------------------------------------------------------- Amber 9 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 06/03/2005 at 10:00:25 [-O]verwriting output File Assignments: | MDIN: equil8.in | MDOUT: equil8.out |INPCRD: equil7.rst | PARM: TC5b.prmtop |RESTRT: equil8.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: equil8.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Stage 2 equilibration 1 35-40ns &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=999.0,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 = 35050.000 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) = 35051.000 TEMP(K) = 328.37 PRESS = 0.0 Etot = -274.1734 EKtot = 246.6563 EPtot = -520.8297 BOND = 64.6881 ANGLE = 167.3890 DIHED = 159.2625 1-4 NB = 62.9821 1-4 EEL = 871.4700 VDWAALS = -116.0350 EELEC = -1465.7304 EGB = -264.8560 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) = 35052.000 TEMP(K) = 335.69 PRESS = 0.0 Etot = -272.9777 EKtot = 252.1598 EPtot = -525.1375 BOND = 71.8874 ANGLE = 158.3775 DIHED = 157.5090 1-4 NB = 59.2536 1-4 EEL = 867.2562 VDWAALS = -115.2080 EELEC = -1428.9340 EGB = -295.2791 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 35053.000 TEMP(K) = 315.31 PRESS = 0.0 Etot = -272.5573 EKtot = 236.8489 EPtot = -509.4063 BOND = 60.4559 ANGLE = 167.8880 DIHED = 163.5453 1-4 NB = 68.4756 1-4 EEL = 877.1313 VDWAALS = -109.7141 EELEC = -1456.2429 EGB = -280.9454 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) = 35054.000 TEMP(K) = 335.04 PRESS = 0.0 Etot = -269.7982 EKtot = 251.6716 EPtot = -521.4698 BOND = 83.1059 ANGLE = 150.9573 DIHED = 155.5912 1-4 NB = 59.1056 1-4 EEL = 868.0739 VDWAALS = -107.7158 EELEC = -1460.8659 EGB = -269.7218 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 35055.000 TEMP(K) = 332.46 PRESS = 0.0 Etot = -268.0980 EKtot = 249.7309 EPtot = -517.8290 BOND = 65.6843 ANGLE = 155.2779 DIHED = 151.6976 1-4 NB = 64.9149 1-4 EEL = 899.3528 VDWAALS = -102.8544 EELEC = -1484.6236 EGB = -267.2785 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) = 35056.000 TEMP(K) = 327.76 PRESS = 0.0 Etot = -269.7392 EKtot = 246.2033 EPtot = -515.9425 BOND = 64.3855 ANGLE = 166.4510 DIHED = 158.2524 1-4 NB = 61.8160 1-4 EEL = 875.6815 VDWAALS = -111.7307 EELEC = -1465.7815 EGB = -265.0168 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 35057.000 TEMP(K) = 337.47 PRESS = 0.0 Etot = -270.9663 EKtot = 253.4947 EPtot = -524.4611 BOND = 74.1058 ANGLE = 160.9292 DIHED = 143.8809 1-4 NB = 59.0133 1-4 EEL = 868.8903 VDWAALS = -112.9661 EELEC = -1445.3244 EGB = -272.9900 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) = 35058.000 TEMP(K) = 341.48 PRESS = 0.0 Etot = -272.1077 EKtot = 256.5046 EPtot = -528.6124 BOND = 54.6561 ANGLE = 178.7723 DIHED = 146.6033 1-4 NB = 64.7472 1-4 EEL = 871.5002 VDWAALS = -114.5203 EELEC = -1438.5007 EGB = -291.8705 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 35059.000 TEMP(K) = 325.12 PRESS = 0.0 Etot = -271.1348 EKtot = 244.2182 EPtot = -515.3530 BOND = 64.3920 ANGLE = 167.3512 DIHED = 152.0147 1-4 NB = 65.7903 1-4 EEL = 891.1377 VDWAALS = -117.7641 EELEC = -1474.0102 EGB = -264.2646 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) = 35060.000 TEMP(K) = 306.50 PRESS = 0.0 Etot = -272.7264 EKtot = 230.2323 EPtot = -502.9586 BOND = 68.7062 ANGLE = 171.7069 DIHED = 156.4149 1-4 NB = 63.9706 1-4 EEL = 877.9626 VDWAALS = -110.4494 EELEC = -1453.1527 EGB = -278.1177 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 35061.000 TEMP(K) = 328.07 PRESS = 0.0 Etot = -273.3401 EKtot = 246.4353 EPtot = -519.7754 BOND = 63.6293 ANGLE = 164.4969 DIHED = 157.0980 1-4 NB = 61.8654 1-4 EEL = 882.2302 VDWAALS = -118.2806 EELEC = -1445.9762 EGB = -284.8383 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) = 35062.000 TEMP(K) = 315.46 PRESS = 0.0 Etot = -271.3304 EKtot = 236.9627 EPtot = -508.2932 BOND = 73.6602 ANGLE = 158.8183 DIHED = 161.6842 1-4 NB = 60.5347 1-4 EEL = 888.9207 VDWAALS = -116.9975 EELEC = -1448.8084 EGB = -286.1053 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 35063.000 TEMP(K) = 326.93 PRESS = 0.0 Etot = -274.4477 EKtot = 245.5737 EPtot = -520.0214 BOND = 70.3237 ANGLE = 172.1321 DIHED = 148.2099 1-4 NB = 62.4530 1-4 EEL = 880.0468 VDWAALS = -119.4228 EELEC = -1436.4539 EGB = -297.3102 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) = 35064.000 TEMP(K) = 326.07 PRESS = 0.0 Etot = -272.4391 EKtot = 244.9309 EPtot = -517.3700 BOND = 68.4670 ANGLE = 178.5264 DIHED = 157.8555 1-4 NB = 58.3321 1-4 EEL = 864.0807 VDWAALS = -123.5945 EELEC = -1438.3249 EGB = -282.7123 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 35065.000 TEMP(K) = 327.82 PRESS = 0.0 Etot = -272.2736 EKtot = 246.2455 EPtot = -518.5191 BOND = 73.2460 ANGLE = 166.8201 DIHED = 148.4311 1-4 NB = 65.3449 1-4 EEL = 881.7296 VDWAALS = -115.3754 EELEC = -1463.5650 EGB = -275.1503 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) = 35066.000 TEMP(K) = 342.98 PRESS = 0.0 Etot = -271.5839 EKtot = 257.6289 EPtot = -529.2128 BOND = 69.2755 ANGLE = 167.4385 DIHED = 154.1319 1-4 NB = 61.0553 1-4 EEL = 878.7626 VDWAALS = -117.2259 EELEC = -1475.0865 EGB = -267.5643 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 35067.000 TEMP(K) = 322.66 PRESS = 0.0 Etot = -271.5398 EKtot = 242.3658 EPtot = -513.9056 BOND = 71.1758 ANGLE = 170.2431 DIHED = 150.0908 1-4 NB = 67.1961 1-4 EEL = 883.6335 VDWAALS = -115.8798 EELEC = -1466.9115 EGB = -273.4535 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) = 35068.000 TEMP(K) = 314.81 PRESS = 0.0 Etot = -270.7968 EKtot = 236.4703 EPtot = -507.2671 BOND = 73.2015 ANGLE = 170.5667 DIHED = 152.3859 1-4 NB = 59.8604 1-4 EEL = 873.6085 VDWAALS = -108.6938 EELEC = -1447.3892 EGB = -280.8072 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 35069.000 TEMP(K) = 324.89 PRESS = 0.0 Etot = -266.4720 EKtot = 244.0431 EPtot = -510.5150 BOND = 68.8945 ANGLE = 165.8584 DIHED = 154.8549 1-4 NB = 55.4027 1-4 EEL = 892.6778 VDWAALS = -109.0352 EELEC = -1443.3588 EGB = -295.8094 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) = 35070.000 TEMP(K) = 327.85 PRESS = 0.0 Etot = -270.7249 EKtot = 246.2675 EPtot = -516.9924 BOND = 71.0649 ANGLE = 154.8988 DIHED = 161.9106 1-4 NB = 63.4566 1-4 EEL = 890.0931 VDWAALS = -112.9756 EELEC = -1473.1876 EGB = -272.2532 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 35071.000 TEMP(K) = 307.29 PRESS = 0.0 Etot = -268.2149 EKtot = 230.8244 EPtot = -499.0393 BOND = 74.2622 ANGLE = 170.8373 DIHED = 167.8657 1-4 NB = 59.5525 1-4 EEL = 889.1463 VDWAALS = -120.9971 EELEC = -1434.7973 EGB = -304.9089 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) = 35072.000 TEMP(K) = 316.03 PRESS = 0.0 Etot = -268.9038 EKtot = 237.3883 EPtot = -506.2921 BOND = 85.1649 ANGLE = 171.4342 DIHED = 154.8180 1-4 NB = 63.1700 1-4 EEL = 875.7328 VDWAALS = -121.3601 EELEC = -1470.1100 EGB = -265.1420 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 35073.000 TEMP(K) = 306.42 PRESS = 0.0 Etot = -268.9249 EKtot = 230.1731 EPtot = -499.0980 BOND = 79.9067 ANGLE = 173.0471 DIHED = 154.5828 1-4 NB = 58.2873 1-4 EEL = 885.2068 VDWAALS = -113.3260 EELEC = -1452.4704 EGB = -284.3321 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) = 35074.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -270.5225 EKtot = 226.6782 EPtot = -497.2007 BOND = 72.9723 ANGLE = 176.5545 DIHED = 149.1172 1-4 NB = 67.3322 1-4 EEL = 896.3597 VDWAALS = -108.6221 EELEC = -1493.4077 EGB = -257.5069 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 35075.000 TEMP(K) = 320.38 PRESS = 0.0 Etot = -270.3938 EKtot = 240.6547 EPtot = -511.0484 BOND = 74.2103 ANGLE = 170.3621 DIHED = 153.5538 1-4 NB = 60.8856 1-4 EEL = 879.1272 VDWAALS = -116.3385 EELEC = -1453.8221 EGB = -279.0268 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) = 35076.000 TEMP(K) = 311.79 PRESS = 0.0 Etot = -270.4298 EKtot = 234.2035 EPtot = -504.6333 BOND = 81.7206 ANGLE = 157.5727 DIHED = 157.0611 1-4 NB = 64.2581 1-4 EEL = 895.5755 VDWAALS = -117.6280 EELEC = -1466.1205 EGB = -277.0728 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 35077.000 TEMP(K) = 309.67 PRESS = 0.0 Etot = -271.0537 EKtot = 232.6143 EPtot = -503.6681 BOND = 67.3089 ANGLE = 170.2786 DIHED = 155.9189 1-4 NB = 68.0600 1-4 EEL = 885.9918 VDWAALS = -114.2734 EELEC = -1459.3093 EGB = -277.6435 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) = 35078.000 TEMP(K) = 333.57 PRESS = 0.0 Etot = -270.6040 EKtot = 250.5667 EPtot = -521.1707 BOND = 71.2968 ANGLE = 163.3975 DIHED = 146.3407 1-4 NB = 67.3193 1-4 EEL = 881.5551 VDWAALS = -115.3088 EELEC = -1460.5490 EGB = -275.2224 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 35079.000 TEMP(K) = 321.35 PRESS = 0.0 Etot = -271.3563 EKtot = 241.3844 EPtot = -512.7408 BOND = 64.7413 ANGLE = 166.2210 DIHED = 159.0529 1-4 NB = 66.2451 1-4 EEL = 890.2727 VDWAALS = -115.4120 EELEC = -1449.3366 EGB = -294.5252 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) = 35080.000 TEMP(K) = 334.11 PRESS = 0.0 Etot = -272.8664 EKtot = 250.9665 EPtot = -523.8329 BOND = 62.1612 ANGLE = 173.4283 DIHED = 150.2135 1-4 NB = 56.7001 1-4 EEL = 881.1134 VDWAALS = -124.3890 EELEC = -1434.4918 EGB = -288.5686 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 35081.000 TEMP(K) = 310.72 PRESS = 0.0 Etot = -271.5982 EKtot = 233.3968 EPtot = -504.9950 BOND = 62.5509 ANGLE = 164.4048 DIHED = 164.7292 1-4 NB = 68.2843 1-4 EEL = 883.1327 VDWAALS = -116.8313 EELEC = -1407.1132 EGB = -324.1523 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) = 35082.000 TEMP(K) = 331.27 PRESS = 0.0 Etot = -273.6114 EKtot = 248.8384 EPtot = -522.4498 BOND = 62.7255 ANGLE = 167.2088 DIHED = 155.5553 1-4 NB = 60.3387 1-4 EEL = 892.1860 VDWAALS = -123.3487 EELEC = -1428.2807 EGB = -308.8348 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 35083.000 TEMP(K) = 312.92 PRESS = 0.0 Etot = -271.7221 EKtot = 235.0530 EPtot = -506.7751 BOND = 64.8238 ANGLE = 163.1824 DIHED = 160.7463 1-4 NB = 69.8691 1-4 EEL = 900.8807 VDWAALS = -127.1611 EELEC = -1456.3676 EGB = -282.7485 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) = 35084.000 TEMP(K) = 330.78 PRESS = 0.0 Etot = -274.3994 EKtot = 248.4719 EPtot = -522.8713 BOND = 59.7209 ANGLE = 155.0686 DIHED = 162.8846 1-4 NB = 68.5630 1-4 EEL = 894.6765 VDWAALS = -124.5348 EELEC = -1455.1175 EGB = -284.1326 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 35085.000 TEMP(K) = 309.76 PRESS = 0.0 Etot = -273.6260 EKtot = 232.6820 EPtot = -506.3080 BOND = 65.8214 ANGLE = 172.0162 DIHED = 155.9125 1-4 NB = 67.5275 1-4 EEL = 889.9421 VDWAALS = -123.9030 EELEC = -1370.6093 EGB = -363.0154 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) = 35086.000 TEMP(K) = 321.27 PRESS = 0.0 Etot = -270.8419 EKtot = 241.3238 EPtot = -512.1658 BOND = 72.1589 ANGLE = 156.1713 DIHED = 164.5260 1-4 NB = 57.9989 1-4 EEL = 869.8203 VDWAALS = -114.1414 EELEC = -1341.1788 EGB = -377.5211 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 35087.000 TEMP(K) = 341.27 PRESS = 0.0 Etot = -271.4457 EKtot = 256.3471 EPtot = -527.7928 BOND = 65.9634 ANGLE = 152.0934 DIHED = 154.8645 1-4 NB = 65.7987 1-4 EEL = 885.5240 VDWAALS = -112.7446 EELEC = -1374.2535 EGB = -365.0386 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) = 35088.000 TEMP(K) = 315.90 PRESS = 0.0 Etot = -266.5888 EKtot = 237.2903 EPtot = -503.8791 BOND = 66.2250 ANGLE = 168.6458 DIHED = 157.1935 1-4 NB = 61.1032 1-4 EEL = 894.1610 VDWAALS = -106.0765 EELEC = -1379.7669 EGB = -365.3642 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 35089.000 TEMP(K) = 333.80 PRESS = 0.0 Etot = -268.7879 EKtot = 250.7331 EPtot = -519.5210 BOND = 68.3223 ANGLE = 147.0477 DIHED = 155.1097 1-4 NB = 65.9664 1-4 EEL = 879.3424 VDWAALS = -109.0215 EELEC = -1353.5156 EGB = -372.7723 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) = 35090.000 TEMP(K) = 343.63 PRESS = 0.0 Etot = -268.7756 EKtot = 258.1194 EPtot = -526.8950 BOND = 71.4219 ANGLE = 157.3896 DIHED = 150.5762 1-4 NB = 59.6370 1-4 EEL = 891.4594 VDWAALS = -112.3737 EELEC = -1370.4028 EGB = -374.6026 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 35091.000 TEMP(K) = 309.41 PRESS = 0.0 Etot = -267.6968 EKtot = 232.4196 EPtot = -500.1164 BOND = 56.6041 ANGLE = 188.3605 DIHED = 165.3644 1-4 NB = 61.8327 1-4 EEL = 883.3883 VDWAALS = -111.5825 EELEC = -1382.5711 EGB = -361.5128 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) = 35092.000 TEMP(K) = 334.89 PRESS = 0.0 Etot = -269.0496 EKtot = 251.5574 EPtot = -520.6069 BOND = 67.9670 ANGLE = 156.5887 DIHED = 153.9567 1-4 NB = 61.5688 1-4 EEL = 880.6178 VDWAALS = -123.1374 EELEC = -1373.9255 EGB = -344.2431 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 35093.000 TEMP(K) = 306.95 PRESS = 0.0 Etot = -265.3818 EKtot = 230.5659 EPtot = -495.9477 BOND = 63.5525 ANGLE = 171.6663 DIHED = 160.7477 1-4 NB = 66.8570 1-4 EEL = 870.5058 VDWAALS = -113.3211 EELEC = -1381.2013 EGB = -334.7547 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) = 35094.000 TEMP(K) = 331.99 PRESS = 0.0 Etot = -262.9853 EKtot = 249.3744 EPtot = -512.3597 BOND = 61.3167 ANGLE = 161.5706 DIHED = 170.7783 1-4 NB = 62.6181 1-4 EEL = 877.2179 VDWAALS = -96.9459 EELEC = -1409.5530 EGB = -339.3624 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 35095.000 TEMP(K) = 345.26 PRESS = 0.0 Etot = -266.2515 EKtot = 259.3421 EPtot = -525.5937 BOND = 60.4439 ANGLE = 151.6880 DIHED = 155.0399 1-4 NB = 64.1636 1-4 EEL = 889.5844 VDWAALS = -111.9507 EELEC = -1387.2547 EGB = -347.3081 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) = 35096.000 TEMP(K) = 317.09 PRESS = 0.0 Etot = -265.7130 EKtot = 238.1865 EPtot = -503.8995 BOND = 57.3914 ANGLE = 171.3049 DIHED = 150.9923 1-4 NB = 67.1753 1-4 EEL = 882.7925 VDWAALS = -113.7384 EELEC = -1359.1417 EGB = -360.6757 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 35097.000 TEMP(K) = 309.34 PRESS = 0.0 Etot = -265.7803 EKtot = 232.3636 EPtot = -498.1439 BOND = 60.1856 ANGLE = 169.8447 DIHED = 165.0860 1-4 NB = 64.4841 1-4 EEL = 885.1187 VDWAALS = -113.5558 EELEC = -1348.0206 EGB = -381.2866 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) = 35098.000 TEMP(K) = 305.98 PRESS = 0.0 Etot = -267.9051 EKtot = 229.8419 EPtot = -497.7470 BOND = 58.2532 ANGLE = 171.5586 DIHED = 160.7598 1-4 NB = 63.8815 1-4 EEL = 889.8432 VDWAALS = -107.0525 EELEC = -1366.0537 EGB = -368.9371 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 35099.000 TEMP(K) = 332.43 PRESS = 0.0 Etot = -268.3734 EKtot = 249.7044 EPtot = -518.0778 BOND = 65.4485 ANGLE = 144.4259 DIHED = 155.1940 1-4 NB = 68.1860 1-4 EEL = 895.0857 VDWAALS = -112.4355 EELEC = -1364.8703 EGB = -369.1123 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) = 35100.000 TEMP(K) = 322.12 PRESS = 0.0 Etot = -267.1180 EKtot = 241.9603 EPtot = -509.0782 BOND = 69.8483 ANGLE = 172.0699 DIHED = 158.2253 1-4 NB = 61.8349 1-4 EEL = 874.5553 VDWAALS = -116.3731 EELEC = -1350.1097 EGB = -379.1290 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 35101.000 TEMP(K) = 339.85 PRESS = 0.0 Etot = -269.5871 EKtot = 255.2835 EPtot = -524.8707 BOND = 63.6028 ANGLE = 149.8150 DIHED = 156.9805 1-4 NB = 65.6593 1-4 EEL = 884.0237 VDWAALS = -110.1464 EELEC = -1364.6313 EGB = -370.1744 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) = 35102.000 TEMP(K) = 332.23 PRESS = 0.0 Etot = -267.8565 EKtot = 249.5547 EPtot = -517.4111 BOND = 63.7761 ANGLE = 163.8044 DIHED = 152.3068 1-4 NB = 60.6616 1-4 EEL = 884.8120 VDWAALS = -122.3090 EELEC = -1347.2534 EGB = -373.2098 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 35103.000 TEMP(K) = 338.17 PRESS = 0.0 Etot = -271.0477 EKtot = 254.0159 EPtot = -525.0635 BOND = 65.1612 ANGLE = 161.9129 DIHED = 150.2196 1-4 NB = 65.5957 1-4 EEL = 884.2102 VDWAALS = -116.3810 EELEC = -1378.5819 EGB = -357.2001 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) = 35104.000 TEMP(K) = 340.20 PRESS = 0.0 Etot = -271.4614 EKtot = 255.5434 EPtot = -527.0048 BOND = 58.4001 ANGLE = 162.4322 DIHED = 152.2142 1-4 NB = 62.6201 1-4 EEL = 881.1577 VDWAALS = -119.4795 EELEC = -1363.2810 EGB = -361.0685 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 35105.000 TEMP(K) = 339.33 PRESS = 0.0 Etot = -268.7245 EKtot = 254.8895 EPtot = -523.6139 BOND = 59.3933 ANGLE = 169.8239 DIHED = 158.6382 1-4 NB = 60.0947 1-4 EEL = 860.3549 VDWAALS = -114.0326 EELEC = -1352.2979 EGB = -365.5885 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) = 35106.000 TEMP(K) = 309.85 PRESS = 0.0 Etot = -266.6865 EKtot = 232.7454 EPtot = -499.4320 BOND = 69.0632 ANGLE = 164.1107 DIHED = 158.4271 1-4 NB = 66.0437 1-4 EEL = 856.8019 VDWAALS = -104.7540 EELEC = -1334.4175 EGB = -374.7070 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 35107.000 TEMP(K) = 324.67 PRESS = 0.0 Etot = -262.8844 EKtot = 243.8785 EPtot = -506.7629 BOND = 61.7532 ANGLE = 170.5595 DIHED = 157.5791 1-4 NB = 67.9737 1-4 EEL = 858.3306 VDWAALS = -111.3962 EELEC = -1343.4603 EGB = -368.1025 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 = 29000 TIME(PS) = 35108.000 TEMP(K) = 338.89 PRESS = 0.0 Etot = -262.2990 EKtot = 254.5596 EPtot = -516.8586 BOND = 55.4375 ANGLE = 162.4098 DIHED = 160.2209 1-4 NB = 65.7914 1-4 EEL = 871.6254 VDWAALS = -109.3040 EELEC = -1352.2665 EGB = -370.7731 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 35109.000 TEMP(K) = 335.79 PRESS = 0.0 Etot = -262.8341 EKtot = 252.2289 EPtot = -515.0630 BOND = 72.3714 ANGLE = 144.5557 DIHED = 158.4344 1-4 NB = 64.8652 1-4 EEL = 880.2938 VDWAALS = -112.9139 EELEC = -1366.9425 EGB = -355.7270 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) = 35110.000 TEMP(K) = 314.41 PRESS = 0.0 Etot = -266.1600 EKtot = 236.1689 EPtot = -502.3289 BOND = 71.4133 ANGLE = 153.5385 DIHED = 160.2726 1-4 NB = 65.9640 1-4 EEL = 899.1301 VDWAALS = -108.7639 EELEC = -1397.8064 EGB = -346.0772 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 35111.000 TEMP(K) = 324.40 PRESS = 0.0 Etot = -266.5019 EKtot = 243.6741 EPtot = -510.1760 BOND = 64.2776 ANGLE = 164.2996 DIHED = 156.8287 1-4 NB = 60.8036 1-4 EEL = 879.0031 VDWAALS = -117.8150 EELEC = -1362.5087 EGB = -355.0649 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) = 35112.000 TEMP(K) = 325.33 PRESS = 0.0 Etot = -264.8303 EKtot = 244.3726 EPtot = -509.2029 BOND = 84.7227 ANGLE = 159.5943 DIHED = 152.5160 1-4 NB = 59.7614 1-4 EEL = 889.0400 VDWAALS = -116.1061 EELEC = -1378.1983 EGB = -360.5329 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 35113.000 TEMP(K) = 328.34 PRESS = 0.0 Etot = -265.4435 EKtot = 246.6376 EPtot = -512.0811 BOND = 65.4714 ANGLE = 164.2227 DIHED = 153.5034 1-4 NB = 61.5786 1-4 EEL = 876.0273 VDWAALS = -115.5223 EELEC = -1372.5187 EGB = -344.8435 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) = 35114.000 TEMP(K) = 326.77 PRESS = 0.0 Etot = -263.4718 EKtot = 245.4573 EPtot = -508.9291 BOND = 56.8115 ANGLE = 157.1721 DIHED = 171.9719 1-4 NB = 66.7034 1-4 EEL = 905.1256 VDWAALS = -108.7326 EELEC = -1405.1990 EGB = -352.7820 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 35115.000 TEMP(K) = 316.73 PRESS = 0.0 Etot = -264.9577 EKtot = 237.9165 EPtot = -502.8743 BOND = 66.8660 ANGLE = 164.3408 DIHED = 161.9091 1-4 NB = 63.7637 1-4 EEL = 888.9329 VDWAALS = -107.3025 EELEC = -1398.0495 EGB = -343.3348 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) = 35116.000 TEMP(K) = 319.95 PRESS = 0.0 Etot = -263.9394 EKtot = 240.3342 EPtot = -504.2736 BOND = 71.1507 ANGLE = 176.2608 DIHED = 150.4970 1-4 NB = 58.0890 1-4 EEL = 859.0230 VDWAALS = -105.5916 EELEC = -1373.6006 EGB = -340.1019 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 35117.000 TEMP(K) = 319.59 PRESS = 0.0 Etot = -263.6244 EKtot = 240.0619 EPtot = -503.6862 BOND = 62.4908 ANGLE = 170.5104 DIHED = 152.1813 1-4 NB = 68.5816 1-4 EEL = 892.3744 VDWAALS = -116.8871 EELEC = -1376.8073 EGB = -356.1303 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) = 35118.000 TEMP(K) = 313.57 PRESS = 0.0 Etot = -264.1184 EKtot = 235.5403 EPtot = -499.6586 BOND = 67.6056 ANGLE = 167.8175 DIHED = 150.8952 1-4 NB = 63.5170 1-4 EEL = 890.9355 VDWAALS = -109.1253 EELEC = -1362.8526 EGB = -368.4517 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 35119.000 TEMP(K) = 333.38 PRESS = 0.0 Etot = -267.2317 EKtot = 250.4196 EPtot = -517.6513 BOND = 59.2774 ANGLE = 166.9759 DIHED = 153.0598 1-4 NB = 61.5218 1-4 EEL = 884.6262 VDWAALS = -111.5283 EELEC = -1369.3032 EGB = -362.2810 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) = 35120.000 TEMP(K) = 306.99 PRESS = 0.0 Etot = -263.8262 EKtot = 230.5966 EPtot = -494.4228 BOND = 72.3741 ANGLE = 156.0821 DIHED = 159.8247 1-4 NB = 66.4902 1-4 EEL = 896.1743 VDWAALS = -108.0935 EELEC = -1403.5597 EGB = -333.7150 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 35121.000 TEMP(K) = 308.60 PRESS = 0.0 Etot = -264.9383 EKtot = 231.8082 EPtot = -496.7464 BOND = 58.0261 ANGLE = 177.7865 DIHED = 162.4218 1-4 NB = 61.6816 1-4 EEL = 889.7988 VDWAALS = -110.0397 EELEC = -1428.0327 EGB = -308.3887 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) = 35122.000 TEMP(K) = 336.24 PRESS = 0.0 Etot = -265.9179 EKtot = 252.5712 EPtot = -518.4891 BOND = 81.2494 ANGLE = 147.2954 DIHED = 153.6863 1-4 NB = 57.2790 1-4 EEL = 863.8477 VDWAALS = -108.5242 EELEC = -1399.5342 EGB = -313.7886 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 35123.000 TEMP(K) = 314.32 PRESS = 0.0 Etot = -266.3612 EKtot = 236.1054 EPtot = -502.4666 BOND = 62.7818 ANGLE = 174.6840 DIHED = 156.4065 1-4 NB = 62.4015 1-4 EEL = 873.7983 VDWAALS = -108.0835 EELEC = -1433.0393 EGB = -291.4159 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) = 35124.000 TEMP(K) = 339.54 PRESS = 0.0 Etot = -264.0392 EKtot = 255.0450 EPtot = -519.0842 BOND = 70.7605 ANGLE = 164.0674 DIHED = 156.7027 1-4 NB = 58.9947 1-4 EEL = 878.0135 VDWAALS = -116.4294 EELEC = -1463.9352 EGB = -267.2583 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 35125.000 TEMP(K) = 331.14 PRESS = 0.0 Etot = -262.7247 EKtot = 248.7374 EPtot = -511.4621 BOND = 67.6722 ANGLE = 174.2118 DIHED = 149.2358 1-4 NB = 53.0647 1-4 EEL = 876.9758 VDWAALS = -119.3826 EELEC = -1417.9553 EGB = -295.2845 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) = 35126.000 TEMP(K) = 324.28 PRESS = 0.0 Etot = -263.2842 EKtot = 243.5843 EPtot = -506.8685 BOND = 63.5186 ANGLE = 176.2575 DIHED = 155.3029 1-4 NB = 64.7519 1-4 EEL = 875.7012 VDWAALS = -121.4680 EELEC = -1394.7043 EGB = -326.2285 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 35127.000 TEMP(K) = 356.29 PRESS = 0.0 Etot = -267.7526 EKtot = 267.6276 EPtot = -535.3802 BOND = 64.6108 ANGLE = 163.9463 DIHED = 154.6547 1-4 NB = 61.0405 1-4 EEL = 872.8872 VDWAALS = -122.1847 EELEC = -1455.1807 EGB = -275.1543 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) = 35128.000 TEMP(K) = 323.94 PRESS = 0.0 Etot = -267.1528 EKtot = 243.3303 EPtot = -510.4830 BOND = 73.6053 ANGLE = 162.4673 DIHED = 159.3190 1-4 NB = 64.2254 1-4 EEL = 872.6871 VDWAALS = -117.7118 EELEC = -1450.6295 EGB = -274.4459 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 35129.000 TEMP(K) = 320.17 PRESS = 0.0 Etot = -266.0773 EKtot = 240.4969 EPtot = -506.5742 BOND = 67.4791 ANGLE = 182.9659 DIHED = 152.6641 1-4 NB = 58.7174 1-4 EEL = 858.0708 VDWAALS = -113.4357 EELEC = -1439.9152 EGB = -273.1205 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) = 35130.000 TEMP(K) = 311.32 PRESS = 0.0 Etot = -267.0176 EKtot = 233.8486 EPtot = -500.8662 BOND = 75.7128 ANGLE = 171.2742 DIHED = 157.5972 1-4 NB = 58.9178 1-4 EEL = 891.8168 VDWAALS = -114.1276 EELEC = -1445.5410 EGB = -296.5164 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 35131.000 TEMP(K) = 334.49 PRESS = 0.0 Etot = -268.3868 EKtot = 251.2543 EPtot = -519.6412 BOND = 70.8375 ANGLE = 163.4248 DIHED = 150.0307 1-4 NB = 62.1240 1-4 EEL = 870.6267 VDWAALS = -104.2621 EELEC = -1448.2068 EGB = -284.2161 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) = 35132.000 TEMP(K) = 338.04 PRESS = 0.0 Etot = -268.5514 EKtot = 253.9199 EPtot = -522.4713 BOND = 69.2551 ANGLE = 178.8081 DIHED = 149.6307 1-4 NB = 55.8122 1-4 EEL = 871.3598 VDWAALS = -118.5494 EELEC = -1448.6556 EGB = -280.1323 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 35133.000 TEMP(K) = 335.97 PRESS = 0.0 Etot = -269.6400 EKtot = 252.3680 EPtot = -522.0080 BOND = 76.0581 ANGLE = 160.2958 DIHED = 147.5803 1-4 NB = 57.5326 1-4 EEL = 868.9126 VDWAALS = -114.1918 EELEC = -1413.9836 EGB = -304.2120 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) = 35134.000 TEMP(K) = 305.63 PRESS = 0.0 Etot = -269.7095 EKtot = 229.5734 EPtot = -499.2829 BOND = 59.0132 ANGLE = 175.9374 DIHED = 158.2649 1-4 NB = 61.1347 1-4 EEL = 865.5127 VDWAALS = -112.2975 EELEC = -1391.7275 EGB = -315.1209 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 35135.000 TEMP(K) = 327.93 PRESS = 0.0 Etot = -270.4485 EKtot = 246.3246 EPtot = -516.7731 BOND = 57.8718 ANGLE = 169.0212 DIHED = 149.7668 1-4 NB = 65.4256 1-4 EEL = 866.9921 VDWAALS = -113.4925 EELEC = -1400.2554 EGB = -312.1028 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) = 35136.000 TEMP(K) = 325.04 PRESS = 0.0 Etot = -265.6095 EKtot = 244.1538 EPtot = -509.7633 BOND = 67.9465 ANGLE = 162.5487 DIHED = 155.5969 1-4 NB = 62.8205 1-4 EEL = 883.2483 VDWAALS = -117.0560 EELEC = -1355.8286 EGB = -369.0397 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 35137.000 TEMP(K) = 330.69 PRESS = 0.0 Etot = -270.2735 EKtot = 248.3996 EPtot = -518.6731 BOND = 65.9942 ANGLE = 173.3225 DIHED = 160.7166 1-4 NB = 60.3023 1-4 EEL = 870.0674 VDWAALS = -117.8011 EELEC = -1361.0299 EGB = -370.2449 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) = 35138.000 TEMP(K) = 326.78 PRESS = 0.0 Etot = -270.8852 EKtot = 245.4662 EPtot = -516.3514 BOND = 78.8698 ANGLE = 152.7666 DIHED = 150.7425 1-4 NB = 67.2141 1-4 EEL = 887.6634 VDWAALS = -116.2984 EELEC = -1353.1689 EGB = -384.1404 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 35139.000 TEMP(K) = 351.25 PRESS = 0.0 Etot = -272.9149 EKtot = 263.8411 EPtot = -536.7560 BOND = 66.4222 ANGLE = 160.8857 DIHED = 144.5429 1-4 NB = 55.1871 1-4 EEL = 872.7251 VDWAALS = -119.4713 EELEC = -1373.8162 EGB = -343.2317 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) = 35140.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -268.3970 EKtot = 227.8274 EPtot = -496.2244 BOND = 63.2724 ANGLE = 179.6684 DIHED = 147.9283 1-4 NB = 70.8984 1-4 EEL = 866.3215 VDWAALS = -114.1867 EELEC = -1347.1740 EGB = -362.9528 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 35141.000 TEMP(K) = 315.55 PRESS = 0.0 Etot = -267.6967 EKtot = 237.0253 EPtot = -504.7220 BOND = 73.4947 ANGLE = 167.6387 DIHED = 154.2635 1-4 NB = 66.1894 1-4 EEL = 851.8093 VDWAALS = -109.6563 EELEC = -1328.4724 EGB = -379.9888 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) = 35142.000 TEMP(K) = 331.93 PRESS = 0.0 Etot = -267.2981 EKtot = 249.3312 EPtot = -516.6293 BOND = 54.3709 ANGLE = 174.7961 DIHED = 153.7775 1-4 NB = 63.2761 1-4 EEL = 870.7358 VDWAALS = -107.0118 EELEC = -1357.8659 EGB = -368.7082 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 35143.000 TEMP(K) = 331.22 PRESS = 0.0 Etot = -267.4425 EKtot = 248.8010 EPtot = -516.2435 BOND = 65.8361 ANGLE = 162.8899 DIHED = 156.5786 1-4 NB = 56.9204 1-4 EEL = 878.3599 VDWAALS = -111.2123 EELEC = -1343.1072 EGB = -382.5090 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) = 35144.000 TEMP(K) = 312.88 PRESS = 0.0 Etot = -268.7987 EKtot = 235.0195 EPtot = -503.8181 BOND = 68.7392 ANGLE = 147.7970 DIHED = 167.0992 1-4 NB = 65.9907 1-4 EEL = 889.6497 VDWAALS = -95.3244 EELEC = -1359.9058 EGB = -387.8638 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 35145.000 TEMP(K) = 331.40 PRESS = 0.0 Etot = -267.9346 EKtot = 248.9356 EPtot = -516.8702 BOND = 53.6351 ANGLE = 181.4672 DIHED = 146.9873 1-4 NB = 61.6980 1-4 EEL = 850.0043 VDWAALS = -100.6049 EELEC = -1335.3562 EGB = -374.7010 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) = 35146.000 TEMP(K) = 322.66 PRESS = 0.0 Etot = -269.7058 EKtot = 242.3699 EPtot = -512.0757 BOND = 68.6178 ANGLE = 156.5755 DIHED = 156.9158 1-4 NB = 60.6034 1-4 EEL = 901.9024 VDWAALS = -113.9910 EELEC = -1337.4750 EGB = -405.2246 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 35147.000 TEMP(K) = 316.17 PRESS = 0.0 Etot = -266.7529 EKtot = 237.4935 EPtot = -504.2464 BOND = 65.8634 ANGLE = 171.2263 DIHED = 153.5798 1-4 NB = 66.5959 1-4 EEL = 886.7993 VDWAALS = -114.2056 EELEC = -1323.7558 EGB = -410.3497 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) = 35148.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -266.2254 EKtot = 239.9555 EPtot = -506.1809 BOND = 57.7326 ANGLE = 170.4498 DIHED = 158.0622 1-4 NB = 66.8203 1-4 EEL = 892.6985 VDWAALS = -105.3307 EELEC = -1344.2993 EGB = -402.3142 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 35149.000 TEMP(K) = 325.38 PRESS = 0.0 Etot = -267.1255 EKtot = 244.4100 EPtot = -511.5355 BOND = 59.0490 ANGLE = 164.4744 DIHED = 158.9792 1-4 NB = 63.6331 1-4 EEL = 881.0866 VDWAALS = -108.0844 EELEC = -1320.4981 EGB = -410.1754 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) = 35150.000 TEMP(K) = 329.89 PRESS = 0.0 Etot = -265.2884 EKtot = 247.8000 EPtot = -513.0885 BOND = 65.1151 ANGLE = 158.7401 DIHED = 150.0169 1-4 NB = 68.6163 1-4 EEL = 892.5532 VDWAALS = -106.3132 EELEC = -1338.9108 EGB = -402.9061 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 35151.000 TEMP(K) = 324.10 PRESS = 0.0 Etot = -263.2180 EKtot = 243.4525 EPtot = -506.6705 BOND = 59.8070 ANGLE = 162.8341 DIHED = 164.2443 1-4 NB = 70.5156 1-4 EEL = 891.5111 VDWAALS = -107.6090 EELEC = -1335.3668 EGB = -412.6068 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) = 35152.000 TEMP(K) = 316.80 PRESS = 0.0 Etot = -267.3565 EKtot = 237.9671 EPtot = -505.3236 BOND = 60.6897 ANGLE = 172.5994 DIHED = 157.5496 1-4 NB = 63.5930 1-4 EEL = 872.8335 VDWAALS = -103.1716 EELEC = -1323.0845 EGB = -406.3328 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 35153.000 TEMP(K) = 313.58 PRESS = 0.0 Etot = -267.2044 EKtot = 235.5520 EPtot = -502.7564 BOND = 59.3855 ANGLE = 156.4560 DIHED = 164.2807 1-4 NB = 63.8148 1-4 EEL = 878.0270 VDWAALS = -105.6182 EELEC = -1323.2405 EGB = -395.8617 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) = 35154.000 TEMP(K) = 315.49 PRESS = 0.0 Etot = -265.7442 EKtot = 236.9813 EPtot = -502.7255 BOND = 59.4205 ANGLE = 170.8083 DIHED = 153.6527 1-4 NB = 73.0529 1-4 EEL = 877.8276 VDWAALS = -108.5137 EELEC = -1333.0720 EGB = -395.9018 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 35155.000 TEMP(K) = 311.61 PRESS = 0.0 Etot = -266.1294 EKtot = 234.0709 EPtot = -500.2003 BOND = 70.1079 ANGLE = 171.5878 DIHED = 150.1521 1-4 NB = 65.7282 1-4 EEL = 878.2959 VDWAALS = -109.2713 EELEC = -1336.0954 EGB = -390.7055 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) = 35156.000 TEMP(K) = 309.29 PRESS = 0.0 Etot = -267.4656 EKtot = 232.3287 EPtot = -499.7943 BOND = 73.1513 ANGLE = 175.9296 DIHED = 149.5363 1-4 NB = 66.9081 1-4 EEL = 866.8563 VDWAALS = -113.6355 EELEC = -1348.8204 EGB = -369.7200 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 35157.000 TEMP(K) = 335.01 PRESS = 0.0 Etot = -266.4924 EKtot = 251.6491 EPtot = -518.1415 BOND = 63.6821 ANGLE = 154.7351 DIHED = 151.6897 1-4 NB = 60.5947 1-4 EEL = 880.2941 VDWAALS = -111.1465 EELEC = -1336.0375 EGB = -381.9532 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) = 35158.000 TEMP(K) = 338.66 PRESS = 0.0 Etot = -268.8069 EKtot = 254.3906 EPtot = -523.1975 BOND = 55.5670 ANGLE = 173.5321 DIHED = 140.0679 1-4 NB = 66.3784 1-4 EEL = 868.7139 VDWAALS = -109.7065 EELEC = -1340.1651 EGB = -377.5851 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 35159.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -269.4314 EKtot = 239.4464 EPtot = -508.8778 BOND = 67.7920 ANGLE = 160.3644 DIHED = 151.6161 1-4 NB = 63.9353 1-4 EEL = 876.9657 VDWAALS = -104.7620 EELEC = -1326.2354 EGB = -398.5538 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) = 35160.000 TEMP(K) = 315.74 PRESS = 0.0 Etot = -266.6772 EKtot = 237.1683 EPtot = -503.8455 BOND = 69.1344 ANGLE = 168.1808 DIHED = 156.7465 1-4 NB = 57.8068 1-4 EEL = 870.0455 VDWAALS = -102.4376 EELEC = -1358.6422 EGB = -364.6797 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 35161.000 TEMP(K) = 331.02 PRESS = 0.0 Etot = -266.2854 EKtot = 248.6495 EPtot = -514.9349 BOND = 55.9078 ANGLE = 161.2661 DIHED = 156.2747 1-4 NB = 61.9496 1-4 EEL = 877.3835 VDWAALS = -103.5400 EELEC = -1342.2125 EGB = -381.9641 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) = 35162.000 TEMP(K) = 317.41 PRESS = 0.0 Etot = -269.2001 EKtot = 238.4286 EPtot = -507.6287 BOND = 68.0409 ANGLE = 165.5306 DIHED = 147.4369 1-4 NB = 67.6477 1-4 EEL = 872.0703 VDWAALS = -116.1151 EELEC = -1342.0956 EGB = -370.1445 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 35163.000 TEMP(K) = 313.45 PRESS = 0.0 Etot = -270.0746 EKtot = 235.4496 EPtot = -505.5242 BOND = 66.1195 ANGLE = 180.3430 DIHED = 145.0056 1-4 NB = 64.9340 1-4 EEL = 901.3430 VDWAALS = -112.0882 EELEC = -1362.5588 EGB = -388.6222 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) = 35164.000 TEMP(K) = 340.00 PRESS = 0.0 Etot = -269.4771 EKtot = 255.3916 EPtot = -524.8687 BOND = 59.5819 ANGLE = 172.6736 DIHED = 149.9202 1-4 NB = 60.7883 1-4 EEL = 877.8075 VDWAALS = -110.4722 EELEC = -1350.0253 EGB = -385.1426 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 35165.000 TEMP(K) = 338.90 PRESS = 0.0 Etot = -270.9755 EKtot = 254.5691 EPtot = -525.5446 BOND = 62.0446 ANGLE = 165.8892 DIHED = 153.4255 1-4 NB = 62.1678 1-4 EEL = 873.3249 VDWAALS = -113.4475 EELEC = -1322.0034 EGB = -406.9457 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) = 35166.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -269.6705 EKtot = 240.0198 EPtot = -509.6902 BOND = 76.7865 ANGLE = 156.5790 DIHED = 154.7719 1-4 NB = 68.4295 1-4 EEL = 884.3025 VDWAALS = -113.9044 EELEC = -1341.0332 EGB = -395.6221 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 35167.000 TEMP(K) = 320.68 PRESS = 0.0 Etot = -266.5269 EKtot = 240.8822 EPtot = -507.4091 BOND = 73.7990 ANGLE = 169.4870 DIHED = 151.9208 1-4 NB = 63.1073 1-4 EEL = 879.5446 VDWAALS = -108.9226 EELEC = -1329.0931 EGB = -407.2520 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) = 35168.000 TEMP(K) = 328.64 PRESS = 0.0 Etot = -267.4417 EKtot = 246.8582 EPtot = -514.2999 BOND = 54.3848 ANGLE = 164.6597 DIHED = 170.0404 1-4 NB = 65.1676 1-4 EEL = 889.9255 VDWAALS = -111.0243 EELEC = -1354.9418 EGB = -392.5118 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 35169.000 TEMP(K) = 334.32 PRESS = 0.0 Etot = -270.1294 EKtot = 251.1252 EPtot = -521.2545 BOND = 71.7760 ANGLE = 158.2533 DIHED = 159.4785 1-4 NB = 59.9597 1-4 EEL = 879.3758 VDWAALS = -119.1356 EELEC = -1338.7640 EGB = -392.1983 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) = 35170.000 TEMP(K) = 338.66 PRESS = 0.0 Etot = -271.5712 EKtot = 254.3902 EPtot = -525.9615 BOND = 74.7400 ANGLE = 157.9791 DIHED = 154.5826 1-4 NB = 58.6614 1-4 EEL = 877.0687 VDWAALS = -120.6267 EELEC = -1324.4219 EGB = -403.9446 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 35171.000 TEMP(K) = 338.94 PRESS = 0.0 Etot = -269.4267 EKtot = 254.5953 EPtot = -524.0219 BOND = 73.1063 ANGLE = 141.2533 DIHED = 157.7938 1-4 NB = 62.1481 1-4 EEL = 894.2015 VDWAALS = -115.8835 EELEC = -1341.7211 EGB = -394.9201 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) = 35172.000 TEMP(K) = 351.23 PRESS = 0.0 Etot = -272.6972 EKtot = 263.8295 EPtot = -536.5268 BOND = 54.8960 ANGLE = 147.2463 DIHED = 161.0334 1-4 NB = 67.1080 1-4 EEL = 906.8802 VDWAALS = -119.7181 EELEC = -1365.5152 EGB = -388.4574 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 35173.000 TEMP(K) = 323.17 PRESS = 0.0 Etot = -272.0787 EKtot = 242.7512 EPtot = -514.8299 BOND = 58.3522 ANGLE = 163.3088 DIHED = 164.2522 1-4 NB = 63.9786 1-4 EEL = 894.1326 VDWAALS = -109.8804 EELEC = -1355.2367 EGB = -393.7372 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) = 35174.000 TEMP(K) = 311.84 PRESS = 0.0 Etot = -269.6595 EKtot = 234.2431 EPtot = -503.9026 BOND = 66.0248 ANGLE = 173.8258 DIHED = 154.6210 1-4 NB = 63.7869 1-4 EEL = 880.6235 VDWAALS = -104.8679 EELEC = -1367.3074 EGB = -370.6093 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 35175.000 TEMP(K) = 329.89 PRESS = 0.0 Etot = -270.9871 EKtot = 247.7995 EPtot = -518.7865 BOND = 66.2107 ANGLE = 168.2224 DIHED = 164.0243 1-4 NB = 58.7532 1-4 EEL = 878.3487 VDWAALS = -115.5954 EELEC = -1352.0867 EGB = -386.6637 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) = 35176.000 TEMP(K) = 333.21 PRESS = 0.0 Etot = -271.0894 EKtot = 250.2968 EPtot = -521.3862 BOND = 74.2901 ANGLE = 160.0825 DIHED = 148.0310 1-4 NB = 61.4729 1-4 EEL = 890.8567 VDWAALS = -114.4257 EELEC = -1363.8018 EGB = -377.8920 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 35177.000 TEMP(K) = 324.90 PRESS = 0.0 Etot = -265.0087 EKtot = 244.0497 EPtot = -509.0583 BOND = 56.2200 ANGLE = 160.7532 DIHED = 158.6809 1-4 NB = 65.5368 1-4 EEL = 901.6669 VDWAALS = -110.6773 EELEC = -1346.9183 EGB = -394.3207 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) = 35178.000 TEMP(K) = 335.52 PRESS = 0.0 Etot = -266.1821 EKtot = 252.0270 EPtot = -518.2091 BOND = 66.4069 ANGLE = 159.1287 DIHED = 156.1083 1-4 NB = 66.5898 1-4 EEL = 882.4045 VDWAALS = -111.3830 EELEC = -1329.6003 EGB = -407.8640 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 35179.000 TEMP(K) = 314.29 PRESS = 0.0 Etot = -266.5722 EKtot = 236.0840 EPtot = -502.6561 BOND = 64.1744 ANGLE = 175.3871 DIHED = 154.1857 1-4 NB = 63.7843 1-4 EEL = 887.4735 VDWAALS = -107.6124 EELEC = -1333.6880 EGB = -406.3608 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) = 35180.000 TEMP(K) = 328.57 PRESS = 0.0 Etot = -266.2156 EKtot = 246.8087 EPtot = -513.0243 BOND = 60.8141 ANGLE = 163.3168 DIHED = 155.1921 1-4 NB = 65.3632 1-4 EEL = 884.3480 VDWAALS = -116.1286 EELEC = -1298.0824 EGB = -427.8475 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 35181.000 TEMP(K) = 324.06 PRESS = 0.0 Etot = -269.1756 EKtot = 243.4174 EPtot = -512.5930 BOND = 71.9697 ANGLE = 165.0974 DIHED = 149.2122 1-4 NB = 62.8649 1-4 EEL = 886.6903 VDWAALS = -122.9351 EELEC = -1331.1816 EGB = -394.3106 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) = 35182.000 TEMP(K) = 320.53 PRESS = 0.0 Etot = -271.7265 EKtot = 240.7666 EPtot = -512.4930 BOND = 67.3884 ANGLE = 160.5955 DIHED = 156.1299 1-4 NB = 63.9536 1-4 EEL = 892.6441 VDWAALS = -115.8692 EELEC = -1370.5291 EGB = -366.8062 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 35183.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -269.9770 EKtot = 239.1362 EPtot = -509.1131 BOND = 80.7351 ANGLE = 160.4879 DIHED = 152.2927 1-4 NB = 63.0220 1-4 EEL = 874.1043 VDWAALS = -110.0433 EELEC = -1362.6958 EGB = -367.0160 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) = 35184.000 TEMP(K) = 324.91 PRESS = 0.0 Etot = -272.5596 EKtot = 244.0577 EPtot = -516.6173 BOND = 57.7237 ANGLE = 173.2613 DIHED = 151.7420 1-4 NB = 69.3661 1-4 EEL = 883.5225 VDWAALS = -111.9694 EELEC = -1399.8221 EGB = -340.4415 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 35185.000 TEMP(K) = 313.74 PRESS = 0.0 Etot = -269.2592 EKtot = 235.6689 EPtot = -504.9281 BOND = 62.3782 ANGLE = 184.1670 DIHED = 157.0722 1-4 NB = 59.7428 1-4 EEL = 881.7949 VDWAALS = -110.4157 EELEC = -1377.7260 EGB = -361.9415 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) = 35186.000 TEMP(K) = 329.60 PRESS = 0.0 Etot = -268.4779 EKtot = 247.5807 EPtot = -516.0585 BOND = 59.0223 ANGLE = 164.0963 DIHED = 150.1840 1-4 NB = 67.6988 1-4 EEL = 890.4565 VDWAALS = -109.5736 EELEC = -1389.8046 EGB = -348.1381 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 35187.000 TEMP(K) = 310.30 PRESS = 0.0 Etot = -266.1861 EKtot = 233.0815 EPtot = -499.2676 BOND = 68.0304 ANGLE = 187.6900 DIHED = 140.0829 1-4 NB = 57.6040 1-4 EEL = 875.1751 VDWAALS = -104.0812 EELEC = -1384.8694 EGB = -338.8994 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) = 35188.000 TEMP(K) = 310.47 PRESS = 0.0 Etot = -266.4181 EKtot = 233.2123 EPtot = -499.6303 BOND = 60.6152 ANGLE = 183.7142 DIHED = 157.8008 1-4 NB = 63.1571 1-4 EEL = 887.7822 VDWAALS = -116.3317 EELEC = -1442.6559 EGB = -293.7123 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 35189.000 TEMP(K) = 332.48 PRESS = 0.0 Etot = -267.2373 EKtot = 249.7416 EPtot = -516.9789 BOND = 69.3634 ANGLE = 164.4932 DIHED = 151.9399 1-4 NB = 64.9698 1-4 EEL = 885.7340 VDWAALS = -111.3474 EELEC = -1442.9225 EGB = -299.2094 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) = 35190.000 TEMP(K) = 323.28 PRESS = 0.0 Etot = -267.0479 EKtot = 242.8379 EPtot = -509.8858 BOND = 64.7503 ANGLE = 168.9296 DIHED = 154.4225 1-4 NB = 62.1464 1-4 EEL = 862.9217 VDWAALS = -115.9152 EELEC = -1370.1938 EGB = -336.9472 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 35191.000 TEMP(K) = 324.87 PRESS = 0.0 Etot = -262.4781 EKtot = 244.0275 EPtot = -506.5056 BOND = 74.7965 ANGLE = 168.9143 DIHED = 152.6017 1-4 NB = 64.1026 1-4 EEL = 862.0539 VDWAALS = -114.3988 EELEC = -1349.9346 EGB = -364.6413 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) = 35192.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -265.5236 EKtot = 226.7019 EPtot = -492.2255 BOND = 57.5741 ANGLE = 193.5260 DIHED = 161.0184 1-4 NB = 63.6861 1-4 EEL = 866.7619 VDWAALS = -111.6126 EELEC = -1385.4460 EGB = -337.7334 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 35193.000 TEMP(K) = 327.47 PRESS = 0.0 Etot = -269.0537 EKtot = 245.9805 EPtot = -515.0341 BOND = 55.3559 ANGLE = 177.7459 DIHED = 149.4440 1-4 NB = 62.2931 1-4 EEL = 870.9262 VDWAALS = -112.0340 EELEC = -1381.7398 EGB = -337.0256 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) = 35194.000 TEMP(K) = 341.96 PRESS = 0.0 Etot = -268.6288 EKtot = 256.8689 EPtot = -525.4977 BOND = 57.3420 ANGLE = 169.1584 DIHED = 153.8186 1-4 NB = 62.2571 1-4 EEL = 858.6410 VDWAALS = -114.7998 EELEC = -1333.0600 EGB = -378.8550 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 35195.000 TEMP(K) = 330.52 PRESS = 0.0 Etot = -269.2034 EKtot = 248.2702 EPtot = -517.4735 BOND = 62.4482 ANGLE = 177.4898 DIHED = 153.5845 1-4 NB = 63.0758 1-4 EEL = 864.5645 VDWAALS = -115.4850 EELEC = -1353.6417 EGB = -369.5096 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) = 35196.000 TEMP(K) = 333.85 PRESS = 0.0 Etot = -270.0741 EKtot = 250.7720 EPtot = -520.8461 BOND = 61.7542 ANGLE = 154.6950 DIHED = 150.7728 1-4 NB = 65.8806 1-4 EEL = 894.7047 VDWAALS = -106.0759 EELEC = -1412.3619 EGB = -330.2155 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 35197.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -270.9753 EKtot = 239.9671 EPtot = -510.9424 BOND = 55.8315 ANGLE = 183.8496 DIHED = 154.6572 1-4 NB = 64.7880 1-4 EEL = 875.0165 VDWAALS = -116.4597 EELEC = -1381.9552 EGB = -346.6702 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) = 35198.000 TEMP(K) = 311.77 PRESS = 0.0 Etot = -272.4418 EKtot = 234.1891 EPtot = -506.6309 BOND = 69.4052 ANGLE = 158.2848 DIHED = 154.1828 1-4 NB = 63.7813 1-4 EEL = 893.0735 VDWAALS = -99.1901 EELEC = -1376.2938 EGB = -369.8746 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 35199.000 TEMP(K) = 320.41 PRESS = 0.0 Etot = -270.1992 EKtot = 240.6788 EPtot = -510.8780 BOND = 58.5093 ANGLE = 166.4994 DIHED = 160.6055 1-4 NB = 67.5521 1-4 EEL = 887.7535 VDWAALS = -107.9291 EELEC = -1380.3259 EGB = -363.5428 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) = 35200.000 TEMP(K) = 335.62 PRESS = 0.0 Etot = -268.7250 EKtot = 252.1066 EPtot = -520.8316 BOND = 65.3224 ANGLE = 154.7406 DIHED = 158.2335 1-4 NB = 64.0742 1-4 EEL = 880.3727 VDWAALS = -100.8346 EELEC = -1376.7645 EGB = -365.9759 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 35201.000 TEMP(K) = 316.81 PRESS = 0.0 Etot = -265.7159 EKtot = 237.9761 EPtot = -503.6920 BOND = 57.6503 ANGLE = 164.5271 DIHED = 162.5691 1-4 NB = 65.1436 1-4 EEL = 883.3378 VDWAALS = -107.1630 EELEC = -1336.6995 EGB = -393.0575 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) = 35202.000 TEMP(K) = 291.64 PRESS = 0.0 Etot = -262.7744 EKtot = 219.0685 EPtot = -481.8429 BOND = 81.0614 ANGLE = 176.3681 DIHED = 147.2653 1-4 NB = 63.4621 1-4 EEL = 883.8273 VDWAALS = -100.2499 EELEC = -1346.2329 EGB = -387.3443 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 35203.000 TEMP(K) = 322.41 PRESS = 0.0 Etot = -265.8704 EKtot = 242.1776 EPtot = -508.0480 BOND = 57.2956 ANGLE = 169.5058 DIHED = 156.7583 1-4 NB = 60.3783 1-4 EEL = 895.3729 VDWAALS = -104.3703 EELEC = -1374.7271 EGB = -368.2616 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) = 35204.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -267.5943 EKtot = 262.2095 EPtot = -529.8038 BOND = 63.8709 ANGLE = 157.4136 DIHED = 151.4296 1-4 NB = 60.4652 1-4 EEL = 866.4233 VDWAALS = -113.4072 EELEC = -1325.5821 EGB = -390.4170 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 35205.000 TEMP(K) = 335.54 PRESS = 0.0 Etot = -266.0348 EKtot = 252.0471 EPtot = -518.0819 BOND = 55.3044 ANGLE = 167.2622 DIHED = 161.1200 1-4 NB = 65.3426 1-4 EEL = 876.1515 VDWAALS = -111.4077 EELEC = -1338.8375 EGB = -393.0175 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) = 35206.000 TEMP(K) = 331.23 PRESS = 0.0 Etot = -267.8787 EKtot = 248.8046 EPtot = -516.6833 BOND = 59.4298 ANGLE = 174.1368 DIHED = 146.4069 1-4 NB = 67.3394 1-4 EEL = 878.7199 VDWAALS = -110.9791 EELEC = -1353.1668 EGB = -378.5702 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78500 TIME(PS) = 35207.000 TEMP(K) = 321.50 PRESS = 0.0 Etot = -268.7861 EKtot = 241.4967 EPtot = -510.2828 BOND = 58.6461 ANGLE = 164.8907 DIHED = 163.4695 1-4 NB = 62.0437 1-4 EEL = 870.3391 VDWAALS = -105.4658 EELEC = -1323.5794 EGB = -400.6267 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) = 35208.000 TEMP(K) = 321.19 PRESS = 0.0 Etot = -270.4282 EKtot = 241.2620 EPtot = -511.6902 BOND = 62.9772 ANGLE = 174.2521 DIHED = 149.0570 1-4 NB = 66.3867 1-4 EEL = 886.9181 VDWAALS = -117.8967 EELEC = -1328.7481 EGB = -404.6365 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79500 TIME(PS) = 35209.000 TEMP(K) = 328.48 PRESS = 0.0 Etot = -263.8216 EKtot = 246.7396 EPtot = -510.5612 BOND = 65.4124 ANGLE = 161.5915 DIHED = 162.1100 1-4 NB = 62.1260 1-4 EEL = 900.1386 VDWAALS = -111.3365 EELEC = -1339.8209 EGB = -410.7823 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) = 35210.000 TEMP(K) = 336.77 PRESS = 0.0 Etot = -265.7601 EKtot = 252.9705 EPtot = -518.7306 BOND = 65.1969 ANGLE = 154.8135 DIHED = 152.9362 1-4 NB = 67.7733 1-4 EEL = 891.1607 VDWAALS = -109.8142 EELEC = -1363.4027 EGB = -377.3942 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80500 TIME(PS) = 35211.000 TEMP(K) = 339.34 PRESS = 0.0 Etot = -268.2452 EKtot = 254.9014 EPtot = -523.1466 BOND = 59.1865 ANGLE = 155.6274 DIHED = 157.3257 1-4 NB = 67.1843 1-4 EEL = 882.2581 VDWAALS = -110.7258 EELEC = -1367.5608 EGB = -366.4420 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) = 35212.000 TEMP(K) = 332.60 PRESS = 0.0 Etot = -272.8150 EKtot = 249.8360 EPtot = -522.6510 BOND = 65.1769 ANGLE = 158.5890 DIHED = 157.5093 1-4 NB = 60.9450 1-4 EEL = 878.2412 VDWAALS = -117.0310 EELEC = -1373.2035 EGB = -352.8779 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81500 TIME(PS) = 35213.000 TEMP(K) = 333.82 PRESS = 0.0 Etot = -272.3512 EKtot = 250.7545 EPtot = -523.1057 BOND = 63.2498 ANGLE = 160.8647 DIHED = 158.9603 1-4 NB = 66.2280 1-4 EEL = 899.3022 VDWAALS = -113.6914 EELEC = -1364.0863 EGB = -393.9330 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) = 35214.000 TEMP(K) = 346.33 PRESS = 0.0 Etot = -276.1699 EKtot = 260.1468 EPtot = -536.3167 BOND = 58.6964 ANGLE = 160.9640 DIHED = 156.0067 1-4 NB = 64.0849 1-4 EEL = 904.5984 VDWAALS = -127.1944 EELEC = -1370.7082 EGB = -382.7645 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82500 TIME(PS) = 35215.000 TEMP(K) = 325.56 PRESS = 0.0 Etot = -272.9208 EKtot = 244.5463 EPtot = -517.4671 BOND = 61.3466 ANGLE = 158.5866 DIHED = 163.4651 1-4 NB = 64.6512 1-4 EEL = 875.8996 VDWAALS = -110.4918 EELEC = -1326.9408 EGB = -403.9836 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) = 35216.000 TEMP(K) = 334.06 PRESS = 0.0 Etot = -269.2691 EKtot = 250.9312 EPtot = -520.2003 BOND = 62.4916 ANGLE = 162.1511 DIHED = 156.3547 1-4 NB = 61.6910 1-4 EEL = 885.1379 VDWAALS = -111.2944 EELEC = -1337.6267 EGB = -399.1054 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83500 TIME(PS) = 35217.000 TEMP(K) = 316.66 PRESS = 0.0 Etot = -264.4798 EKtot = 237.8607 EPtot = -502.3405 BOND = 69.0114 ANGLE = 168.8111 DIHED = 165.9832 1-4 NB = 59.7205 1-4 EEL = 897.6164 VDWAALS = -107.9945 EELEC = -1373.5800 EGB = -381.9085 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) = 35218.000 TEMP(K) = 345.21 PRESS = 0.0 Etot = -265.9296 EKtot = 259.3068 EPtot = -525.2364 BOND = 55.5585 ANGLE = 166.7330 DIHED = 166.0202 1-4 NB = 60.3164 1-4 EEL = 884.3818 VDWAALS = -119.5679 EELEC = -1354.3752 EGB = -384.3032 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84500 TIME(PS) = 35219.000 TEMP(K) = 329.95 PRESS = 0.0 Etot = -271.1965 EKtot = 247.8410 EPtot = -519.0375 BOND = 68.8268 ANGLE = 163.7276 DIHED = 157.5637 1-4 NB = 58.7984 1-4 EEL = 876.4587 VDWAALS = -114.8338 EELEC = -1343.7703 EGB = -385.8085 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) = 35220.000 TEMP(K) = 325.01 PRESS = 0.0 Etot = -271.2644 EKtot = 244.1355 EPtot = -515.3999 BOND = 66.9306 ANGLE = 167.0291 DIHED = 155.3801 1-4 NB = 60.6878 1-4 EEL = 871.0790 VDWAALS = -114.0982 EELEC = -1346.3937 EGB = -376.0146 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85500 TIME(PS) = 35221.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -269.7168 EKtot = 228.1242 EPtot = -497.8410 BOND = 77.3029 ANGLE = 164.7725 DIHED = 158.9120 1-4 NB = 63.9677 1-4 EEL = 894.0183 VDWAALS = -110.4527 EELEC = -1352.1370 EGB = -394.2247 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) = 35222.000 TEMP(K) = 333.67 PRESS = 0.0 Etot = -269.7527 EKtot = 250.6370 EPtot = -520.3897 BOND = 66.4166 ANGLE = 151.6443 DIHED = 161.5064 1-4 NB = 63.7028 1-4 EEL = 890.9246 VDWAALS = -114.8758 EELEC = -1347.6684 EGB = -392.0404 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86500 TIME(PS) = 35223.000 TEMP(K) = 326.16 PRESS = 0.0 Etot = -269.4208 EKtot = 245.0013 EPtot = -514.4221 BOND = 68.0897 ANGLE = 171.7166 DIHED = 153.5787 1-4 NB = 62.9186 1-4 EEL = 871.1279 VDWAALS = -108.9584 EELEC = -1365.9038 EGB = -366.9916 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) = 35224.000 TEMP(K) = 341.93 PRESS = 0.0 Etot = -273.5821 EKtot = 256.8442 EPtot = -530.4263 BOND = 51.8801 ANGLE = 155.3306 DIHED = 165.1979 1-4 NB = 64.5976 1-4 EEL = 901.3579 VDWAALS = -121.0662 EELEC = -1358.5405 EGB = -389.1836 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87500 TIME(PS) = 35225.000 TEMP(K) = 342.42 PRESS = 0.0 Etot = -270.3502 EKtot = 257.2112 EPtot = -527.5615 BOND = 57.2578 ANGLE = 150.3710 DIHED = 166.6533 1-4 NB = 61.4280 1-4 EEL = 894.5010 VDWAALS = -118.3290 EELEC = -1351.6177 EGB = -387.8259 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) = 35226.000 TEMP(K) = 350.55 PRESS = 0.0 Etot = -267.7349 EKtot = 263.3158 EPtot = -531.0507 BOND = 58.7831 ANGLE = 166.8047 DIHED = 158.1166 1-4 NB = 58.9092 1-4 EEL = 877.9382 VDWAALS = -114.5975 EELEC = -1331.4985 EGB = -405.5066 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88500 TIME(PS) = 35227.000 TEMP(K) = 333.74 PRESS = 0.0 Etot = -266.3007 EKtot = 250.6898 EPtot = -516.9905 BOND = 65.9865 ANGLE = 165.9963 DIHED = 156.1091 1-4 NB = 67.8164 1-4 EEL = 880.2004 VDWAALS = -118.3800 EELEC = -1336.1692 EGB = -398.5501 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) = 35228.000 TEMP(K) = 344.08 PRESS = 0.0 Etot = -271.0124 EKtot = 258.4581 EPtot = -529.4706 BOND = 66.1752 ANGLE = 156.9533 DIHED = 150.6055 1-4 NB = 64.5035 1-4 EEL = 896.5160 VDWAALS = -115.6680 EELEC = -1359.1970 EGB = -389.3590 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89500 TIME(PS) = 35229.000 TEMP(K) = 329.09 PRESS = 0.0 Etot = -269.1548 EKtot = 247.1997 EPtot = -516.3545 BOND = 56.6319 ANGLE = 180.1742 DIHED = 149.4823 1-4 NB = 66.1381 1-4 EEL = 898.8329 VDWAALS = -116.0110 EELEC = -1349.9957 EGB = -401.6071 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) = 35230.000 TEMP(K) = 326.22 PRESS = 0.0 Etot = -268.4121 EKtot = 245.0458 EPtot = -513.4579 BOND = 64.3879 ANGLE = 161.1345 DIHED = 157.2536 1-4 NB = 65.6722 1-4 EEL = 895.1116 VDWAALS = -112.0445 EELEC = -1338.7558 EGB = -406.2175 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90500 TIME(PS) = 35231.000 TEMP(K) = 330.37 PRESS = 0.0 Etot = -266.7123 EKtot = 248.1571 EPtot = -514.8694 BOND = 74.8341 ANGLE = 152.8882 DIHED = 156.1249 1-4 NB = 62.2087 1-4 EEL = 886.7034 VDWAALS = -108.5676 EELEC = -1346.8013 EGB = -392.2596 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) = 35232.000 TEMP(K) = 310.33 PRESS = 0.0 Etot = -268.9406 EKtot = 233.1102 EPtot = -502.0508 BOND = 81.8576 ANGLE = 176.8771 DIHED = 163.5076 1-4 NB = 57.2327 1-4 EEL = 883.5720 VDWAALS = -118.0241 EELEC = -1364.3775 EGB = -382.6963 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91500 TIME(PS) = 35233.000 TEMP(K) = 343.19 PRESS = 0.0 Etot = -271.2877 EKtot = 257.7871 EPtot = -529.0748 BOND = 63.0782 ANGLE = 164.7970 DIHED = 157.5582 1-4 NB = 56.9627 1-4 EEL = 884.8914 VDWAALS = -115.9079 EELEC = -1343.4201 EGB = -397.0342 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) = 35234.000 TEMP(K) = 334.13 PRESS = 0.0 Etot = -269.0154 EKtot = 250.9811 EPtot = -519.9964 BOND = 72.0584 ANGLE = 157.1051 DIHED = 148.6687 1-4 NB = 61.6880 1-4 EEL = 897.0045 VDWAALS = -109.8090 EELEC = -1352.4511 EGB = -394.2610 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92500 TIME(PS) = 35235.000 TEMP(K) = 340.84 PRESS = 0.0 Etot = -270.5386 EKtot = 256.0240 EPtot = -526.5626 BOND = 68.3272 ANGLE = 149.7059 DIHED = 155.8651 1-4 NB = 63.0453 1-4 EEL = 875.9909 VDWAALS = -111.1209 EELEC = -1341.6054 EGB = -386.7709 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) = 35236.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -270.6831 EKtot = 227.8751 EPtot = -498.5582 BOND = 75.0491 ANGLE = 182.1834 DIHED = 159.0802 1-4 NB = 59.7798 1-4 EEL = 890.4629 VDWAALS = -123.5614 EELEC = -1335.9757 EGB = -405.5765 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93500 TIME(PS) = 35237.000 TEMP(K) = 345.36 PRESS = 0.0 Etot = -271.6773 EKtot = 259.4207 EPtot = -531.0980 BOND = 64.4083 ANGLE = 167.7398 DIHED = 160.6607 1-4 NB = 54.5755 1-4 EEL = 874.4824 VDWAALS = -118.3862 EELEC = -1346.5873 EGB = -387.9913 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) = 35238.000 TEMP(K) = 308.92 PRESS = 0.0 Etot = -272.4261 EKtot = 232.0469 EPtot = -504.4730 BOND = 60.6886 ANGLE = 182.0751 DIHED = 161.6828 1-4 NB = 63.1890 1-4 EEL = 900.7286 VDWAALS = -110.7920 EELEC = -1376.8883 EGB = -385.1568 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94500 TIME(PS) = 35239.000 TEMP(K) = 298.96 PRESS = 0.0 Etot = -273.6166 EKtot = 224.5654 EPtot = -498.1820 BOND = 73.3631 ANGLE = 185.1968 DIHED = 149.2183 1-4 NB = 58.8873 1-4 EEL = 892.0591 VDWAALS = -121.8592 EELEC = -1331.4404 EGB = -403.6070 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) = 35240.000 TEMP(K) = 310.83 PRESS = 0.0 Etot = -271.0159 EKtot = 233.4862 EPtot = -504.5022 BOND = 76.4762 ANGLE = 169.7280 DIHED = 161.0302 1-4 NB = 57.3575 1-4 EEL = 891.3467 VDWAALS = -122.2317 EELEC = -1344.6197 EGB = -393.5893 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95500 TIME(PS) = 35241.000 TEMP(K) = 328.14 PRESS = 0.0 Etot = -272.2719 EKtot = 246.4887 EPtot = -518.7606 BOND = 69.6671 ANGLE = 154.6174 DIHED = 157.3943 1-4 NB = 67.0179 1-4 EEL = 896.3319 VDWAALS = -121.7623 EELEC = -1347.0721 EGB = -394.9548 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) = 35242.000 TEMP(K) = 311.91 PRESS = 0.0 Etot = -268.6096 EKtot = 234.2963 EPtot = -502.9059 BOND = 62.7872 ANGLE = 167.3722 DIHED = 160.5904 1-4 NB = 64.4781 1-4 EEL = 901.3221 VDWAALS = -105.1876 EELEC = -1383.3328 EGB = -370.9354 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96500 TIME(PS) = 35243.000 TEMP(K) = 325.22 PRESS = 0.0 Etot = -267.4407 EKtot = 244.2902 EPtot = -511.7309 BOND = 70.0068 ANGLE = 158.5973 DIHED = 160.4524 1-4 NB = 61.2601 1-4 EEL = 896.3802 VDWAALS = -110.6619 EELEC = -1358.0896 EGB = -389.6763 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) = 35244.000 TEMP(K) = 327.03 PRESS = 0.0 Etot = -270.2083 EKtot = 245.6519 EPtot = -515.8602 BOND = 56.0533 ANGLE = 170.9296 DIHED = 163.6157 1-4 NB = 61.7085 1-4 EEL = 904.4154 VDWAALS = -118.3891 EELEC = -1343.1200 EGB = -411.0736 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97500 TIME(PS) = 35245.000 TEMP(K) = 336.67 PRESS = 0.0 Etot = -268.9260 EKtot = 252.8909 EPtot = -521.8168 BOND = 61.0243 ANGLE = 170.2139 DIHED = 151.0558 1-4 NB = 59.4711 1-4 EEL = 891.4770 VDWAALS = -116.7414 EELEC = -1338.0440 EGB = -400.2737 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) = 35246.000 TEMP(K) = 340.91 PRESS = 0.0 Etot = -266.6582 EKtot = 256.0807 EPtot = -522.7389 BOND = 66.1849 ANGLE = 159.3139 DIHED = 158.9764 1-4 NB = 61.4447 1-4 EEL = 910.0902 VDWAALS = -116.9224 EELEC = -1373.3788 EGB = -388.4478 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98500 TIME(PS) = 35247.000 TEMP(K) = 333.99 PRESS = 0.0 Etot = -269.0285 EKtot = 250.8767 EPtot = -519.9052 BOND = 57.9646 ANGLE = 160.0465 DIHED = 158.1451 1-4 NB = 64.7001 1-4 EEL = 890.2336 VDWAALS = -120.7455 EELEC = -1348.4862 EGB = -381.7635 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) = 35248.000 TEMP(K) = 334.49 PRESS = 0.0 Etot = -264.1370 EKtot = 251.2583 EPtot = -515.3953 BOND = 58.3127 ANGLE = 169.7437 DIHED = 161.3510 1-4 NB = 58.5770 1-4 EEL = 904.3269 VDWAALS = -115.2681 EELEC = -1333.8345 EGB = -418.6041 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99500 TIME(PS) = 35249.000 TEMP(K) = 321.62 PRESS = 0.0 Etot = -267.9296 EKtot = 241.5857 EPtot = -509.5153 BOND = 72.2948 ANGLE = 175.9607 DIHED = 144.8929 1-4 NB = 70.3723 1-4 EEL = 892.6113 VDWAALS = -116.8410 EELEC = -1352.9883 EGB = -395.8179 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) = 35250.000 TEMP(K) = 336.96 PRESS = 0.0 Etot = -265.1239 EKtot = 253.1141 EPtot = -518.2380 BOND = 70.6028 ANGLE = 166.2619 DIHED = 158.3334 1-4 NB = 59.6459 1-4 EEL = 896.0203 VDWAALS = -113.3761 EELEC = -1365.5569 EGB = -390.1693 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100500 TIME(PS) = 35251.000 TEMP(K) = 341.76 PRESS = 0.0 Etot = -266.4776 EKtot = 256.7135 EPtot = -523.1910 BOND = 69.5817 ANGLE = 172.6011 DIHED = 144.5118 1-4 NB = 60.8983 1-4 EEL = 888.3647 VDWAALS = -118.7381 EELEC = -1351.7718 EGB = -388.6388 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) = 35252.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -268.1512 EKtot = 239.1473 EPtot = -507.2986 BOND = 65.4569 ANGLE = 172.0856 DIHED = 159.0442 1-4 NB = 66.1121 1-4 EEL = 895.2186 VDWAALS = -114.8515 EELEC = -1349.0165 EGB = -401.3479 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 101500 TIME(PS) = 35253.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -268.9583 EKtot = 239.3125 EPtot = -508.2708 BOND = 56.7170 ANGLE = 169.3123 DIHED = 151.4066 1-4 NB = 62.5464 1-4 EEL = 890.4604 VDWAALS = -110.6591 EELEC = -1333.3754 EGB = -394.6789 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) = 35254.000 TEMP(K) = 330.51 PRESS = 0.0 Etot = -264.0551 EKtot = 248.2667 EPtot = -512.3218 BOND = 69.0772 ANGLE = 163.3776 DIHED = 156.1356 1-4 NB = 61.5498 1-4 EEL = 898.1477 VDWAALS = -112.6457 EELEC = -1342.3371 EGB = -405.6271 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 102500 TIME(PS) = 35255.000 TEMP(K) = 320.09 PRESS = 0.0 Etot = -266.1113 EKtot = 240.4358 EPtot = -506.5471 BOND = 63.4599 ANGLE = 174.3521 DIHED = 161.3714 1-4 NB = 60.2728 1-4 EEL = 883.4812 VDWAALS = -111.0131 EELEC = -1326.3455 EGB = -412.1258 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) = 35256.000 TEMP(K) = 326.80 PRESS = 0.0 Etot = -266.2491 EKtot = 245.4794 EPtot = -511.7285 BOND = 84.9578 ANGLE = 146.9529 DIHED = 155.1410 1-4 NB = 63.2048 1-4 EEL = 888.7545 VDWAALS = -114.9959 EELEC = -1322.1256 EGB = -413.6181 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 103500 TIME(PS) = 35257.000 TEMP(K) = 327.93 PRESS = 0.0 Etot = -266.3342 EKtot = 246.3306 EPtot = -512.6648 BOND = 58.7529 ANGLE = 160.7480 DIHED = 162.7808 1-4 NB = 60.3054 1-4 EEL = 890.8506 VDWAALS = -111.4852 EELEC = -1332.5067 EGB = -402.1105 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) = 35258.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -270.3775 EKtot = 239.9236 EPtot = -510.3011 BOND = 70.5571 ANGLE = 161.0322 DIHED = 160.2237 1-4 NB = 68.0609 1-4 EEL = 906.0611 VDWAALS = -119.3494 EELEC = -1377.8839 EGB = -379.0028 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 104500 TIME(PS) = 35259.000 TEMP(K) = 318.07 PRESS = 0.0 Etot = -267.1361 EKtot = 238.9199 EPtot = -506.0560 BOND = 73.6879 ANGLE = 156.8014 DIHED = 153.1384 1-4 NB = 67.6503 1-4 EEL = 887.8829 VDWAALS = -110.2827 EELEC = -1340.3679 EGB = -394.5663 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) = 35260.000 TEMP(K) = 322.06 PRESS = 0.0 Etot = -265.7839 EKtot = 241.9167 EPtot = -507.7006 BOND = 56.3775 ANGLE = 172.1209 DIHED = 158.6296 1-4 NB = 68.4429 1-4 EEL = 901.9863 VDWAALS = -115.7348 EELEC = -1367.7922 EGB = -381.7308 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 105500 TIME(PS) = 35261.000 TEMP(K) = 324.57 PRESS = 0.0 Etot = -272.4057 EKtot = 243.8062 EPtot = -516.2119 BOND = 57.3791 ANGLE = 171.7787 DIHED = 162.1914 1-4 NB = 62.4434 1-4 EEL = 893.5797 VDWAALS = -118.5705 EELEC = -1371.1796 EGB = -373.8342 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) = 35262.000 TEMP(K) = 333.29 PRESS = 0.0 Etot = -271.0862 EKtot = 250.3501 EPtot = -521.4362 BOND = 71.2351 ANGLE = 161.5493 DIHED = 159.5674 1-4 NB = 57.1407 1-4 EEL = 871.6796 VDWAALS = -114.9625 EELEC = -1333.5726 EGB = -394.0732 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 106500 TIME(PS) = 35263.000 TEMP(K) = 342.13 PRESS = 0.0 Etot = -268.2744 EKtot = 256.9904 EPtot = -525.2647 BOND = 59.6811 ANGLE = 158.8043 DIHED = 154.0783 1-4 NB = 59.4284 1-4 EEL = 893.6608 VDWAALS = -116.7570 EELEC = -1342.1366 EGB = -392.0240 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) = 35264.000 TEMP(K) = 323.25 PRESS = 0.0 Etot = -269.5005 EKtot = 242.8127 EPtot = -512.3132 BOND = 60.4278 ANGLE = 154.9566 DIHED = 154.9585 1-4 NB = 68.3517 1-4 EEL = 904.7444 VDWAALS = -113.4691 EELEC = -1342.0598 EGB = -400.2233 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 107500 TIME(PS) = 35265.000 TEMP(K) = 349.28 PRESS = 0.0 Etot = -261.0840 EKtot = 262.3654 EPtot = -523.4494 BOND = 52.0107 ANGLE = 156.9994 DIHED = 163.3394 1-4 NB = 63.5429 1-4 EEL = 883.2902 VDWAALS = -110.3241 EELEC = -1338.0070 EGB = -394.3008 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) = 35266.000 TEMP(K) = 321.40 PRESS = 0.0 Etot = -257.2835 EKtot