------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/20/2004 at 15:40:04 [-O]verwriting output File Assignments: | MDIN: polyAT_vac_md1_nocut.in | MDOUT: polyAT_vac_md1_nocut.out |INPCRD: polyAT_vac_init_min.rst | PARM: polyAT_vac.prmtop |RESTRT: polyAT_vac_md1_nocut.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: polyAT_vac_md1_nocut.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 10-mer DNA MD in-vacuo, no cut off &cntrl imin = 0, ntb = 0, igb = 0, ntpr = 100, ntwx = 100, ntt = 3, gamma_ln = 1.0, tempi = 300.0, temp0 = 300.0, nstlim = 100000, dt = 0.001, cut = 999 &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation | *** cutoff > system size, list only builds once |Largest sphere to fit in unit cell has radius = 40.273 | New format PARM file being parsed. | Version = 1.000 Date = 02/19/04 Time = 15:33:29 NATOM = 638 NTYPES = 14 NBONH = 234 MBONA = 452 NTHETH = 554 MTHETA = 694 NPHIH = 1056 MPHIA = 1238 NHPARM = 0 NPARM = 0 NNB = 3544 NRES = 20 NBONA = 452 NTHETA = 694 NPHIA = 1238 NUMBND = 32 NUMANG = 59 NPTRA = 39 NATYP = 24 NPHB = 0 IFBOX = 0 NMXRS = 33 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 43747 | Hollerith 3850 | Integer 1305705 | Max Pairs 203203 | Max Rstack 56380 | Max Istack 3190 | Total 6703 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 100, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 100, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 999.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 100000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 Sum of charges from parm topology file = -17.99999992 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- eedmeth=4: Setting switch to one everywhere --------------------------------------------------- | Local SIZE OF NONBOND LIST = 199671 | TOTAL SIZE OF NONBOND LIST = 199671 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 298.54 PRESS = 0.0 Etot = 1885.9795 EKtot = 565.9592 EPtot = 1320.0203 BOND = 16.0918 ANGLE = 93.9850 DIHED = 392.9956 1-4 NB = 162.1781 1-4 EEL = -345.0298 VDWAALS = -349.3700 EELEC = 1349.1697 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 196.24 PRESS = 0.0 Etot = 1935.1401 EKtot = 372.0263 EPtot = 1563.1138 BOND = 135.1939 ANGLE = 250.4808 DIHED = 457.0783 1-4 NB = 156.6546 1-4 EEL = -365.9621 VDWAALS = -347.7247 EELEC = 1277.3930 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 236.58 PRESS = 0.0 Etot = 1958.8392 EKtot = 448.5047 EPtot = 1510.3345 BOND = 147.0289 ANGLE = 245.4744 DIHED = 479.7584 1-4 NB = 148.5346 1-4 EEL = -340.1648 VDWAALS = -339.9866 EELEC = 1169.6896 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 243.52 PRESS = 0.0 Etot = 1984.4568 EKtot = 461.6537 EPtot = 1522.8032 BOND = 157.2671 ANGLE = 276.0049 DIHED = 485.0339 1-4 NB = 149.7612 1-4 EEL = -320.5923 VDWAALS = -324.9754 EELEC = 1100.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 254.02 PRESS = 0.0 Etot = 2002.4553 EKtot = 481.5716 EPtot = 1520.8837 BOND = 162.1243 ANGLE = 314.0301 DIHED = 457.1075 1-4 NB = 152.9830 1-4 EEL = -351.9500 VDWAALS = -315.5128 EELEC = 1102.1016 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 268.42 PRESS = 0.0 Etot = 2018.6092 EKtot = 508.8676 EPtot = 1509.7416 BOND = 171.7102 ANGLE = 299.1851 DIHED = 449.3124 1-4 NB = 158.5091 1-4 EEL = -344.0186 VDWAALS = -300.0072 EELEC = 1075.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 271.51 PRESS = 0.0 Etot = 2025.7959 EKtot = 514.7226 EPtot = 1511.0732 BOND = 186.0552 ANGLE = 323.8182 DIHED = 427.9162 1-4 NB = 151.8368 1-4 EEL = -357.1686 VDWAALS = -289.8386 EELEC = 1068.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 280.97 PRESS = 0.0 Etot = 2030.3350 EKtot = 532.6654 EPtot = 1497.6696 BOND = 185.3923 ANGLE = 329.8241 DIHED = 433.2042 1-4 NB = 157.8105 1-4 EEL = -349.0398 VDWAALS = -286.6939 EELEC = 1027.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 277.22 PRESS = 0.0 Etot = 2042.2902 EKtot = 525.5409 EPtot = 1516.7493 BOND = 212.0190 ANGLE = 316.2762 DIHED = 447.4967 1-4 NB = 162.4602 1-4 EEL = -356.6587 VDWAALS = -283.6018 EELEC = 1018.7577 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 0.900 TEMP(K) = 311.04 PRESS = 0.0 Etot = 2070.9512 EKtot = 589.6676 EPtot = 1481.2836 BOND = 194.9512 ANGLE = 334.7721 DIHED = 452.6698 1-4 NB = 160.7916 1-4 EEL = -353.5861 VDWAALS = -277.1366 EELEC = 968.8217 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.7615 KE Rot = 0.8480 C.O.M. Vel = 0.024167 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 299.57 PRESS = 0.0 Etot = 2064.6266 EKtot = 567.9264 EPtot = 1496.7002 BOND = 208.5023 ANGLE = 363.0843 DIHED = 444.3520 1-4 NB = 155.0852 1-4 EEL = -356.7865 VDWAALS = -274.4843 EELEC = 956.9472 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 1.100 TEMP(K) = 314.72 PRESS = 0.0 Etot = 2077.4832 EKtot = 596.6368 EPtot = 1480.8464 BOND = 206.0602 ANGLE = 352.3513 DIHED = 450.0980 1-4 NB = 165.2065 1-4 EEL = -363.5247 VDWAALS = -275.3818 EELEC = 946.0369 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 323.56 PRESS = 0.0 Etot = 2073.4778 EKtot = 613.3910 EPtot = 1460.0869 BOND = 207.3404 ANGLE = 350.8252 DIHED = 446.8409 1-4 NB = 161.5455 1-4 EEL = -360.8593 VDWAALS = -265.8062 EELEC = 920.2003 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 1.300 TEMP(K) = 322.01 PRESS = 0.0 Etot = 2065.8469 EKtot = 610.4537 EPtot = 1455.3932 BOND = 202.2919 ANGLE = 373.2314 DIHED = 449.5773 1-4 NB = 159.8542 1-4 EEL = -343.4467 VDWAALS = -266.5743 EELEC = 880.4595 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 340.02 PRESS = 0.0 Etot = 2060.0608 EKtot = 644.6040 EPtot = 1415.4569 BOND = 204.2852 ANGLE = 367.0975 DIHED = 444.3295 1-4 NB = 155.2125 1-4 EEL = -354.8245 VDWAALS = -259.4976 EELEC = 858.8544 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 1.500 TEMP(K) = 338.17 PRESS = 0.0 Etot = 2042.0987 EKtot = 641.1030 EPtot = 1400.9957 BOND = 205.7567 ANGLE = 351.9712 DIHED = 454.3963 1-4 NB = 161.9497 1-4 EEL = -344.1676 VDWAALS = -261.2214 EELEC = 832.3108 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 327.25 PRESS = 0.0 Etot = 2016.1619 EKtot = 620.3945 EPtot = 1395.7675 BOND = 222.7600 ANGLE = 347.5674 DIHED = 457.2826 1-4 NB = 158.7089 1-4 EEL = -352.6577 VDWAALS = -245.6283 EELEC = 807.7346 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 1.700 TEMP(K) = 318.16 PRESS = 0.0 Etot = 2010.5174 EKtot = 603.1568 EPtot = 1407.3606 BOND = 234.5016 ANGLE = 330.1508 DIHED = 473.9150 1-4 NB = 163.4328 1-4 EEL = -317.9103 VDWAALS = -242.4457 EELEC = 765.7165 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) = 320.17 PRESS = 0.0 Etot = 1985.7343 EKtot = 606.9644 EPtot = 1378.7699 BOND = 218.9573 ANGLE = 347.2939 DIHED = 471.8281 1-4 NB = 157.6488 1-4 EEL = -344.2647 VDWAALS = -234.1622 EELEC = 761.4687 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 1.900 TEMP(K) = 317.50 PRESS = 0.0 Etot = 1965.6027 EKtot = 601.9190 EPtot = 1363.6837 BOND = 221.2542 ANGLE = 349.6831 DIHED = 465.9349 1-4 NB = 162.7310 1-4 EEL = -346.9335 VDWAALS = -235.3843 EELEC = 746.3982 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.6562 KE Rot = 0.2983 C.O.M. Vel = 0.023433 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 2000 TIME(PS) = 2.000 TEMP(K) = 324.75 PRESS = 0.0 Etot = 1965.1089 EKtot = 615.6579 EPtot = 1349.4510 BOND = 220.4816 ANGLE = 356.4054 DIHED = 453.1361 1-4 NB = 166.3996 1-4 EEL = -344.1473 VDWAALS = -230.3448 EELEC = 727.5203 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 2.100 TEMP(K) = 313.83 PRESS = 0.0 Etot = 1933.3608 EKtot = 594.9517 EPtot = 1338.4090 BOND = 217.7785 ANGLE = 374.1219 DIHED = 450.7014 1-4 NB = 164.5541 1-4 EEL = -340.5923 VDWAALS = -226.2935 EELEC = 698.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) = 318.70 PRESS = 0.0 Etot = 1933.1695 EKtot = 604.1886 EPtot = 1328.9809 BOND = 228.5040 ANGLE = 376.0629 DIHED = 462.0912 1-4 NB = 158.9298 1-4 EEL = -364.2928 VDWAALS = -228.2696 EELEC = 695.9554 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 2.300 TEMP(K) = 322.11 PRESS = 0.0 Etot = 1911.1744 EKtot = 610.6553 EPtot = 1300.5190 BOND = 223.0191 ANGLE = 354.3832 DIHED = 464.6154 1-4 NB = 156.7609 1-4 EEL = -340.1290 VDWAALS = -225.2449 EELEC = 667.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) = 319.34 PRESS = 0.0 Etot = 1905.8593 EKtot = 605.3999 EPtot = 1300.4594 BOND = 219.2591 ANGLE = 384.4117 DIHED = 463.6722 1-4 NB = 167.4043 1-4 EEL = -348.7734 VDWAALS = -227.0878 EELEC = 641.5733 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 2.500 TEMP(K) = 328.55 PRESS = 0.0 Etot = 1910.5133 EKtot = 622.8642 EPtot = 1287.6491 BOND = 227.6068 ANGLE = 365.6768 DIHED = 466.2399 1-4 NB = 159.8603 1-4 EEL = -335.9417 VDWAALS = -219.1144 EELEC = 623.3215 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) = 326.54 PRESS = 0.0 Etot = 1893.5079 EKtot = 619.0505 EPtot = 1274.4574 BOND = 239.2354 ANGLE = 367.4890 DIHED = 467.0902 1-4 NB = 152.9055 1-4 EEL = -339.7876 VDWAALS = -210.8394 EELEC = 598.3642 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 2.700 TEMP(K) = 329.89 PRESS = 0.0 Etot = 1881.5248 EKtot = 625.4082 EPtot = 1256.1166 BOND = 220.6473 ANGLE = 354.3485 DIHED = 466.9679 1-4 NB = 169.5332 1-4 EEL = -321.8999 VDWAALS = -207.9509 EELEC = 574.4705 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) = 327.30 PRESS = 0.0 Etot = 1897.3684 EKtot = 620.4812 EPtot = 1276.8872 BOND = 258.8167 ANGLE = 358.0328 DIHED = 480.9476 1-4 NB = 161.8612 1-4 EEL = -328.4543 VDWAALS = -215.7131 EELEC = 561.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 2.900 TEMP(K) = 324.58 PRESS = 0.0 Etot = 1866.5200 EKtot = 615.3411 EPtot = 1251.1789 BOND = 225.9038 ANGLE = 397.6843 DIHED = 475.2812 1-4 NB = 151.9217 1-4 EEL = -331.7715 VDWAALS = -214.8013 EELEC = 546.9607 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5141 KE Rot = 0.2500 C.O.M. Vel = 0.013056 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 3000 TIME(PS) = 3.000 TEMP(K) = 329.00 PRESS = 0.0 Etot = 1859.0542 EKtot = 623.7140 EPtot = 1235.3402 BOND = 240.1685 ANGLE = 368.1334 DIHED = 477.5410 1-4 NB = 152.4558 1-4 EEL = -317.2029 VDWAALS = -212.1128 EELEC = 526.3572 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 3.100 TEMP(K) = 312.68 PRESS = 0.0 Etot = 1846.8826 EKtot = 592.7796 EPtot = 1254.1029 BOND = 254.4272 ANGLE = 399.3775 DIHED = 483.6447 1-4 NB = 157.7675 1-4 EEL = -350.8166 VDWAALS = -207.5164 EELEC = 517.2190 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) = 333.82 PRESS = 0.0 Etot = 1840.1483 EKtot = 632.8585 EPtot = 1207.2898 BOND = 230.5742 ANGLE = 383.1527 DIHED = 483.0023 1-4 NB = 165.4240 1-4 EEL = -339.3579 VDWAALS = -201.5350 EELEC = 486.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 3.300 TEMP(K) = 343.46 PRESS = 0.0 Etot = 1848.3361 EKtot = 651.1271 EPtot = 1197.2090 BOND = 240.9872 ANGLE = 362.4934 DIHED = 484.6099 1-4 NB = 155.7651 1-4 EEL = -327.7060 VDWAALS = -203.7891 EELEC = 484.8485 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) = 342.71 PRESS = 0.0 Etot = 1832.8644 EKtot = 649.7060 EPtot = 1183.1584 BOND = 242.5905 ANGLE = 360.9087 DIHED = 474.7744 1-4 NB = 166.1349 1-4 EEL = -326.8686 VDWAALS = -209.7273 EELEC = 475.3458 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 3.500 TEMP(K) = 345.30 PRESS = 0.0 Etot = 1816.4189 EKtot = 654.6050 EPtot = 1161.8139 BOND = 228.1206 ANGLE = 387.6262 DIHED = 479.3521 1-4 NB = 152.5597 1-4 EEL = -328.7485 VDWAALS = -200.2760 EELEC = 443.1798 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) = 353.40 PRESS = 0.0 Etot = 1813.1847 EKtot = 669.9651 EPtot = 1143.2196 BOND = 225.4195 ANGLE = 362.8707 DIHED = 479.6924 1-4 NB = 160.6236 1-4 EEL = -315.5120 VDWAALS = -195.2853 EELEC = 425.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 3.700 TEMP(K) = 341.28 PRESS = 0.0 Etot = 1779.7360 EKtot = 646.9911 EPtot = 1132.7449 BOND = 216.0358 ANGLE = 347.9820 DIHED = 499.2452 1-4 NB = 166.1743 1-4 EEL = -296.8156 VDWAALS = -197.8317 EELEC = 397.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) = 322.33 PRESS = 0.0 Etot = 1768.6494 EKtot = 611.0628 EPtot = 1157.5866 BOND = 257.3355 ANGLE = 375.1214 DIHED = 487.1758 1-4 NB = 155.8157 1-4 EEL = -329.6698 VDWAALS = -201.9605 EELEC = 413.7686 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 3.900 TEMP(K) = 328.35 PRESS = 0.0 Etot = 1743.0218 EKtot = 622.4725 EPtot = 1120.5493 BOND = 237.2907 ANGLE = 351.1482 DIHED = 494.6048 1-4 NB = 164.7038 1-4 EEL = -324.4871 VDWAALS = -196.1854 EELEC = 393.4743 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2301 KE Rot = 0.4470 C.O.M. Vel = 0.008734 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 4000 TIME(PS) = 4.000 TEMP(K) = 337.25 PRESS = 0.0 Etot = 1735.3786 EKtot = 639.3496 EPtot = 1096.0290 BOND = 228.6391 ANGLE = 351.8636 DIHED = 480.8850 1-4 NB = 162.2858 1-4 EEL = -323.9238 VDWAALS = -195.3782 EELEC = 391.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 4.100 TEMP(K) = 332.81 PRESS = 0.0 Etot = 1712.6584 EKtot = 630.9401 EPtot = 1081.7183 BOND = 233.1310 ANGLE = 345.9775 DIHED = 494.7810 1-4 NB = 160.8929 1-4 EEL = -331.7731 VDWAALS = -187.0943 EELEC = 365.8033 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) = 342.61 PRESS = 0.0 Etot = 1719.3456 EKtot = 649.5208 EPtot = 1069.8248 BOND = 245.1899 ANGLE = 360.2565 DIHED = 473.0049 1-4 NB = 163.8325 1-4 EEL = -338.7349 VDWAALS = -186.0142 EELEC = 352.2901 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 4.300 TEMP(K) = 332.41 PRESS = 0.0 Etot = 1682.9574 EKtot = 630.1773 EPtot = 1052.7801 BOND = 227.4596 ANGLE = 375.1213 DIHED = 497.6258 1-4 NB = 152.4348 1-4 EEL = -349.0872 VDWAALS = -185.3811 EELEC = 334.6069 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) = 333.66 PRESS = 0.0 Etot = 1674.5721 EKtot = 632.5424 EPtot = 1042.0298 BOND = 231.7073 ANGLE = 339.5402 DIHED = 501.3309 1-4 NB = 168.5817 1-4 EEL = -332.3548 VDWAALS = -176.7525 EELEC = 309.9770 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 4.500 TEMP(K) = 328.80 PRESS = 0.0 Etot = 1652.3332 EKtot = 623.3409 EPtot = 1028.9924 BOND = 237.4986 ANGLE = 357.6003 DIHED = 496.1342 1-4 NB = 153.4959 1-4 EEL = -333.0358 VDWAALS = -178.8080 EELEC = 296.1072 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 4.600 TEMP(K) = 335.31 PRESS = 0.0 Etot = 1648.0949 EKtot = 635.6722 EPtot = 1012.4227 BOND = 223.1915 ANGLE = 365.5350 DIHED = 493.3700 1-4 NB = 165.4343 1-4 EEL = -338.9080 VDWAALS = -175.5470 EELEC = 279.3469 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 4.700 TEMP(K) = 315.53 PRESS = 0.0 Etot = 1645.5167 EKtot = 598.1751 EPtot = 1047.3416 BOND = 245.4816 ANGLE = 399.5738 DIHED = 484.0041 1-4 NB = 155.3504 1-4 EEL = -325.4325 VDWAALS = -163.1142 EELEC = 251.4785 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 4.800 TEMP(K) = 323.65 PRESS = 0.0 Etot = 1650.4215 EKtot = 613.5660 EPtot = 1036.8556 BOND = 260.7187 ANGLE = 381.8815 DIHED = 497.4929 1-4 NB = 164.2538 1-4 EEL = -345.4140 VDWAALS = -171.0719 EELEC = 248.9945 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 4.900 TEMP(K) = 336.48 PRESS = 0.0 Etot = 1627.0129 EKtot = 637.8951 EPtot = 989.1177 BOND = 245.5483 ANGLE = 380.3095 DIHED = 501.6342 1-4 NB = 158.7139 1-4 EEL = -345.7787 VDWAALS = -174.5581 EELEC = 223.2487 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4240 KE Rot = 0.5267 C.O.M. Vel = 0.011857 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 5000 TIME(PS) = 5.000 TEMP(K) = 323.13 PRESS = 0.0 Etot = 1603.8069 EKtot = 612.5757 EPtot = 991.2312 BOND = 234.2310 ANGLE = 383.1100 DIHED = 502.1201 1-4 NB = 161.8518 1-4 EEL = -328.3179 VDWAALS = -168.5480 EELEC = 206.7841 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 5.100 TEMP(K) = 329.33 PRESS = 0.0 Etot = 1587.7326 EKtot = 624.3420 EPtot = 963.3905 BOND = 218.3064 ANGLE = 384.2676 DIHED = 498.8617 1-4 NB = 164.0680 1-4 EEL = -322.9017 VDWAALS = -168.8760 EELEC = 189.6644 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 5.200 TEMP(K) = 332.21 PRESS = 0.0 Etot = 1582.4353 EKtot = 629.8045 EPtot = 952.6308 BOND = 245.4588 ANGLE = 357.6104 DIHED = 492.6582 1-4 NB = 154.6534 1-4 EEL = -323.5356 VDWAALS = -168.6594 EELEC = 194.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 5.300 TEMP(K) = 334.06 PRESS = 0.0 Etot = 1582.7535 EKtot = 633.2958 EPtot = 949.4577 BOND = 250.3322 ANGLE = 353.8265 DIHED = 487.1782 1-4 NB = 162.8605 1-4 EEL = -321.0499 VDWAALS = -164.3176 EELEC = 180.6278 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 5.400 TEMP(K) = 313.80 PRESS = 0.0 Etot = 1567.2857 EKtot = 594.8986 EPtot = 972.3870 BOND = 235.0132 ANGLE = 399.6297 DIHED = 498.8507 1-4 NB = 160.9191 1-4 EEL = -328.5392 VDWAALS = -171.3871 EELEC = 177.9005 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 5.500 TEMP(K) = 332.28 PRESS = 0.0 Etot = 1568.5285 EKtot = 629.9244 EPtot = 938.6041 BOND = 237.9913 ANGLE = 376.9152 DIHED = 479.9934 1-4 NB = 158.3128 1-4 EEL = -325.8092 VDWAALS = -166.9110 EELEC = 178.1114 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 5.600 TEMP(K) = 335.79 PRESS = 0.0 Etot = 1557.1399 EKtot = 636.5755 EPtot = 920.5644 BOND = 238.8450 ANGLE = 364.0802 DIHED = 498.6851 1-4 NB = 158.9699 1-4 EEL = -345.2737 VDWAALS = -167.0983 EELEC = 172.3562 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 5.700 TEMP(K) = 325.44 PRESS = 0.0 Etot = 1541.3482 EKtot = 616.9538 EPtot = 924.3944 BOND = 239.5317 ANGLE = 366.7240 DIHED = 495.4127 1-4 NB = 165.0881 1-4 EEL = -351.3660 VDWAALS = -169.0569 EELEC = 178.0608 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 5.800 TEMP(K) = 336.98 PRESS = 0.0 Etot = 1519.6368 EKtot = 638.8333 EPtot = 880.8034 BOND = 225.4918 ANGLE = 360.8108 DIHED = 487.6095 1-4 NB = 155.6595 1-4 EEL = -340.9185 VDWAALS = -161.0451 EELEC = 153.1955 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 5.900 TEMP(K) = 330.88 PRESS = 0.0 Etot = 1512.1173 EKtot = 627.2720 EPtot = 884.8453 BOND = 224.5341 ANGLE = 368.6425 DIHED = 477.9886 1-4 NB = 164.8534 1-4 EEL = -327.3133 VDWAALS = -159.2451 EELEC = 135.3850 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.1160 KE Rot = 0.2348 C.O.M. Vel = 0.006201 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 6000 TIME(PS) = 6.000 TEMP(K) = 315.44 PRESS = 0.0 Etot = 1490.7686 EKtot = 597.9975 EPtot = 892.7711 BOND = 233.2591 ANGLE = 354.4985 DIHED = 486.1727 1-4 NB = 160.7630 1-4 EEL = -316.8223 VDWAALS = -161.3005 EELEC = 136.2005 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 6.100 TEMP(K) = 319.15 PRESS = 0.0 Etot = 1484.8206 EKtot = 605.0434 EPtot = 879.7771 BOND = 230.5771 ANGLE = 377.3234 DIHED = 484.9142 1-4 NB = 161.5515 1-4 EEL = -338.1740 VDWAALS = -171.8873 EELEC = 135.4722 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 6.200 TEMP(K) = 333.33 PRESS = 0.0 Etot = 1502.5530 EKtot = 631.9295 EPtot = 870.6234 BOND = 244.4485 ANGLE = 347.2650 DIHED = 497.1155 1-4 NB = 155.7121 1-4 EEL = -319.1153 VDWAALS = -173.8665 EELEC = 119.0640 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 6.300 TEMP(K) = 332.98 PRESS = 0.0 Etot = 1490.0045 EKtot = 631.2504 EPtot = 858.7541 BOND = 248.5530 ANGLE = 343.6105 DIHED = 489.4153 1-4 NB = 160.9721 1-4 EEL = -320.6077 VDWAALS = -164.1175 EELEC = 100.9284 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 6.400 TEMP(K) = 329.11 PRESS = 0.0 Etot = 1478.8645 EKtot = 623.9266 EPtot = 854.9379 BOND = 231.3529 ANGLE = 360.6998 DIHED = 491.6366 1-4 NB = 165.1026 1-4 EEL = -337.1949 VDWAALS = -165.3833 EELEC = 108.7241 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 6.500 TEMP(K) = 320.29 PRESS = 0.0 Etot = 1466.3514 EKtot = 607.1939 EPtot = 859.1575 BOND = 226.5659 ANGLE = 394.4156 DIHED = 493.1938 1-4 NB = 157.8065 1-4 EEL = -350.4029 VDWAALS = -170.6863 EELEC = 108.2649 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 6.600 TEMP(K) = 320.51 PRESS = 0.0 Etot = 1491.3800 EKtot = 607.6217 EPtot = 883.7583 BOND = 257.4384 ANGLE = 376.8252 DIHED = 494.9563 1-4 NB = 172.1658 1-4 EEL = -356.2105 VDWAALS = -165.8440 EELEC = 104.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 6.700 TEMP(K) = 322.88 PRESS = 0.0 Etot = 1470.3835 EKtot = 612.1043 EPtot = 858.2792 BOND = 245.4384 ANGLE = 369.8805 DIHED = 492.7331 1-4 NB = 162.2275 1-4 EEL = -350.8958 VDWAALS = -165.6123 EELEC = 104.5078 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 6.800 TEMP(K) = 327.43 PRESS = 0.0 Etot = 1453.7132 EKtot = 620.7443 EPtot = 832.9689 BOND = 257.1230 ANGLE = 341.1915 DIHED = 483.6531 1-4 NB = 161.1564 1-4 EEL = -328.7792 VDWAALS = -168.8477 EELEC = 87.4717 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 6.900 TEMP(K) = 323.96 PRESS = 0.0 Etot = 1437.5062 EKtot = 614.1576 EPtot = 823.3486 BOND = 252.3534 ANGLE = 360.5533 DIHED = 482.3450 1-4 NB = 165.5371 1-4 EEL = -366.8546 VDWAALS = -174.7180 EELEC = 104.1324 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2078 KE Rot = 0.6035 C.O.M. Vel = 0.008300 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 7000 TIME(PS) = 7.000 TEMP(K) = 311.53 PRESS = 0.0 Etot = 1413.5176 EKtot = 590.6017 EPtot = 822.9159 BOND = 245.9751 ANGLE = 379.9185 DIHED = 487.6142 1-4 NB = 164.7170 1-4 EEL = -373.7854 VDWAALS = -179.7954 EELEC = 98.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 7.100 TEMP(K) = 329.19 PRESS = 0.0 Etot = 1401.9487 EKtot = 624.0685 EPtot = 777.8803 BOND = 228.0844 ANGLE = 355.1913 DIHED = 470.2728 1-4 NB = 165.9600 1-4 EEL = -337.2229 VDWAALS = -166.2965 EELEC = 61.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 7.200 TEMP(K) = 322.36 PRESS = 0.0 Etot = 1380.3846 EKtot = 611.1331 EPtot = 769.2515 BOND = 228.1060 ANGLE = 346.4948 DIHED = 484.7304 1-4 NB = 158.8141 1-4 EEL = -344.6385 VDWAALS = -169.8412 EELEC = 65.5857 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 7.300 TEMP(K) = 307.55 PRESS = 0.0 Etot = 1395.1379 EKtot = 583.0505 EPtot = 812.0875 BOND = 246.8603 ANGLE = 356.5258 DIHED = 492.0898 1-4 NB = 167.4668 1-4 EEL = -336.0488 VDWAALS = -168.9895 EELEC = 54.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 7.400 TEMP(K) = 296.99 PRESS = 0.0 Etot = 1361.6966 EKtot = 563.0323 EPtot = 798.6643 BOND = 235.1575 ANGLE = 375.7648 DIHED = 494.7053 1-4 NB = 153.9181 1-4 EEL = -335.2755 VDWAALS = -168.1197 EELEC = 42.5137 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 7.500 TEMP(K) = 314.95 PRESS = 0.0 Etot = 1348.2802 EKtot = 597.0689 EPtot = 751.2113 BOND = 208.5412 ANGLE = 351.9770 DIHED = 493.0483 1-4 NB = 166.0860 1-4 EEL = -345.4189 VDWAALS = -177.7774 EELEC = 54.7551 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 7.600 TEMP(K) = 309.01 PRESS = 0.0 Etot = 1352.8858 EKtot = 585.8105 EPtot = 767.0753 BOND = 246.2735 ANGLE = 346.9321 DIHED = 484.7290 1-4 NB = 164.4904 1-4 EEL = -342.0503 VDWAALS = -177.8928 EELEC = 44.5934 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 7.700 TEMP(K) = 300.09 PRESS = 0.0 Etot = 1338.2861 EKtot = 568.8956 EPtot = 769.3905 BOND = 231.5796 ANGLE = 367.7467 DIHED = 482.9663 1-4 NB = 160.4212 1-4 EEL = -351.3840 VDWAALS = -176.8678 EELEC = 54.9284 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 7.800 TEMP(K) = 307.11 PRESS = 0.0 Etot = 1343.2243 EKtot = 582.2183 EPtot = 761.0060 BOND = 221.9260 ANGLE = 361.5766 DIHED = 479.9569 1-4 NB = 167.0216 1-4 EEL = -363.4115 VDWAALS = -180.2750 EELEC = 74.2114 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 7.900 TEMP(K) = 306.31 PRESS = 0.0 Etot = 1334.2955 EKtot = 580.6980 EPtot = 753.5975 BOND = 233.4988 ANGLE = 354.0585 DIHED = 479.9704 1-4 NB = 161.4365 1-4 EEL = -331.1535 VDWAALS = -174.9614 EELEC = 30.7483 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.0839 KE Rot = 0.7156 C.O.M. Vel = 0.018958 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 8000 TIME(PS) = 8.000 TEMP(K) = 320.91 PRESS = 0.0 Etot = 1344.9757 EKtot = 608.3808 EPtot = 736.5948 BOND = 239.3356 ANGLE = 343.1426 DIHED = 471.4232 1-4 NB = 162.5015 1-4 EEL = -354.4499 VDWAALS = -170.9844 EELEC = 45.6262 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 8.100 TEMP(K) = 313.23 PRESS = 0.0 Etot = 1346.7677 EKtot = 593.8223 EPtot = 752.9454 BOND = 233.4782 ANGLE = 371.8536 DIHED = 476.8823 1-4 NB = 162.9632 1-4 EEL = -355.0746 VDWAALS = -177.0447 EELEC = 39.8874 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 8.200 TEMP(K) = 313.10 PRESS = 0.0 Etot = 1350.1952 EKtot = 593.5642 EPtot = 756.6310 BOND = 237.8321 ANGLE = 354.2312 DIHED = 494.6421 1-4 NB = 168.4624 1-4 EEL = -348.9562 VDWAALS = -176.9570 EELEC = 27.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 8.300 TEMP(K) = 313.99 PRESS = 0.0 Etot = 1360.8254 EKtot = 595.2488 EPtot = 765.5765 BOND = 234.4571 ANGLE = 387.2560 DIHED = 473.3736 1-4 NB = 162.9414 1-4 EEL = -327.6218 VDWAALS = -173.2150 EELEC = 8.3852 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 8.400 TEMP(K) = 317.38 PRESS = 0.0 Etot = 1350.7013 EKtot = 601.6871 EPtot = 749.0142 BOND = 231.6135 ANGLE = 363.4479 DIHED = 491.7393 1-4 NB = 166.0225 1-4 EEL = -347.6764 VDWAALS = -185.7204 EELEC = 29.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 8.500 TEMP(K) = 306.43 PRESS = 0.0 Etot = 1345.5646 EKtot = 580.9307 EPtot = 764.6339 BOND = 261.6373 ANGLE = 357.1629 DIHED = 483.6900 1-4 NB = 153.7632 1-4 EEL = -334.8028 VDWAALS = -180.3709 EELEC = 23.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 8.600 TEMP(K) = 317.01 PRESS = 0.0 Etot = 1334.8480 EKtot = 600.9780 EPtot = 733.8700 BOND = 242.6994 ANGLE = 353.2512 DIHED = 487.0177 1-4 NB = 161.4601 1-4 EEL = -354.1029 VDWAALS = -181.7108 EELEC = 25.2553 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 8.700 TEMP(K) = 302.04 PRESS = 0.0 Etot = 1327.3343 EKtot = 572.5943 EPtot = 754.7400 BOND = 230.7065 ANGLE = 386.0554 DIHED = 483.1558 1-4 NB = 165.2574 1-4 EEL = -330.1105 VDWAALS = -175.8873 EELEC = -4.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 8.800 TEMP(K) = 301.77 PRESS = 0.0 Etot = 1319.2509 EKtot = 572.0823 EPtot = 747.1687 BOND = 245.1859 ANGLE = 366.2081 DIHED = 498.0934 1-4 NB = 160.5290 1-4 EEL = -348.2393 VDWAALS = -177.3523 EELEC = 2.7437 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 8.900 TEMP(K) = 309.71 PRESS = 0.0 Etot = 1330.9269 EKtot = 587.1377 EPtot = 743.7892 BOND = 235.8001 ANGLE = 359.7567 DIHED = 492.0512 1-4 NB = 172.4566 1-4 EEL = -325.6817 VDWAALS = -174.2568 EELEC = -16.3370 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.8226 KE Rot = 0.2140 C.O.M. Vel = 0.016515 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 9000 TIME(PS) = 9.000 TEMP(K) = 320.62 PRESS = 0.0 Etot = 1339.3914 EKtot = 607.8322 EPtot = 731.5592 BOND = 230.2702 ANGLE = 358.5710 DIHED = 497.0159 1-4 NB = 162.7764 1-4 EEL = -336.3625 VDWAALS = -185.4870 EELEC = 4.7753 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 9.100 TEMP(K) = 322.12 PRESS = 0.0 Etot = 1352.1217 EKtot = 610.6778 EPtot = 741.4440 BOND = 245.5406 ANGLE = 387.1861 DIHED = 478.0967 1-4 NB = 154.1943 1-4 EEL = -366.3721 VDWAALS = -174.7642 EELEC = 17.5625 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 9.200 TEMP(K) = 324.44 PRESS = 0.0 Etot = 1338.6085 EKtot = 615.0585 EPtot = 723.5500 BOND = 222.1616 ANGLE = 380.8450 DIHED = 491.7357 1-4 NB = 169.2518 1-4 EEL = -344.3327 VDWAALS = -172.2508 EELEC = -23.8605 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 9.300 TEMP(K) = 307.21 PRESS = 0.0 Etot = 1324.4973 EKtot = 582.4112 EPtot = 742.0861 BOND = 253.5264 ANGLE = 367.2570 DIHED = 504.7100 1-4 NB = 169.4796 1-4 EEL = -346.6226 VDWAALS = -178.6123 EELEC = -27.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 9.400 TEMP(K) = 310.40 PRESS = 0.0 Etot = 1318.4911 EKtot = 588.4543 EPtot = 730.0368 BOND = 243.7071 ANGLE = 381.4354 DIHED = 479.7981 1-4 NB = 164.6582 1-4 EEL = -350.5146 VDWAALS = -169.2735 EELEC = -19.7738 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 9.500 TEMP(K) = 311.12 PRESS = 0.0 Etot = 1314.8793 EKtot = 589.8088 EPtot = 725.0705 BOND = 240.6058 ANGLE = 364.0157 DIHED = 497.7092 1-4 NB = 162.0472 1-4 EEL = -359.9684 VDWAALS = -169.6964 EELEC = -9.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 9.600 TEMP(K) = 320.94 PRESS = 0.0 Etot = 1321.0375 EKtot = 608.4399 EPtot = 712.5976 BOND = 251.7098 ANGLE = 355.1751 DIHED = 493.1263 1-4 NB = 161.6860 1-4 EEL = -356.7387 VDWAALS = -176.1283 EELEC = -16.2326 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 9.700 TEMP(K) = 312.35 PRESS = 0.0 Etot = 1296.2874 EKtot = 592.1556 EPtot = 704.1318 BOND = 231.0179 ANGLE = 369.2253 DIHED = 492.3319 1-4 NB = 164.5252 1-4 EEL = -357.0809 VDWAALS = -180.6409 EELEC = -15.2468 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) = 327.21 PRESS = 0.0 Etot = 1305.3106 EKtot = 620.3151 EPtot = 684.9955 BOND = 243.1337 ANGLE = 353.5043 DIHED = 479.5285 1-4 NB = 164.6334 1-4 EEL = -351.6705 VDWAALS = -167.6917 EELEC = -36.4423 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 9.900 TEMP(K) = 323.46 PRESS = 0.0 Etot = 1316.3530 EKtot = 613.2096 EPtot = 703.1435 BOND = 242.0011 ANGLE = 345.3843 DIHED = 488.9403 1-4 NB = 159.2446 1-4 EEL = -320.6716 VDWAALS = -175.0002 EELEC = -36.7551 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.3743 KE Rot = 0.5952 C.O.M. Vel = 0.021346 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) = 314.11 PRESS = 0.0 Etot = 1289.7239 EKtot = 595.4902 EPtot = 694.2337 BOND = 234.1187 ANGLE = 352.3165 DIHED = 494.6821 1-4 NB = 168.2358 1-4 EEL = -335.1151 VDWAALS = -167.0675 EELEC = -52.9367 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10100 TIME(PS) = 10.100 TEMP(K) = 302.86 PRESS = 0.0 Etot = 1283.7507 EKtot = 574.1606 EPtot = 709.5901 BOND = 235.0364 ANGLE = 351.1251 DIHED = 496.0055 1-4 NB = 161.6034 1-4 EEL = -318.9863 VDWAALS = -173.7511 EELEC = -41.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10200 TIME(PS) = 10.200 TEMP(K) = 315.75 PRESS = 0.0 Etot = 1287.2737 EKtot = 598.5958 EPtot = 688.6780 BOND = 236.4149 ANGLE = 350.8147 DIHED = 502.4476 1-4 NB = 155.2883 1-4 EEL = -338.2120 VDWAALS = -163.0633 EELEC = -55.0123 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10300 TIME(PS) = 10.300 TEMP(K) = 309.09 PRESS = 0.0 Etot = 1283.9182 EKtot = 585.9633 EPtot = 697.9549 BOND = 232.1081 ANGLE = 372.8022 DIHED = 507.7306 1-4 NB = 163.2177 1-4 EEL = -345.7479 VDWAALS = -172.7142 EELEC = -59.4416 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10400 TIME(PS) = 10.400 TEMP(K) = 313.35 PRESS = 0.0 Etot = 1280.5040 EKtot = 594.0443 EPtot = 686.4597 BOND = 227.1277 ANGLE = 358.2360 DIHED = 487.3574 1-4 NB = 167.5906 1-4 EEL = -318.7762 VDWAALS = -164.5700 EELEC = -70.5059 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 10.500 TEMP(K) = 319.29 PRESS = 0.0 Etot = 1262.9603 EKtot = 605.3064 EPtot = 657.6538 BOND = 221.5252 ANGLE = 365.8833 DIHED = 475.5994 1-4 NB = 152.8253 1-4 EEL = -324.9553 VDWAALS = -173.6976 EELEC = -59.5265 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10600 TIME(PS) = 10.600 TEMP(K) = 301.35 PRESS = 0.0 Etot = 1261.9839 EKtot = 571.2922 EPtot = 690.6917 BOND = 241.6846 ANGLE = 374.2083 DIHED = 471.7387 1-4 NB = 161.4560 1-4 EEL = -338.0427 VDWAALS = -168.9823 EELEC = -51.3708 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10700 TIME(PS) = 10.700 TEMP(K) = 306.30 PRESS = 0.0 Etot = 1261.7341 EKtot = 580.6699 EPtot = 681.0642 BOND = 210.9394 ANGLE = 390.4258 DIHED = 499.1729 1-4 NB = 158.3464 1-4 EEL = -337.8827 VDWAALS = -177.6783 EELEC = -62.2592 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10800 TIME(PS) = 10.800 TEMP(K) = 312.51 PRESS = 0.0 Etot = 1280.8311 EKtot = 592.4421 EPtot = 688.3891 BOND = 248.3512 ANGLE = 349.8265 DIHED = 497.2367 1-4 NB = 159.6842 1-4 EEL = -322.5676 VDWAALS = -175.5954 EELEC = -68.5466 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10900 TIME(PS) = 10.900 TEMP(K) = 311.63 PRESS = 0.0 Etot = 1267.8061 EKtot = 590.7806 EPtot = 677.0255 BOND = 241.0469 ANGLE = 355.8743 DIHED = 491.0144 1-4 NB = 161.8216 1-4 EEL = -322.2294 VDWAALS = -174.6763 EELEC = -75.8260 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.6741 KE Rot = 0.9687 C.O.M. Vel = 0.014950 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 11000 TIME(PS) = 11.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = 1261.8793 EKtot = 575.8727 EPtot = 686.0065 BOND = 226.5381 ANGLE = 361.9712 DIHED = 497.3357 1-4 NB = 162.5527 1-4 EEL = -323.0046 VDWAALS = -176.2754 EELEC = -63.1112 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11100 TIME(PS) = 11.100 TEMP(K) = 309.17 PRESS = 0.0 Etot = 1259.2865 EKtot = 586.1238 EPtot = 673.1627 BOND = 224.5462 ANGLE = 349.1493 DIHED = 501.1480 1-4 NB = 165.1946 1-4 EEL = -311.4551 VDWAALS = -175.8559 EELEC = -79.5644 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11200 TIME(PS) = 11.200 TEMP(K) = 298.03 PRESS = 0.0 Etot = 1253.0521 EKtot = 565.0000 EPtot = 688.0521 BOND = 237.6468 ANGLE = 359.7777 DIHED = 488.1641 1-4 NB = 159.4073 1-4 EEL = -303.8213 VDWAALS = -176.4232 EELEC = -76.6993 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11300 TIME(PS) = 11.300 TEMP(K) = 314.71 PRESS = 0.0 Etot = 1264.6328 EKtot = 596.6279 EPtot = 668.0049 BOND = 211.9185 ANGLE = 367.9496 DIHED = 499.6575 1-4 NB = 158.5803 1-4 EEL = -316.6377 VDWAALS = -172.9424 EELEC = -80.5209 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11400 TIME(PS) = 11.400 TEMP(K) = 306.37 PRESS = 0.0 Etot = 1249.7672 EKtot = 580.8080 EPtot = 668.9593 BOND = 237.9957 ANGLE = 353.7267 DIHED = 478.1107 1-4 NB = 170.2129 1-4 EEL = -317.7378 VDWAALS = -170.2863 EELEC = -83.0626 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 11.500 TEMP(K) = 312.87 PRESS = 0.0 Etot = 1248.6171 EKtot = 593.1325 EPtot = 655.4847 BOND = 240.9177 ANGLE = 359.6386 DIHED = 484.0983 1-4 NB = 161.7821 1-4 EEL = -362.9942 VDWAALS = -163.4355 EELEC = -64.5223 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11600 TIME(PS) = 11.600 TEMP(K) = 315.50 PRESS = 0.0 Etot = 1261.2727 EKtot = 598.1123 EPtot = 663.1604 BOND = 236.9466 ANGLE = 376.6956 DIHED = 477.0032 1-4 NB = 152.4568 1-4 EEL = -329.1752 VDWAALS = -158.1600 EELEC = -92.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11700 TIME(PS) = 11.700 TEMP(K) = 319.12 PRESS = 0.0 Etot = 1251.3938 EKtot = 604.9748 EPtot = 646.4190 BOND = 232.4097 ANGLE = 344.7848 DIHED = 488.0806 1-4 NB = 160.7681 1-4 EEL = -347.8565 VDWAALS = -161.5499 EELEC = -70.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11800 TIME(PS) = 11.800 TEMP(K) = 309.63 PRESS = 0.0 Etot = 1243.4723 EKtot = 586.9989 EPtot = 656.4734 BOND = 233.2631 ANGLE = 354.6360 DIHED = 484.2623 1-4 NB = 156.9106 1-4 EEL = -334.0420 VDWAALS = -168.7123 EELEC = -69.8443 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11900 TIME(PS) = 11.900 TEMP(K) = 304.79 PRESS = 0.0 Etot = 1239.6459 EKtot = 577.8076 EPtot = 661.8383 BOND = 235.4264 ANGLE = 353.0190 DIHED = 485.2331 1-4 NB = 165.7285 1-4 EEL = -302.5407 VDWAALS = -161.4010 EELEC = -113.6270 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.3183 KE Rot = 0.3408 C.O.M. Vel = 0.010273 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 12000 TIME(PS) = 12.000 TEMP(K) = 298.44 PRESS = 0.0 Etot = 1223.1196 EKtot = 565.7755 EPtot = 657.3441 BOND = 224.6655 ANGLE = 368.7919 DIHED = 500.0524 1-4 NB = 156.9950 1-4 EEL = -344.3839 VDWAALS = -164.6050 EELEC = -84.1717 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12100 TIME(PS) = 12.100 TEMP(K) = 319.83 PRESS = 0.0 Etot = 1229.9272 EKtot = 606.3275 EPtot = 623.5997 BOND = 216.4965 ANGLE = 343.2839 DIHED = 494.3869 1-4 NB = 171.3061 1-4 EEL = -321.2299 VDWAALS = -164.3860 EELEC = -116.2577 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12200 TIME(PS) = 12.200 TEMP(K) = 308.03 PRESS = 0.0 Etot = 1227.2664 EKtot = 583.9650 EPtot = 643.3014 BOND = 227.5093 ANGLE = 370.6760 DIHED = 492.1343 1-4 NB = 159.6187 1-4 EEL = -332.6025 VDWAALS = -168.9989 EELEC = -105.0354 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12300 TIME(PS) = 12.300 TEMP(K) = 310.45 PRESS = 0.0 Etot = 1236.8366 EKtot = 588.5425 EPtot = 648.2940 BOND = 226.9420 ANGLE = 360.2497 DIHED = 494.4052 1-4 NB = 169.7906 1-4 EEL = -311.5198 VDWAALS = -168.1415 EELEC = -123.4323 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12400 TIME(PS) = 12.400 TEMP(K) = 305.00 PRESS = 0.0 Etot = 1233.2638 EKtot = 578.2212 EPtot = 655.0426 BOND = 248.5029 ANGLE = 355.5582 DIHED = 493.8283 1-4 NB = 164.0482 1-4 EEL = -326.7457 VDWAALS = -164.9549 EELEC = -115.1944 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 12.500 TEMP(K) = 311.65 PRESS = 0.0 Etot = 1242.8181 EKtot = 590.8137 EPtot = 652.0044 BOND = 230.2275 ANGLE = 366.0653 DIHED = 495.0846 1-4 NB = 166.3511 1-4 EEL = -314.4074 VDWAALS = -169.3393 EELEC = -121.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12600 TIME(PS) = 12.600 TEMP(K) = 325.32 PRESS = 0.0 Etot = 1252.9634 EKtot = 616.7398 EPtot = 636.2236 BOND = 244.2851 ANGLE = 351.1719 DIHED = 497.3838 1-4 NB = 160.3957 1-4 EEL = -322.9581 VDWAALS = -163.7741 EELEC = -130.2806 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12700 TIME(PS) = 12.700 TEMP(K) = 320.76 PRESS = 0.0 Etot = 1258.7325 EKtot = 608.0987 EPtot = 650.6337 BOND = 226.6224 ANGLE = 371.7878 DIHED = 500.6604 1-4 NB = 167.0294 1-4 EEL = -311.1050 VDWAALS = -176.7557 EELEC = -127.6055 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12800 TIME(PS) = 12.800 TEMP(K) = 308.54 PRESS = 0.0 Etot = 1241.9639 EKtot = 584.9244 EPtot = 657.0395 BOND = 231.6623 ANGLE = 377.0532 DIHED = 489.4130 1-4 NB = 164.4179 1-4 EEL = -319.0907 VDWAALS = -175.0033 EELEC = -111.4129 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12900 TIME(PS) = 12.900 TEMP(K) = 314.02 PRESS = 0.0 Etot = 1251.4460 EKtot = 595.3157 EPtot = 656.1304 BOND = 239.1452 ANGLE = 359.9627 DIHED = 490.7904 1-4 NB = 171.1681 1-4 EEL = -311.1342 VDWAALS = -166.9599 EELEC = -126.8420 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.2653 KE Rot = 1.3028 C.O.M. Vel = 0.020482 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 13000 TIME(PS) = 13.000 TEMP(K) = 319.83 PRESS = 0.0 Etot = 1256.2646 EKtot = 606.3334 EPtot = 649.9313 BOND = 225.4966 ANGLE = 379.6834 DIHED = 498.1378 1-4 NB = 160.7047 1-4 EEL = -322.5873 VDWAALS = -163.9190 EELEC = -127.5850 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13100 TIME(PS) = 13.100 TEMP(K) = 320.09 PRESS = 0.0 Etot = 1253.6768 EKtot = 606.8294 EPtot = 646.8474 BOND = 233.3223 ANGLE = 338.7581 DIHED = 495.2218 1-4 NB = 167.4830 1-4 EEL = -282.3919 VDWAALS = -163.1304 EELEC = -142.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13200 TIME(PS) = 13.200 TEMP(K) = 306.89 PRESS = 0.0 Etot = 1245.1220 EKtot = 581.7893 EPtot = 663.3327 BOND = 248.8578 ANGLE = 371.4731 DIHED = 500.2446 1-4 NB = 157.0930 1-4 EEL = -321.6085 VDWAALS = -162.9612 EELEC = -129.7661 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13300 TIME(PS) = 13.300 TEMP(K) = 320.08 PRESS = 0.0 Etot = 1256.2175 EKtot = 606.8022 EPtot = 649.4153 BOND = 241.7213 ANGLE = 355.6612 DIHED = 505.7059 1-4 NB = 164.1590 1-4 EEL = -319.6277 VDWAALS = -166.1105 EELEC = -132.0940 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13400 TIME(PS) = 13.400 TEMP(K) = 311.38 PRESS = 0.0 Etot = 1241.6791 EKtot = 590.3175 EPtot = 651.3615 BOND = 245.1597 ANGLE = 384.6819 DIHED = 497.9259 1-4 NB = 153.4959 1-4 EEL = -336.5699 VDWAALS = -158.1262 EELEC = -135.2057 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 13.500 TEMP(K) = 307.47 PRESS = 0.0 Etot = 1246.6928 EKtot = 582.9034 EPtot = 663.7894 BOND = 237.1591 ANGLE = 387.4467 DIHED = 491.8627 1-4 NB = 163.2025 1-4 EEL = -331.6003 VDWAALS = -150.0409 EELEC = -134.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13600 TIME(PS) = 13.600 TEMP(K) = 298.75 PRESS = 0.0 Etot = 1236.3962 EKtot = 566.3558 EPtot = 670.0404 BOND = 257.7041 ANGLE = 363.8773 DIHED = 504.8067 1-4 NB = 166.7951 1-4 EEL = -325.1699 VDWAALS = -164.5263 EELEC = -133.4466 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13700 TIME(PS) = 13.700 TEMP(K) = 320.58 PRESS = 0.0 Etot = 1245.6298 EKtot = 607.7563 EPtot = 637.8735 BOND = 214.3352 ANGLE = 380.5720 DIHED = 504.4214 1-4 NB = 172.3147 1-4 EEL = -334.0928 VDWAALS = -158.7788 EELEC = -140.8981 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13800 TIME(PS) = 13.800 TEMP(K) = 323.71 PRESS = 0.0 Etot = 1246.1368 EKtot = 613.6899 EPtot = 632.4469 BOND = 230.8734 ANGLE = 346.5568 DIHED = 514.9124 1-4 NB = 161.5532 1-4 EEL = -310.8430 VDWAALS = -168.9863 EELEC = -141.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13900 TIME(PS) = 13.900 TEMP(K) = 323.33 PRESS = 0.0 Etot = 1258.6501 EKtot = 612.9566 EPtot = 645.6935 BOND = 239.0909 ANGLE = 373.8507 DIHED = 515.3889 1-4 NB = 158.3391 1-4 EEL = -332.7177 VDWAALS = -174.0305 EELEC = -134.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.3802 KE Rot = 1.2246 C.O.M. Vel = 0.021392 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 14000 TIME(PS) = 14.000 TEMP(K) = 318.01 PRESS = 0.0 Etot = 1246.0683 EKtot = 602.8863 EPtot = 643.1820 BOND = 249.1305 ANGLE = 362.3390 DIHED = 508.1800 1-4 NB = 162.3277 1-4 EEL = -331.9332 VDWAALS = -166.7804 EELEC = -140.0816 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14100 TIME(PS) = 14.100 TEMP(K) = 293.38 PRESS = 0.0 Etot = 1229.1880 EKtot = 556.1893 EPtot = 672.9987 BOND = 246.5320 ANGLE = 396.1481 DIHED = 511.2915 1-4 NB = 159.0134 1-4 EEL = -326.9518 VDWAALS = -178.0015 EELEC = -135.0331 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14200 TIME(PS) = 14.200 TEMP(K) = 299.28 PRESS = 0.0 Etot = 1225.6153 EKtot = 567.3678 EPtot = 658.2475 BOND = 256.2464 ANGLE = 368.4127 DIHED = 497.9406 1-4 NB = 169.7491 1-4 EEL = -340.4719 VDWAALS = -163.5285 EELEC = -130.1007 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14300 TIME(PS) = 14.300 TEMP(K) = 300.38 PRESS = 0.0 Etot = 1227.0866 EKtot = 569.4494 EPtot = 657.6371 BOND = 267.2134 ANGLE = 367.3196 DIHED = 508.9350 1-4 NB = 161.9474 1-4 EEL = -333.3721 VDWAALS = -164.8860 EELEC = -149.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14400 TIME(PS) = 14.400 TEMP(K) = 310.57 PRESS = 0.0 Etot = 1221.5484 EKtot = 588.7656 EPtot = 632.7828 BOND = 252.6613 ANGLE = 367.4660 DIHED = 491.2723 1-4 NB = 156.8813 1-4 EEL = -326.9030 VDWAALS = -163.0410 EELEC = -145.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 14.500 TEMP(K) = 315.54 PRESS = 0.0 Etot = 1224.0626 EKtot = 598.1982 EPtot = 625.8644 BOND = 245.6195 ANGLE = 367.3235 DIHED = 497.1354 1-4 NB = 160.9573 1-4 EEL = -319.2522 VDWAALS = -166.7296 EELEC = -159.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14600 TIME(PS) = 14.600 TEMP(K) = 311.56 PRESS = 0.0 Etot = 1208.4515 EKtot = 590.6520 EPtot = 617.7995 BOND = 235.9083 ANGLE = 374.1782 DIHED = 498.4570 1-4 NB = 162.4002 1-4 EEL = -342.3352 VDWAALS = -158.5330 EELEC = -152.2760 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14700 TIME(PS) = 14.700 TEMP(K) = 320.52 PRESS = 0.0 Etot = 1187.3563 EKtot = 607.6300 EPtot = 579.7262 BOND = 241.3148 ANGLE = 348.4662 DIHED = 496.7374 1-4 NB = 155.6435 1-4 EEL = -340.5489 VDWAALS = -169.2874 EELEC = -152.5993 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14800 TIME(PS) = 14.800 TEMP(K) = 287.67 PRESS = 0.0 Etot = 1169.3189 EKtot = 545.3631 EPtot = 623.9558 BOND = 236.0444 ANGLE = 365.8853 DIHED = 502.6338 1-4 NB = 160.1925 1-4 EEL = -336.7960 VDWAALS = -164.8173 EELEC = -139.1870 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14900 TIME(PS) = 14.900 TEMP(K) = 301.83 PRESS = 0.0 Etot = 1160.5747 EKtot = 572.2001 EPtot = 588.3746 BOND = 252.5293 ANGLE = 352.5819 DIHED = 490.7546 1-4 NB = 155.8555 1-4 EEL = -353.5607 VDWAALS = -156.4804 EELEC = -153.3057 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5892 KE Rot = 0.9404 C.O.M. Vel = 0.013978 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 15000 TIME(PS) = 15.000 TEMP(K) = 298.23 PRESS = 0.0 Etot = 1153.0756 EKtot = 565.3782 EPtot = 587.6974 BOND = 208.2948 ANGLE = 342.6180 DIHED = 505.6767 1-4 NB = 167.6955 1-4 EEL = -304.3290 VDWAALS = -162.7285 EELEC = -169.5301 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15100 TIME(PS) = 15.100 TEMP(K) = 291.95 PRESS = 0.0 Etot = 1165.5179 EKtot = 553.4739 EPtot = 612.0441 BOND = 247.9092 ANGLE = 378.3117 DIHED = 496.9195 1-4 NB = 155.8825 1-4 EEL = -346.7764 VDWAALS = -162.0912 EELEC = -158.1111 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15200 TIME(PS) = 15.200 TEMP(K) = 290.48 PRESS = 0.0 Etot = 1164.2824 EKtot = 550.6925 EPtot = 613.5898 BOND = 237.3124 ANGLE = 374.8685 DIHED = 493.8407 1-4 NB = 162.1160 1-4 EEL = -326.8802 VDWAALS = -164.6018 EELEC = -163.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15300 TIME(PS) = 15.300 TEMP(K) = 293.30 PRESS = 0.0 Etot = 1143.4587 EKtot = 556.0345 EPtot = 587.4242 BOND = 245.6557 ANGLE = 349.8072 DIHED = 501.3876 1-4 NB = 166.1583 1-4 EEL = -344.7583 VDWAALS = -167.1161 EELEC = -163.7102 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15400 TIME(PS) = 15.400 TEMP(K) = 306.88 PRESS = 0.0 Etot = 1145.9609 EKtot = 581.7862 EPtot = 564.1747 BOND = 224.1180 ANGLE = 315.2369 DIHED = 497.8124 1-4 NB = 157.2816 1-4 EEL = -295.5792 VDWAALS = -165.2520 EELEC = -169.4430 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 15.500 TEMP(K) = 311.42 PRESS = 0.0 Etot = 1156.9010 EKtot = 590.3906 EPtot = 566.5104 BOND = 236.3709 ANGLE = 321.3453 DIHED = 493.2946 1-4 NB = 158.9999 1-4 EEL = -311.8919 VDWAALS = -171.9028 EELEC = -159.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15600 TIME(PS) = 15.600 TEMP(K) = 305.91 PRESS = 0.0 Etot = 1165.0495 EKtot = 579.9465 EPtot = 585.1030 BOND = 242.6025 ANGLE = 338.5157 DIHED = 499.1528 1-4 NB = 163.8470 1-4 EEL = -317.0663 VDWAALS = -173.3477 EELEC = -168.6012 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15700 TIME(PS) = 15.700 TEMP(K) = 301.64 PRESS = 0.0 Etot = 1170.1899 EKtot = 571.8486 EPtot = 598.3413 BOND = 239.0768 ANGLE = 337.2138 DIHED = 495.6186 1-4 NB = 160.8624 1-4 EEL = -292.7843 VDWAALS = -166.2817 EELEC = -175.3644 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15800 TIME(PS) = 15.800 TEMP(K) = 299.71 PRESS = 0.0 Etot = 1171.3188 EKtot = 568.1865 EPtot = 603.1323 BOND = 240.0173 ANGLE = 354.2180 DIHED = 512.1035 1-4 NB = 159.4282 1-4 EEL = -328.4587 VDWAALS = -183.6603 EELEC = -150.5158 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15900 TIME(PS) = 15.900 TEMP(K) = 308.62 PRESS = 0.0 Etot = 1185.5419 EKtot = 585.0790 EPtot = 600.4629 BOND = 237.9750 ANGLE = 348.1955 DIHED = 505.4037 1-4 NB = 158.2039 1-4 EEL = -316.4516 VDWAALS = -180.8942 EELEC = -151.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.9991 KE Rot = 0.4782 C.O.M. Vel = 0.018201 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 16000 TIME(PS) = 16.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = 1169.2127 EKtot = 571.6172 EPtot = 597.5955 BOND = 247.5642 ANGLE = 340.9698 DIHED = 510.6136 1-4 NB = 159.5475 1-4 EEL = -321.8792 VDWAALS = -176.9316 EELEC = -162.2887 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16100 TIME(PS) = 16.100 TEMP(K) = 296.37 PRESS = 0.0 Etot = 1167.2720 EKtot = 561.8612 EPtot = 605.4107 BOND = 230.3847 ANGLE = 384.7768 DIHED = 498.5493 1-4 NB = 159.7942 1-4 EEL = -323.2480 VDWAALS = -178.7327 EELEC = -166.1135 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16200 TIME(PS) = 16.200 TEMP(K) = 305.62 PRESS = 0.0 Etot = 1169.0305 EKtot = 579.3894 EPtot = 589.6411 BOND = 247.6936 ANGLE = 337.0484 DIHED = 505.9956 1-4 NB = 167.1478 1-4 EEL = -333.3615 VDWAALS = -172.6491 EELEC = -162.2338 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16300 TIME(PS) = 16.300 TEMP(K) = 299.53 PRESS = 0.0 Etot = 1171.4986 EKtot = 567.8445 EPtot = 603.6542 BOND = 229.3716 ANGLE = 369.3621 DIHED = 496.3579 1-4 NB = 160.6624 1-4 EEL = -361.5062 VDWAALS = -180.6698 EELEC = -109.9238 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16400 TIME(PS) = 16.400 TEMP(K) = 302.72 PRESS = 0.0 Etot = 1167.4358 EKtot = 573.8828 EPtot = 593.5530 BOND = 249.1315 ANGLE = 349.0423 DIHED = 497.1874 1-4 NB = 161.0131 1-4 EEL = -353.9955 VDWAALS = -169.3595 EELEC = -139.4664 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 16.500 TEMP(K) = 303.48 PRESS = 0.0 Etot = 1168.3042 EKtot = 575.3350 EPtot = 592.9692 BOND = 227.5243 ANGLE = 360.4834 DIHED = 503.8405 1-4 NB = 165.0911 1-4 EEL = -324.9332 VDWAALS = -168.0184 EELEC = -171.0184 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16600 TIME(PS) = 16.600 TEMP(K) = 317.49 PRESS = 0.0 Etot = 1172.8566 EKtot = 601.8912 EPtot = 570.9654 BOND = 238.1831 ANGLE = 350.7194 DIHED = 495.1468 1-4 NB = 156.7411 1-4 EEL = -334.8129 VDWAALS = -172.7932 EELEC = -162.2187 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16700 TIME(PS) = 16.700 TEMP(K) = 310.28 PRESS = 0.0 Etot = 1173.7407 EKtot = 588.2214 EPtot = 585.5193 BOND = 212.8985 ANGLE = 371.3922 DIHED = 499.8310 1-4 NB = 164.4153 1-4 EEL = -304.9535 VDWAALS = -172.9180 EELEC = -185.1463 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16800 TIME(PS) = 16.800 TEMP(K) = 308.12 PRESS = 0.0 Etot = 1156.3003 EKtot = 584.1281 EPtot = 572.1722 BOND = 222.4095 ANGLE = 346.4176 DIHED = 516.0473 1-4 NB = 157.7369 1-4 EEL = -315.0386 VDWAALS = -171.7013 EELEC = -183.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16900 TIME(PS) = 16.900 TEMP(K) = 304.33 PRESS = 0.0 Etot = 1163.2187 EKtot = 576.9464 EPtot = 586.2722 BOND = 225.2403 ANGLE = 367.8881 DIHED = 499.1729 1-4 NB = 168.5531 1-4 EEL = -333.1763 VDWAALS = -170.7461 EELEC = -170.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 2.4501 KE Rot = 1.2706 C.O.M. Vel = 0.028502 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 17000 TIME(PS) = 17.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = 1169.1879 EKtot = 576.6544 EPtot = 592.5334 BOND = 245.8087 ANGLE = 338.9914 DIHED = 501.7835 1-4 NB = 167.1972 1-4 EEL = -319.9751 VDWAALS = -169.8803 EELEC = -171.3920 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17100 TIME(PS) = 17.100 TEMP(K) = 304.33 PRESS = 0.0 Etot = 1170.6495 EKtot = 576.9413 EPtot = 593.7082 BOND = 220.8849 ANGLE = 355.7363 DIHED = 509.2732 1-4 NB = 163.1502 1-4 EEL = -319.5761 VDWAALS = -169.9645 EELEC = -165.7958 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17200 TIME(PS) = 17.200 TEMP(K) = 294.90 PRESS = 0.0 Etot = 1163.9969 EKtot = 559.0595 EPtot = 604.9375 BOND = 258.0319 ANGLE = 346.7278 DIHED = 505.5578 1-4 NB = 157.9614 1-4 EEL = -324.6475 VDWAALS = -177.4302 EELEC = -161.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17300 TIME(PS) = 17.300 TEMP(K) = 298.12 PRESS = 0.0 Etot = 1153.6708 EKtot = 565.1684 EPtot = 588.5023 BOND = 235.4254 ANGLE = 374.1896 DIHED = 516.7995 1-4 NB = 165.2961 1-4 EEL = -355.4852 VDWAALS = -174.5864 EELEC = -173.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17400 TIME(PS) = 17.400 TEMP(K) = 292.41 PRESS = 0.0 Etot = 1133.4598 EKtot = 554.3414 EPtot = 579.1184 BOND = 237.7281 ANGLE = 361.6461 DIHED = 492.7700 1-4 NB = 157.4300 1-4 EEL = -327.3100 VDWAALS = -169.8041 EELEC = -173.3417 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 17.500 TEMP(K) = 301.05 PRESS = 0.0 Etot = 1128.9231 EKtot = 570.7277 EPtot = 558.1954 BOND = 218.7457 ANGLE = 337.7734 DIHED = 507.6671 1-4 NB = 169.7928 1-4 EEL = -305.8855 VDWAALS = -174.5860 EELEC = -195.3120 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17600 TIME(PS) = 17.600 TEMP(K) = 292.72 PRESS = 0.0 Etot = 1118.3525 EKtot = 554.9289 EPtot = 563.4236 BOND = 223.1370 ANGLE = 353.5252 DIHED = 505.6043 1-4 NB = 163.0799 1-4 EEL = -312.6637 VDWAALS = -177.4176 EELEC = -191.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17700 TIME(PS) = 17.700 TEMP(K) = 300.45 PRESS = 0.0 Etot = 1106.6886 EKtot = 569.5864 EPtot = 537.1023 BOND = 228.5069 ANGLE = 332.7987 DIHED = 484.5925 1-4 NB = 159.9241 1-4 EEL = -307.4652 VDWAALS = -168.0394 EELEC = -193.2154 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17800 TIME(PS) = 17.800 TEMP(K) = 299.38 PRESS = 0.0 Etot = 1111.8482 EKtot = 567.5571 EPtot = 544.2911 BOND = 216.3698 ANGLE = 359.3711 DIHED = 488.6670 1-4 NB = 165.8609 1-4 EEL = -338.5677 VDWAALS = -172.2897 EELEC = -175.1203 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17900 TIME(PS) = 17.900 TEMP(K) = 291.36 PRESS = 0.0 Etot = 1108.4087 EKtot = 552.3518 EPtot = 556.0569 BOND = 248.4155 ANGLE = 342.7502 DIHED = 488.8923 1-4 NB = 156.1776 1-4 EEL = -346.5384 VDWAALS = -182.0625 EELEC = -151.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.7950 KE Rot = 1.7576 C.O.M. Vel = 0.016236 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 18000 TIME(PS) = 18.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = 1121.3612 EKtot = 572.9072 EPtot = 548.4540 BOND = 247.1848 ANGLE = 333.3786 DIHED = 495.0852 1-4 NB = 159.2378 1-4 EEL = -335.2015 VDWAALS = -170.9231 EELEC = -180.3079 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18100 TIME(PS) = 18.100 TEMP(K) = 298.08 PRESS = 0.0 Etot = 1128.3677 EKtot = 565.0872 EPtot = 563.2805 BOND = 231.4303 ANGLE = 381.2420 DIHED = 493.3608 1-4 NB = 161.8121 1-4 EEL = -359.1255 VDWAALS = -167.1008 EELEC = -178.3384 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18200 TIME(PS) = 18.200 TEMP(K) = 294.22 PRESS = 0.0 Etot = 1128.4155 EKtot = 557.7805 EPtot = 570.6350 BOND = 237.8298 ANGLE = 359.8371 DIHED = 505.4401 1-4 NB = 162.5044 1-4 EEL = -330.5114 VDWAALS = -176.1285 EELEC = -188.3365 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18300 TIME(PS) = 18.300 TEMP(K) = 318.67 PRESS = 0.0 Etot = 1115.8542 EKtot = 604.1305 EPtot = 511.7238 BOND = 225.8390 ANGLE = 335.3514 DIHED = 488.3604 1-4 NB = 160.6225 1-4 EEL = -335.2332 VDWAALS = -174.8255 EELEC = -188.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18400 TIME(PS) = 18.400 TEMP(K) = 296.26 PRESS = 0.0 Etot = 1105.9686 EKtot = 561.6348 EPtot = 544.3338 BOND = 234.0086 ANGLE = 333.0524 DIHED = 512.8263 1-4 NB = 165.6141 1-4 EEL = -339.8508 VDWAALS = -181.0348 EELEC = -180.2821 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 18.500 TEMP(K) = 292.02 PRESS = 0.0 Etot = 1113.9581 EKtot = 553.6068 EPtot = 560.3513 BOND = 231.3001 ANGLE = 354.0667 DIHED = 515.2170 1-4 NB = 163.6772 1-4 EEL = -317.5457 VDWAALS = -174.3934 EELEC = -211.9707 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18600 TIME(PS) = 18.600 TEMP(K) = 298.52 PRESS = 0.0 Etot = 1125.8704 EKtot = 565.9207 EPtot = 559.9497 BOND = 265.7412 ANGLE = 352.3193 DIHED = 495.8098 1-4 NB = 159.1681 1-4 EEL = -321.7630 VDWAALS = -176.7903 EELEC = -214.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18700 TIME(PS) = 18.700 TEMP(K) = 299.04 PRESS = 0.0 Etot = 1120.6480 EKtot = 566.9113 EPtot = 553.7368 BOND = 233.6601 ANGLE = 346.9710 DIHED = 498.6357 1-4 NB = 164.2889 1-4 EEL = -299.2944 VDWAALS = -181.1674 EELEC = -209.3572 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18800 TIME(PS) = 18.800 TEMP(K) = 302.55 PRESS = 0.0 Etot = 1107.4597 EKtot = 573.5636 EPtot = 533.8961 BOND = 239.9577 ANGLE = 364.4196 DIHED = 489.4992 1-4 NB = 162.9689 1-4 EEL = -355.7175 VDWAALS = -178.2444 EELEC = -188.9873 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18900 TIME(PS) = 18.900 TEMP(K) = 300.81 PRESS = 0.0 Etot = 1104.3782 EKtot = 570.2754 EPtot = 534.1028 BOND = 235.9409 ANGLE = 337.2798 DIHED = 498.4432 1-4 NB = 161.4435 1-4 EEL = -312.2685 VDWAALS = -177.0648 EELEC = -209.6713 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.6484 KE Rot = 0.9115 C.O.M. Vel = 0.014662 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 19000 TIME(PS) = 19.000 TEMP(K) = 305.40 PRESS = 0.0 Etot = 1109.9411 EKtot = 578.9683 EPtot = 530.9727 BOND = 226.3238 ANGLE = 356.0251 DIHED = 499.3740 1-4 NB = 163.7455 1-4 EEL = -341.2285 VDWAALS = -181.0988 EELEC = -192.1683 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19100 TIME(PS) = 19.100 TEMP(K) = 309.09 PRESS = 0.0 Etot = 1113.7203 EKtot = 585.9637 EPtot = 527.7566 BOND = 243.5307 ANGLE = 340.1675 DIHED = 492.5237 1-4 NB = 162.4391 1-4 EEL = -331.8022 VDWAALS = -181.3632 EELEC = -197.7390 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19200 TIME(PS) = 19.200 TEMP(K) = 311.96 PRESS = 0.0 Etot = 1125.3597 EKtot = 591.4098 EPtot = 533.9499 BOND = 231.7883 ANGLE = 348.1921 DIHED = 496.3262 1-4 NB = 168.7874 1-4 EEL = -342.4541 VDWAALS = -178.3252 EELEC = -190.3647 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19300 TIME(PS) = 19.300 TEMP(K) = 297.35 PRESS = 0.0 Etot = 1118.1844 EKtot = 563.7087 EPtot = 554.4757 BOND = 248.2771 ANGLE = 370.1788 DIHED = 507.5530 1-4 NB = 159.0638 1-4 EEL = -359.0667 VDWAALS = -177.4531 EELEC = -194.0772 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19400 TIME(PS) = 19.400 TEMP(K) = 302.92 PRESS = 0.0 Etot = 1112.0937 EKtot = 574.2779 EPtot = 537.8158 BOND = 231.8955 ANGLE = 336.6638 DIHED = 513.1440 1-4 NB = 168.8633 1-4 EEL = -326.3771 VDWAALS = -178.7863 EELEC = -207.5874 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 19.500 TEMP(K) = 315.36 PRESS = 0.0 Etot = 1120.9351 EKtot = 597.8522 EPtot = 523.0829 BOND = 228.8296 ANGLE = 357.0498 DIHED = 486.1208 1-4 NB = 161.9229 1-4 EEL = -326.8103 VDWAALS = -178.6505 EELEC = -205.3794 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19600 TIME(PS) = 19.600 TEMP(K) = 312.58 PRESS = 0.0 Etot = 1131.7810 EKtot = 592.5825 EPtot = 539.1985 BOND = 238.5458 ANGLE = 340.2191 DIHED = 509.1958 1-4 NB = 159.6210 1-4 EEL = -327.7369 VDWAALS = -187.7436 EELEC = -192.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19700 TIME(PS) = 19.700 TEMP(K) = 303.07 PRESS = 0.0 Etot = 1122.5096 EKtot = 574.5507 EPtot = 547.9589 BOND = 212.0349 ANGLE = 371.3226 DIHED = 525.3324 1-4 NB = 168.8878 1-4 EEL = -322.8098 VDWAALS = -176.0743 EELEC = -230.7347 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19800 TIME(PS) = 19.800 TEMP(K) = 316.12 PRESS = 0.0 Etot = 1128.2827 EKtot = 599.3004 EPtot = 528.9822 BOND = 246.9752 ANGLE = 373.1194 DIHED = 489.5975 1-4 NB = 152.8207 1-4 EEL = -342.6843 VDWAALS = -177.0997 EELEC = -213.7465 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19900 TIME(PS) = 19.900 TEMP(K) = 312.80 PRESS = 0.0 Etot = 1132.8211 EKtot = 593.0024 EPtot = 539.8187 BOND = 244.2444 ANGLE = 355.4259 DIHED = 498.6108 1-4 NB = 161.2207 1-4 EEL = -317.9079 VDWAALS = -179.4409 EELEC = -222.3344 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.9576 KE Rot = 1.8529 C.O.M. Vel = 0.017818 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 20000 TIME(PS) = 20.000 TEMP(K) = 313.53 PRESS = 0.0 Etot = 1139.9914 EKtot = 594.3785 EPtot = 545.6129 BOND = 251.0264 ANGLE = 365.1018 DIHED = 503.6391 1-4 NB = 162.4075 1-4 EEL = -347.0059 VDWAALS = -185.1848 EELEC = -204.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20100 TIME(PS) = 20.100 TEMP(K) = 311.76 PRESS = 0.0 Etot = 1146.5600 EKtot = 591.0309 EPtot = 555.5291 BOND = 244.1591 ANGLE = 353.9062 DIHED = 501.3278 1-4 NB = 163.5551 1-4 EEL = -308.0211 VDWAALS = -182.7010 EELEC = -216.6971 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20200 TIME(PS) = 20.200 TEMP(K) = 311.62 PRESS = 0.0 Etot = 1143.4377 EKtot = 590.7582 EPtot = 552.6795 BOND = 229.4488 ANGLE = 367.6505 DIHED = 498.4538 1-4 NB = 169.7269 1-4 EEL = -317.5604 VDWAALS = -179.7507 EELEC = -215.2893 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20300 TIME(PS) = 20.300 TEMP(K) = 306.69 PRESS = 0.0 Etot = 1128.1076 EKtot = 581.4100 EPtot = 546.6976 BOND = 222.6029 ANGLE = 378.6710 DIHED = 512.2146 1-4 NB = 152.2615 1-4 EEL = -330.5385 VDWAALS = -176.0617 EELEC = -212.4522 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20400 TIME(PS) = 20.400 TEMP(K) = 315.43 PRESS = 0.0 Etot = 1123.5429 EKtot = 597.9819 EPtot = 525.5610 BOND = 211.9371 ANGLE = 362.3945 DIHED = 506.8005 1-4 NB = 167.9121 1-4 EEL = -341.7392 VDWAALS = -169.2663 EELEC = -212.4777 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 20.500 TEMP(K) = 300.71 PRESS = 0.0 Etot = 1114.0470 EKtot = 570.0814 EPtot = 543.9657 BOND = 251.2460 ANGLE = 357.7682 DIHED = 497.3883 1-4 NB = 168.2226 1-4 EEL = -328.6676 VDWAALS = -181.1664 EELEC = -220.8254 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20600 TIME(PS) = 20.600 TEMP(K) = 312.55 PRESS = 0.0 Etot = 1113.6976 EKtot = 592.5228 EPtot = 521.1748 BOND = 243.4384 ANGLE = 337.8830 DIHED = 510.4678 1-4 NB = 157.1151 1-4 EEL = -326.8528 VDWAALS = -179.2343 EELEC = -221.6424 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20700 TIME(PS) = 20.700 TEMP(K) = 323.02 PRESS = 0.0 Etot = 1132.3132 EKtot = 612.3835 EPtot = 519.9297 BOND = 225.8332 ANGLE = 363.0444 DIHED = 503.5221 1-4 NB = 157.5057 1-4 EEL = -344.5472 VDWAALS = -173.5466 EELEC = -211.8819 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20800 TIME(PS) = 20.800 TEMP(K) = 320.63 PRESS = 0.0 Etot = 1128.7131 EKtot = 607.8354 EPtot = 520.8777 BOND = 226.8384 ANGLE = 374.4494 DIHED = 505.7747 1-4 NB = 154.9855 1-4 EEL = -327.2389 VDWAALS = -183.7223 EELEC = -230.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20900 TIME(PS) = 20.900 TEMP(K) = 322.23 PRESS = 0.0 Etot = 1141.7867 EKtot = 610.8750 EPtot = 530.9117 BOND = 217.4958 ANGLE = 370.7248 DIHED = 514.8495 1-4 NB = 165.7117 1-4 EEL = -324.6150 VDWAALS = -183.1549 EELEC = -230.1002 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 2.4384 KE Rot = 2.2019 C.O.M. Vel = 0.028434 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 21000 TIME(PS) = 21.000 TEMP(K) = 306.92 PRESS = 0.0 Etot = 1133.6144 EKtot = 581.8601 EPtot = 551.7543 BOND = 243.2793 ANGLE = 366.5603 DIHED = 514.7744 1-4 NB = 162.0545 1-4 EEL = -325.1985 VDWAALS = -187.6098 EELEC = -222.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21100 TIME(PS) = 21.100 TEMP(K) = 307.29 PRESS = 0.0 Etot = 1132.6945 EKtot = 582.5553 EPtot = 550.1392 BOND = 242.5175 ANGLE = 365.2117 DIHED = 506.6169 1-4 NB = 161.8697 1-4 EEL = -330.6746 VDWAALS = -188.2075 EELEC = -207.1947 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21200 TIME(PS) = 21.200 TEMP(K) = 297.05 PRESS = 0.0 Etot = 1101.8487 EKtot = 563.1394 EPtot = 538.7094 BOND = 235.2297 ANGLE = 353.3245 DIHED = 522.6660 1-4 NB = 160.1779 1-4 EEL = -337.6227 VDWAALS = -179.3572 EELEC = -215.7089 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21300 TIME(PS) = 21.300 TEMP(K) = 313.77 PRESS = 0.0 Etot = 1102.3627 EKtot = 594.8397 EPtot = 507.5230 BOND = 228.3613 ANGLE = 342.6705 DIHED = 523.2491 1-4 NB = 159.4520 1-4 EEL = -334.4862 VDWAALS = -178.0249 EELEC = -233.6988 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21400 TIME(PS) = 21.400 TEMP(K) = 305.03 PRESS = 0.0 Etot = 1107.8632 EKtot = 578.2646 EPtot = 529.5986 BOND = 227.2086 ANGLE = 362.3011 DIHED = 519.7634 1-4 NB = 164.6691 1-4 EEL = -332.2116 VDWAALS = -188.2103 EELEC = -223.9217 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 21.500 TEMP(K) = 308.65 PRESS = 0.0 Etot = 1100.6409 EKtot = 585.1396 EPtot = 515.5013 BOND = 230.6272 ANGLE = 334.5176 DIHED = 497.5426 1-4 NB = 165.7503 1-4 EEL = -315.5677 VDWAALS = -176.8439 EELEC = -220.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21600 TIME(PS) = 21.600 TEMP(K) = 295.94 PRESS = 0.0 Etot = 1100.8780 EKtot = 561.0429 EPtot = 539.8350 BOND = 234.6543 ANGLE = 357.0484 DIHED = 512.1236 1-4 NB = 160.8120 1-4 EEL = -308.5280 VDWAALS = -173.4435 EELEC = -242.8319 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21700 TIME(PS) = 21.700 TEMP(K) = 296.33 PRESS = 0.0 Etot = 1105.0337 EKtot = 561.7734 EPtot = 543.2603 BOND = 241.7202 ANGLE = 385.9869 DIHED = 490.0841 1-4 NB = 164.5331 1-4 EEL = -327.5457 VDWAALS = -178.2506 EELEC = -233.2677 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21800 TIME(PS) = 21.800 TEMP(K) = 305.85 PRESS = 0.0 Etot = 1083.7488 EKtot = 579.8310 EPtot = 503.9178 BOND = 241.9296 ANGLE = 340.5658 DIHED = 486.9867 1-4 NB = 166.4614 1-4 EEL = -317.1764 VDWAALS = -185.9087 EELEC = -228.9407 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21900 TIME(PS) = 21.900 TEMP(K) = 294.60 PRESS = 0.0 Etot = 1091.6841 EKtot = 558.4902 EPtot = 533.1939 BOND = 237.6185 ANGLE = 359.3684 DIHED = 497.2085 1-4 NB = 167.5218 1-4 EEL = -298.6549 VDWAALS = -189.0499 EELEC = -240.8185 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.8033 KE Rot = 0.9456 C.O.M. Vel = 0.016320 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 22000 TIME(PS) = 22.000 TEMP(K) = 299.43 PRESS = 0.0 Etot = 1087.0403 EKtot = 567.6519 EPtot = 519.3884 BOND = 238.0449 ANGLE = 346.2753 DIHED = 497.3656 1-4 NB = 168.3245 1-4 EEL = -313.3041 VDWAALS = -179.3150 EELEC = -238.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22100 TIME(PS) = 22.100 TEMP(K) = 304.12 PRESS = 0.0 Etot = 1067.5899 EKtot = 576.5424 EPtot = 491.0475 BOND = 216.7564 ANGLE = 360.6528 DIHED = 492.6435 1-4 NB = 158.3718 1-4 EEL = -320.4030 VDWAALS = -187.9524 EELEC = -229.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22200 TIME(PS) = 22.200 TEMP(K) = 300.02 PRESS = 0.0 Etot = 1079.8743 EKtot = 568.7770 EPtot = 511.0974 BOND = 228.8901 ANGLE = 367.4804 DIHED = 489.7980 1-4 NB = 169.4316 1-4 EEL = -327.0823 VDWAALS = -181.9584 EELEC = -235.4619 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22300 TIME(PS) = 22.300 TEMP(K) = 299.32 PRESS = 0.0 Etot = 1080.9353 EKtot = 567.4500 EPtot = 513.4853 BOND = 240.0609 ANGLE = 355.6773 DIHED = 501.8968 1-4 NB = 164.2892 1-4 EEL = -327.3235 VDWAALS = -170.2033 EELEC = -250.9120 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22400 TIME(PS) = 22.400 TEMP(K) = 302.82 PRESS = 0.0 Etot = 1073.5075 EKtot = 574.0769 EPtot = 499.4306 BOND = 222.4570 ANGLE = 349.4630 DIHED = 504.2838 1-4 NB = 155.3592 1-4 EEL = -316.6408 VDWAALS = -179.3999 EELEC = -236.0917 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 22.500 TEMP(K) = 296.27 PRESS = 0.0 Etot = 1053.4488 EKtot = 561.6583 EPtot = 491.7905 BOND = 218.1869 ANGLE = 371.7826 DIHED = 491.0629 1-4 NB = 161.1837 1-4 EEL = -331.6733 VDWAALS = -174.1317 EELEC = -244.6206 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22600 TIME(PS) = 22.600 TEMP(K) = 286.92 PRESS = 0.0 Etot = 1047.9517 EKtot = 543.9347 EPtot = 504.0169 BOND = 248.3672 ANGLE = 339.7909 DIHED = 482.9457 1-4 NB = 159.4068 1-4 EEL = -320.0634 VDWAALS = -177.4226 EELEC = -229.0077 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22700 TIME(PS) = 22.700 TEMP(K) = 294.25 PRESS = 0.0 Etot = 1062.0666 EKtot = 557.8302 EPtot = 504.2364 BOND = 229.1428 ANGLE = 358.8748 DIHED = 490.0059 1-4 NB = 164.2374 1-4 EEL = -332.2499 VDWAALS = -171.7476 EELEC = -234.0270 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22800 TIME(PS) = 22.800 TEMP(K) = 303.41 PRESS = 0.0 Etot = 1062.9162 EKtot = 575.1930 EPtot = 487.7232 BOND = 220.5763 ANGLE = 326.3493 DIHED = 498.5312 1-4 NB = 165.2477 1-4 EEL = -310.0219 VDWAALS = -165.8853 EELEC = -247.0741 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22900 TIME(PS) = 22.900 TEMP(K) = 294.16 PRESS = 0.0 Etot = 1057.3124 EKtot = 557.6658 EPtot = 499.6466 BOND = 243.2678 ANGLE = 338.0819 DIHED = 496.7783 1-4 NB = 160.7461 1-4 EEL = -320.4557 VDWAALS = -183.8168 EELEC = -234.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ Frac coord min, max: -5.132892457340335E-005 0.962793346753183 The system has extended beyond the extent of the virtual box. Restarting sander will recalculate a new virtual box with 30 Angstroms extra on each side, if there is a restart file for this configuration. SANDER BOMB in subroutine Routine: map_coords (ew_force.f) Atom out of bounds. If a restart has been written, restarting should resolve the error