310 EPtot = -512.6447 BOND = 77.6396 ANGLE = 166.7391 DIHED = 151.3946 1-4 NB = 63.3235 1-4 EEL = 875.3296 VDWAALS = -116.3123 EELEC = -1395.3041 EGB = -335.4548 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87500 TIME(PS) = 45225.000 TEMP(K) = 317.90 PRESS = 0.0 Etot = -269.9002 EKtot = 238.7968 EPtot = -508.6970 BOND = 62.2237 ANGLE = 171.8739 DIHED = 149.5393 1-4 NB = 68.3169 1-4 EEL = 885.0057 VDWAALS = -110.5856 EELEC = -1407.2321 EGB = -327.8388 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 88000 TIME(PS) = 45226.000 TEMP(K) = 321.68 PRESS = 0.0 Etot = -270.2690 EKtot = 241.6321 EPtot = -511.9011 BOND = 66.5250 ANGLE = 169.2330 DIHED = 149.1570 1-4 NB = 62.7032 1-4 EEL = 882.0743 VDWAALS = -118.2036 EELEC = -1381.4904 EGB = -341.8996 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88500 TIME(PS) = 45227.000 TEMP(K) = 336.27 PRESS = 0.0 Etot = -270.4923 EKtot = 252.5888 EPtot = -523.0811 BOND = 77.5128 ANGLE = 156.3282 DIHED = 153.5978 1-4 NB = 69.4432 1-4 EEL = 906.7500 VDWAALS = -115.9948 EELEC = -1425.1670 EGB = -345.5513 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 89000 TIME(PS) = 45228.000 TEMP(K) = 329.36 PRESS = 0.0 Etot = -270.0771 EKtot = 247.3981 EPtot = -517.4752 BOND = 63.2583 ANGLE = 182.5555 DIHED = 147.4383 1-4 NB = 59.4371 1-4 EEL = 875.2910 VDWAALS = -121.5343 EELEC = -1369.7216 EGB = -354.1994 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89500 TIME(PS) = 45229.000 TEMP(K) = 313.27 PRESS = 0.0 Etot = -269.4162 EKtot = 235.3153 EPtot = -504.7315 BOND = 78.0096 ANGLE = 180.1461 DIHED = 150.5595 1-4 NB = 61.8365 1-4 EEL = 884.4712 VDWAALS = -116.0017 EELEC = -1397.4702 EGB = -346.2826 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 90000 TIME(PS) = 45230.000 TEMP(K) = 324.47 PRESS = 0.0 Etot = -270.4807 EKtot = 243.7268 EPtot = -514.2076 BOND = 73.8344 ANGLE = 170.1958 DIHED = 158.0662 1-4 NB = 58.9250 1-4 EEL = 879.2311 VDWAALS = -117.2694 EELEC = -1383.8251 EGB = -353.3656 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90500 TIME(PS) = 45231.000 TEMP(K) = 334.64 PRESS = 0.0 Etot = -270.8598 EKtot = 251.3685 EPtot = -522.2283 BOND = 74.2211 ANGLE = 166.3098 DIHED = 149.3767 1-4 NB = 62.7418 1-4 EEL = 884.1975 VDWAALS = -115.3253 EELEC = -1393.6861 EGB = -350.0638 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 91000 TIME(PS) = 45232.000 TEMP(K) = 321.40 PRESS = 0.0 Etot = -268.9366 EKtot = 241.4191 EPtot = -510.3557 BOND = 72.4490 ANGLE = 156.2972 DIHED = 156.5732 1-4 NB = 60.8883 1-4 EEL = 902.8043 VDWAALS = -120.5592 EELEC = -1391.7651 EGB = -347.0435 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91500 TIME(PS) = 45233.000 TEMP(K) = 324.11 PRESS = 0.0 Etot = -266.7397 EKtot = 243.4548 EPtot = -510.1945 BOND = 62.5425 ANGLE = 170.3259 DIHED = 155.8130 1-4 NB = 61.5337 1-4 EEL = 899.3045 VDWAALS = -120.6350 EELEC = -1382.9792 EGB = -356.0998 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 92000 TIME(PS) = 45234.000 TEMP(K) = 318.07 PRESS = 0.0 Etot = -268.1027 EKtot = 238.9174 EPtot = -507.0202 BOND = 63.7545 ANGLE = 185.2323 DIHED = 141.7377 1-4 NB = 68.9604 1-4 EEL = 890.2149 VDWAALS = -120.6101 EELEC = -1388.0946 EGB = -348.2154 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92500 TIME(PS) = 45235.000 TEMP(K) = 319.93 PRESS = 0.0 Etot = -269.1029 EKtot = 240.3177 EPtot = -509.4206 BOND = 63.0643 ANGLE = 181.2673 DIHED = 151.2877 1-4 NB = 60.1690 1-4 EEL = 894.9956 VDWAALS = -126.8469 EELEC = -1369.7820 EGB = -363.5757 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 93000 TIME(PS) = 45236.000 TEMP(K) = 336.37 PRESS = 0.0 Etot = -268.3998 EKtot = 252.6707 EPtot = -521.0705 BOND = 46.9119 ANGLE = 169.4504 DIHED = 154.2337 1-4 NB = 65.4759 1-4 EEL = 894.6555 VDWAALS = -119.1242 EELEC = -1375.1480 EGB = -357.5257 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93500 TIME(PS) = 45237.000 TEMP(K) = 327.89 PRESS = 0.0 Etot = -269.0881 EKtot = 246.2940 EPtot = -515.3821 BOND = 52.2411 ANGLE = 171.8886 DIHED = 156.2652 1-4 NB = 69.6459 1-4 EEL = 897.7106 VDWAALS = -111.9610 EELEC = -1407.9798 EGB = -343.1927 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 94000 TIME(PS) = 45238.000 TEMP(K) = 317.70 PRESS = 0.0 Etot = -266.1426 EKtot = 238.6454 EPtot = -504.7880 BOND = 74.9943 ANGLE = 173.1787 DIHED = 149.2101 1-4 NB = 59.8664 1-4 EEL = 897.6575 VDWAALS = -124.0503 EELEC = -1371.8924 EGB = -363.7523 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94500 TIME(PS) = 45239.000 TEMP(K) = 342.57 PRESS = 0.0 Etot = -266.2875 EKtot = 257.3266 EPtot = -523.6141 BOND = 61.6123 ANGLE = 159.2847 DIHED = 151.0954 1-4 NB = 67.6924 1-4 EEL = 900.1933 VDWAALS = -119.8881 EELEC = -1366.9272 EGB = -376.6768 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 95000 TIME(PS) = 45240.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -263.9147 EKtot = 239.2166 EPtot = -503.1314 BOND = 68.7941 ANGLE = 172.3826 DIHED = 146.3482 1-4 NB = 68.8817 1-4 EEL = 886.0580 VDWAALS = -111.3142 EELEC = -1364.4449 EGB = -369.8369 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95500 TIME(PS) = 45241.000 TEMP(K) = 323.98 PRESS = 0.0 Etot = -263.7590 EKtot = 243.3601 EPtot = -507.1191 BOND = 68.7464 ANGLE = 173.1050 DIHED = 152.5326 1-4 NB = 64.8247 1-4 EEL = 880.7667 VDWAALS = -100.8873 EELEC = -1402.4299 EGB = -343.7772 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 96000 TIME(PS) = 45242.000 TEMP(K) = 344.18 PRESS = 0.0 Etot = -261.8271 EKtot = 258.5335 EPtot = -520.3606 BOND = 65.3429 ANGLE = 161.0062 DIHED = 156.7766 1-4 NB = 60.7931 1-4 EEL = 876.1791 VDWAALS = -114.0031 EELEC = -1362.5333 EGB = -363.9221 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96500 TIME(PS) = 45243.000 TEMP(K) = 335.90 PRESS = 0.0 Etot = -260.9895 EKtot = 252.3104 EPtot = -513.2999 BOND = 69.3519 ANGLE = 162.5277 DIHED = 152.4282 1-4 NB = 58.1781 1-4 EEL = 869.2110 VDWAALS = -105.6606 EELEC = -1354.4289 EGB = -364.9074 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 97000 TIME(PS) = 45244.000 TEMP(K) = 329.10 PRESS = 0.0 Etot = -259.3002 EKtot = 247.2056 EPtot = -506.5058 BOND = 56.6010 ANGLE = 164.8050 DIHED = 148.9263 1-4 NB = 68.0123 1-4 EEL = 896.7730 VDWAALS = -99.6263 EELEC = -1363.0504 EGB = -378.9467 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97500 TIME(PS) = 45245.000 TEMP(K) = 338.16 PRESS = 0.0 Etot = -260.8246 EKtot = 254.0133 EPtot = -514.8379 BOND = 74.7667 ANGLE = 160.7020 DIHED = 150.6208 1-4 NB = 63.7579 1-4 EEL = 869.0876 VDWAALS = -112.8388 EELEC = -1367.1275 EGB = -353.8065 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 98000 TIME(PS) = 45246.000 TEMP(K) = 325.08 PRESS = 0.0 Etot = -260.5420 EKtot = 244.1845 EPtot = -504.7265 BOND = 67.4308 ANGLE = 164.6848 DIHED = 148.7526 1-4 NB = 63.3108 1-4 EEL = 885.8984 VDWAALS = -108.2199 EELEC = -1349.7931 EGB = -376.7908 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98500 TIME(PS) = 45247.000 TEMP(K) = 326.71 PRESS = 0.0 Etot = -255.8093 EKtot = 245.4096 EPtot = -501.2189 BOND = 59.9608 ANGLE = 180.1715 DIHED = 157.1069 1-4 NB = 62.6613 1-4 EEL = 883.8741 VDWAALS = -118.4330 EELEC = -1355.8743 EGB = -370.6862 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 99000 TIME(PS) = 45248.000 TEMP(K) = 324.40 PRESS = 0.0 Etot = -256.9490 EKtot = 243.6730 EPtot = -500.6220 BOND = 64.2240 ANGLE = 165.3397 DIHED = 147.1540 1-4 NB = 62.9053 1-4 EEL = 871.1099 VDWAALS = -101.7334 EELEC = -1349.2234 EGB = -360.3981 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99500 TIME(PS) = 45249.000 TEMP(K) = 347.12 PRESS = 0.0 Etot = -257.5661 EKtot = 260.7391 EPtot = -518.3052 BOND = 77.9080 ANGLE = 154.5378 DIHED = 150.7629 1-4 NB = 61.2541 1-4 EEL = 873.2580 VDWAALS = -107.1231 EELEC = -1332.5214 EGB = -396.3816 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 100000 TIME(PS) = 45250.000 TEMP(K) = 317.03 PRESS = 0.0 Etot = -258.7712 EKtot = 238.1361 EPtot = -496.9073 BOND = 74.3421 ANGLE = 166.0288 DIHED = 144.1049 1-4 NB = 64.1249 1-4 EEL = 896.5085 VDWAALS = -109.5417 EELEC = -1357.4532 EGB = -375.0216 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100500 TIME(PS) = 45251.000 TEMP(K) = 323.35 PRESS = 0.0 Etot = -260.3670 EKtot = 242.8859 EPtot = -503.2528 BOND = 75.4732 ANGLE = 174.1153 DIHED = 143.9114 1-4 NB = 64.1138 1-4 EEL = 879.3745 VDWAALS = -113.9458 EELEC = -1338.6627 EGB = -387.6326 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 101000 TIME(PS) = 45252.000 TEMP(K) = 337.10 PRESS = 0.0 Etot = -263.9017 EKtot = 253.2186 EPtot = -517.1203 BOND = 55.1534 ANGLE = 156.8786 DIHED = 162.1376 1-4 NB = 70.0427 1-4 EEL = 891.5738 VDWAALS = -114.1696 EELEC = -1388.3820 EGB = -350.3549 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 101500 TIME(PS) = 45253.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -261.2951 EKtot = 239.3990 EPtot = -500.6941 BOND = 76.2601 ANGLE = 168.6213 DIHED = 154.2236 1-4 NB = 61.7380 1-4 EEL = 866.6088 VDWAALS = -98.8421 EELEC = -1355.9655 EGB = -373.3383 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 102000 TIME(PS) = 45254.000 TEMP(K) = 350.24 PRESS = 0.0 Etot = -261.3936 EKtot = 263.0883 EPtot = -524.4819 BOND = 53.3616 ANGLE = 151.5965 DIHED = 161.5673 1-4 NB = 62.9134 1-4 EEL = 883.9339 VDWAALS = -114.8077 EELEC = -1339.0258 EGB = -384.0210 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 102500 TIME(PS) = 45255.000 TEMP(K) = 315.68 PRESS = 0.0 Etot = -261.5588 EKtot = 237.1234 EPtot = -498.6822 BOND = 68.8392 ANGLE = 168.2778 DIHED = 151.9260 1-4 NB = 65.0596 1-4 EEL = 889.7581 VDWAALS = -110.0152 EELEC = -1381.7683 EGB = -350.7593 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 103000 TIME(PS) = 45256.000 TEMP(K) = 344.58 PRESS = 0.0 Etot = -261.3272 EKtot = 258.8332 EPtot = -520.1604 BOND = 50.8929 ANGLE = 161.3088 DIHED = 152.9206 1-4 NB = 63.3738 1-4 EEL = 877.8355 VDWAALS = -101.9112 EELEC = -1352.0991 EGB = -372.4816 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 103500 TIME(PS) = 45257.000 TEMP(K) = 313.46 PRESS = 0.0 Etot = -259.2067 EKtot = 235.4554 EPtot = -494.6621 BOND = 70.3129 ANGLE = 159.3245 DIHED = 170.2844 1-4 NB = 63.2657 1-4 EEL = 885.1166 VDWAALS = -111.1185 EELEC = -1363.5120 EGB = -368.3357 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 104000 TIME(PS) = 45258.000 TEMP(K) = 335.67 PRESS = 0.0 Etot = -256.9406 EKtot = 252.1415 EPtot = -509.0821 BOND = 69.3347 ANGLE = 175.8494 DIHED = 144.8183 1-4 NB = 61.4208 1-4 EEL = 873.5808 VDWAALS = -105.0635 EELEC = -1352.9734 EGB = -376.0492 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 104500 TIME(PS) = 45259.000 TEMP(K) = 324.11 PRESS = 0.0 Etot = -257.7552 EKtot = 243.4571 EPtot = -501.2123 BOND = 73.4785 ANGLE = 174.2246 DIHED = 144.8369 1-4 NB = 62.7816 1-4 EEL = 885.9300 VDWAALS = -105.9972 EELEC = -1363.0121 EGB = -373.4547 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 105000 TIME(PS) = 45260.000 TEMP(K) = 316.05 PRESS = 0.0 Etot = -254.6871 EKtot = 237.4029 EPtot = -492.0899 BOND = 69.0303 ANGLE = 181.7289 DIHED = 155.4097 1-4 NB = 59.9556 1-4 EEL = 878.8998 VDWAALS = -102.0463 EELEC = -1348.4473 EGB = -386.6207 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 105500 TIME(PS) = 45261.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -252.2087 EKtot = 226.7260 EPtot = -478.9347 BOND = 84.7140 ANGLE = 178.9124 DIHED = 150.4061 1-4 NB = 60.2180 1-4 EEL = 862.2583 VDWAALS = -94.2617 EELEC = -1336.3213 EGB = -384.8606 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 106000 TIME(PS) = 45262.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -253.4311 EKtot = 239.5422 EPtot = -492.9734 BOND = 74.7572 ANGLE = 154.5565 DIHED = 149.7295 1-4 NB = 68.8755 1-4 EEL = 872.8894 VDWAALS = -98.6158 EELEC = -1344.1471 EGB = -371.0186 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 106500 TIME(PS) = 45263.000 TEMP(K) = 328.63 PRESS = 0.0 Etot = -257.7882 EKtot = 246.8566 EPtot = -504.6448 BOND = 60.4565 ANGLE = 178.0464 DIHED = 145.7395 1-4 NB = 63.1645 1-4 EEL = 871.7926 VDWAALS = -104.8792 EELEC = -1326.3520 EGB = -392.6131 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 107000 TIME(PS) = 45264.000 TEMP(K) = 327.16 PRESS = 0.0 Etot = -255.5231 EKtot = 245.7457 EPtot = -501.2688 BOND = 60.1188 ANGLE = 167.7485 DIHED = 153.2074 1-4 NB = 66.3201 1-4 EEL = 867.9831 VDWAALS = -100.8358 EELEC = -1331.8267 EGB = -383.9840 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 107500 TIME(PS) = 45265.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -254.9630 EKtot = 240.0161 EPtot = -494.9791 BOND = 73.1286 ANGLE = 164.1552 DIHED = 153.1446 1-4 NB = 63.3507 1-4 EEL = 863.7964 VDWAALS = -99.7015 EELEC = -1334.1673 EGB = -378.6857 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 108000 TIME(PS) = 45266.000 TEMP(K) = 316.30 PRESS = 0.0 Etot = -252.7913 EKtot