------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/23/2004 at 20:00:35 [-O]verwriting output File Assignments: | MDIN: polyAT_gb_md1_12Acut.in | MDOUT: polyAT_gb_md1_12Acut.out |INPCRD: polyAT_gb_init_min.rst | PARM: polyAT_vac.prmtop |RESTRT: polyAT_gb_md1_12Acut.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: polyAT_gb_md1_12Acut.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 10-mer DNA MD in-vacuo, 12A cut off &cntrl imin = 0, ntb = 0, igb = 1, ntpr = 100, ntwx = 100, ntt = 3, gamma_ln = 1.0, tempi = 300.0, temp0 = 300.0, nstlim = 100000, dt = 0.001, cut = 12 &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | 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 16185 | Hollerith 3850 | Integer 53552 | Max Pairs 1 | Max Rstack 1 | Max Istack 1 | Total 350 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 = 1, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 12.00000, 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 = 25.00000 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 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 298.54 PRESS = 0.0 Etot = -2755.2999 EKtot = 565.9592 EPtot = -3321.2591 BOND = 19.8606 ANGLE = 94.8508 DIHED = 384.7276 1-4 NB = 146.3847 1-4 EEL = -355.4854 VDWAALS = -358.2907 EELEC = -2579.0356 EGB = -674.2712 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 167.52 PRESS = 0.0 Etot = -2689.2428 EKtot = 317.5783 EPtot = -3006.8211 BOND = 127.8825 ANGLE = 229.8448 DIHED = 419.1698 1-4 NB = 157.0207 1-4 EEL = -357.6804 VDWAALS = -352.7044 EELEC = -1836.7353 EGB = -1393.6188 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 180.83 PRESS = 0.0 Etot = -2648.0396 EKtot = 342.8129 EPtot = -2990.8525 BOND = 143.0853 ANGLE = 208.9101 DIHED = 448.8821 1-4 NB = 149.5885 1-4 EEL = -346.1690 VDWAALS = -347.7389 EELEC = -1500.3405 EGB = -1747.0700 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 196.79 PRESS = 0.0 Etot = -2596.5269 EKtot = 373.0720 EPtot = -2969.5989 BOND = 152.8865 ANGLE = 221.7140 DIHED = 448.1167 1-4 NB = 145.6403 1-4 EEL = -342.9260 VDWAALS = -349.1764 EELEC = -1355.4219 EGB = -1890.4320 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 205.07 PRESS = 0.0 Etot = -2553.6757 EKtot = 388.7634 EPtot = -2942.4391 BOND = 161.0417 ANGLE = 242.3796 DIHED = 437.2056 1-4 NB = 150.5266 1-4 EEL = -344.5577 VDWAALS = -344.7482 EELEC = -1399.9922 EGB = -1844.2945 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 210.47 PRESS = 0.0 Etot = -2504.6713 EKtot = 399.0022 EPtot = -2903.6736 BOND = 169.7848 ANGLE = 254.8427 DIHED = 440.9865 1-4 NB = 158.8351 1-4 EEL = -343.5356 VDWAALS = -346.9651 EELEC = -1701.7744 EGB = -1535.8476 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 213.29 PRESS = 0.0 Etot = -2475.0316 EKtot = 404.3536 EPtot = -2879.3851 BOND = 183.4005 ANGLE = 289.6443 DIHED = 433.2387 1-4 NB = 145.3430 1-4 EEL = -354.6733 VDWAALS = -344.7867 EELEC = -1560.5981 EGB = -1670.9535 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 234.99 PRESS = 0.0 Etot = -2441.9274 EKtot = 445.4842 EPtot = -2887.4116 BOND = 186.1509 ANGLE = 276.2474 DIHED = 440.3653 1-4 NB = 150.5519 1-4 EEL = -344.9563 VDWAALS = -350.1999 EELEC = -1365.9321 EGB = -1879.6387 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 242.47 PRESS = 0.0 Etot = -2408.9193 EKtot = 459.6767 EPtot = -2868.5959 BOND = 183.4541 ANGLE = 272.5601 DIHED = 437.1862 1-4 NB = 158.7503 1-4 EEL = -347.4631 VDWAALS = -347.4890 EELEC = -752.5360 EGB = -2473.0585 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 0.900 TEMP(K) = 237.45 PRESS = 0.0 Etot = -2385.0182 EKtot = 450.1556 EPtot = -2835.1738 BOND = 201.0849 ANGLE = 281.8965 DIHED = 455.2025 1-4 NB = 156.1664 1-4 EEL = -349.3597 VDWAALS = -343.6366 EELEC = -1435.1536 EGB = -1801.3741 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.7615 KE Rot = 0.8569 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) = 248.13 PRESS = 0.0 Etot = -2362.4791 EKtot = 470.4017 EPtot = -2832.8808 BOND = 192.5805 ANGLE = 299.8107 DIHED = 451.6187 1-4 NB = 151.8287 1-4 EEL = -346.9609 VDWAALS = -349.5086 EELEC = -977.9718 EGB = -2254.2780 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 1.100 TEMP(K) = 259.96 PRESS = 0.0 Etot = -2348.7726 EKtot = 492.8181 EPtot = -2841.5907 BOND = 175.7013 ANGLE = 286.2097 DIHED = 458.3617 1-4 NB = 164.0163 1-4 EEL = -341.0762 VDWAALS = -349.2447 EELEC = -1248.6544 EGB = -1986.9042 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 267.54 PRESS = 0.0 Etot = -2322.7301 EKtot = 507.2045 EPtot = -2829.9346 BOND = 212.5747 ANGLE = 277.7972 DIHED = 449.9522 1-4 NB = 151.1829 1-4 EEL = -340.7407 VDWAALS = -347.4658 EELEC = -670.9227 EGB = -2562.3123 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 1.300 TEMP(K) = 255.21 PRESS = 0.0 Etot = -2324.5424 EKtot = 483.8219 EPtot = -2808.3643 BOND = 211.3001 ANGLE = 292.6211 DIHED = 457.3324 1-4 NB = 153.5545 1-4 EEL = -350.8492 VDWAALS = -337.5151 EELEC = -900.4108 EGB = -2334.3973 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 257.32 PRESS = 0.0 Etot = -2301.5511 EKtot = 487.8241 EPtot = -2789.3752 BOND = 215.9593 ANGLE = 322.4149 DIHED = 452.7352 1-4 NB = 153.5768 1-4 EEL = -360.3476 VDWAALS = -338.4944 EELEC = -964.4622 EGB = -2270.7572 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 1.500 TEMP(K) = 272.49 PRESS = 0.0 Etot = -2282.0721 EKtot = 516.5779 EPtot = -2798.6500 BOND = 223.9699 ANGLE = 298.8224 DIHED = 452.5672 1-4 NB = 150.2111 1-4 EEL = -353.1429 VDWAALS = -339.7012 EELEC = -824.4919 EGB = -2406.8847 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 275.48 PRESS = 0.0 Etot = -2292.7382 EKtot = 522.2455 EPtot = -2814.9837 BOND = 205.3444 ANGLE = 292.3326 DIHED = 448.7693 1-4 NB = 154.6379 1-4 EEL = -342.5092 VDWAALS = -337.3981 EELEC = -739.9441 EGB = -2496.2164 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 1.700 TEMP(K) = 276.45 PRESS = 0.0 Etot = -2278.7664 EKtot = 524.0866 EPtot = -2802.8530 BOND = 211.9072 ANGLE = 306.6311 DIHED = 453.8775 1-4 NB = 149.3558 1-4 EEL = -341.0899 VDWAALS = -333.8610 EELEC = -944.3116 EGB = -2305.3623 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) = 264.39 PRESS = 0.0 Etot = -2288.0242 EKtot = 501.2231 EPtot = -2789.2473 BOND = 224.0279 ANGLE = 292.0240 DIHED = 460.9430 1-4 NB = 156.9400 1-4 EEL = -346.0194 VDWAALS = -340.2252 EELEC = -1043.8059 EGB = -2193.1317 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 1.900 TEMP(K) = 286.28 PRESS = 0.0 Etot = -2264.4151 EKtot = 542.7336 EPtot = -2807.1487 BOND = 198.1670 ANGLE = 317.1365 DIHED = 449.9175 1-4 NB = 155.9272 1-4 EEL = -352.3285 VDWAALS = -332.1749 EELEC = -1068.5127 EGB = -2175.2808 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.6562 KE Rot = 0.5026 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) = 276.91 PRESS = 0.0 Etot = -2248.2851 EKtot = 524.9638 EPtot = -2773.2488 BOND = 230.1309 ANGLE = 325.9267 DIHED = 446.5292 1-4 NB = 154.7856 1-4 EEL = -346.4432 VDWAALS = -339.7667 EELEC = -1197.2719 EGB = -2047.1394 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 2.100 TEMP(K) = 276.95 PRESS = 0.0 Etot = -2259.9261 EKtot = 525.0429 EPtot = -2784.9690 BOND = 223.1942 ANGLE = 322.1277 DIHED = 440.9027 1-4 NB = 155.3407 1-4 EEL = -350.2545 VDWAALS = -344.3737 EELEC = -1061.2576 EGB = -2170.6485 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) = 294.08 PRESS = 0.0 Etot = -2254.3810 EKtot = 557.5098 EPtot = -2811.8907 BOND = 207.4382 ANGLE = 302.6732 DIHED = 440.6299 1-4 NB = 160.8534 1-4 EEL = -365.9072 VDWAALS = -335.7294 EELEC = -958.4008 EGB = -2263.4481 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 2.300 TEMP(K) = 283.69 PRESS = 0.0 Etot = -2246.6369 EKtot = 537.8181 EPtot = -2784.4550 BOND = 222.6928 ANGLE = 316.6528 DIHED = 444.7594 1-4 NB = 152.8464 1-4 EEL = -340.1487 VDWAALS = -335.0721 EELEC = -1067.4532 EGB = -2178.7324 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) = 282.28 PRESS = 0.0 Etot = -2248.8836 EKtot = 535.1322 EPtot = -2784.0158 BOND = 222.6936 ANGLE = 298.7059 DIHED = 455.0483 1-4 NB = 161.2010 1-4 EEL = -332.6727 VDWAALS = -325.3337 EELEC = -1234.1577 EGB = -2029.5006 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 2.500 TEMP(K) = 286.73 PRESS = 0.0 Etot = -2227.7959 EKtot = 543.5800 EPtot = -2771.3759 BOND = 227.0407 ANGLE = 311.3042 DIHED = 462.6140 1-4 NB = 156.7441 1-4 EEL = -359.7500 VDWAALS = -337.3584 EELEC = -1015.0205 EGB = -2216.9500 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) = 288.36 PRESS = 0.0 Etot = -2203.8918 EKtot = 546.6710 EPtot = -2750.5628 BOND = 235.3691 ANGLE = 330.8479 DIHED = 451.6146 1-4 NB = 157.0266 1-4 EEL = -361.4873 VDWAALS = -329.2710 EELEC = -897.7290 EGB = -2336.9338 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 2.700 TEMP(K) = 295.82 PRESS = 0.0 Etot = -2199.6097 EKtot = 560.8066 EPtot = -2760.4163 BOND = 226.1518 ANGLE = 324.4905 DIHED = 450.7926 1-4 NB = 156.4164 1-4 EEL = -362.4789 VDWAALS = -330.2565 EELEC = -945.2148 EGB = -2280.3175 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) = 308.06 PRESS = 0.0 Etot = -2187.1753 EKtot = 584.0105 EPtot = -2771.1858 BOND = 215.2611 ANGLE = 337.5545 DIHED = 446.9653 1-4 NB = 154.8678 1-4 EEL = -349.1923 VDWAALS = -330.5395 EELEC = -1251.1622 EGB = -1994.9404 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 2.900 TEMP(K) = 308.02 PRESS = 0.0 Etot = -2186.5802 EKtot = 583.9353 EPtot = -2770.5155 BOND = 237.2183 ANGLE = 322.0008 DIHED = 447.6463 1-4 NB = 158.8856 1-4 EEL = -356.6851 VDWAALS = -328.7553 EELEC = -1476.8478 EGB = -1773.9784 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5141 KE Rot = 0.2648 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) = 299.65 PRESS = 0.0 Etot = -2167.2238 EKtot = 568.0729 EPtot = -2735.2967 BOND = 232.5128 ANGLE = 340.0741 DIHED = 445.6394 1-4 NB = 160.7056 1-4 EEL = -333.7227 VDWAALS = -338.3285 EELEC = -1349.1740 EGB = -1893.0032 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 3.100 TEMP(K) = 299.42 PRESS = 0.0 Etot = -2151.5755 EKtot = 567.6323 EPtot = -2719.2078 BOND = 238.2226 ANGLE = 364.8471 DIHED = 443.4908 1-4 NB = 153.3773 1-4 EEL = -340.6677 VDWAALS = -335.2692 EELEC = -756.1217 EGB = -2487.0869 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) = 309.61 PRESS = 0.0 Etot = -2181.4787 EKtot = 586.9464 EPtot = -2768.4251 BOND = 221.0574 ANGLE = 331.0963 DIHED = 441.3880 1-4 NB = 156.0661 1-4 EEL = -353.0840 VDWAALS = -328.3243 EELEC = -1158.0902 EGB = -2078.5345 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 3.300 TEMP(K) = 308.51 PRESS = 0.0 Etot = -2172.7064 EKtot = 584.8704 EPtot = -2757.5767 BOND = 218.3329 ANGLE = 344.7088 DIHED = 448.3096 1-4 NB = 156.3354 1-4 EEL = -373.0573 VDWAALS = -342.6260 EELEC = -973.5510 EGB = -2236.0292 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) = 303.70 PRESS = 0.0 Etot = -2158.9570 EKtot = 575.7417 EPtot = -2734.6988 BOND = 262.9822 ANGLE = 314.2783 DIHED = 445.9482 1-4 NB = 155.9165 1-4 EEL = -336.8332 VDWAALS = -339.6768 EELEC = -935.0051 EGB = -2302.3088 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 3.500 TEMP(K) = 295.48 PRESS = 0.0 Etot = -2177.0590 EKtot = 560.1725 EPtot = -2737.2315 BOND = 247.6846 ANGLE = 359.3512 DIHED = 430.1195 1-4 NB = 156.0899 1-4 EEL = -359.5786 VDWAALS = -334.2371 EELEC = -1080.1629 EGB = -2156.4980 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) = 296.62 PRESS = 0.0 Etot = -2182.5442 EKtot = 562.3172 EPtot = -2744.8615 BOND = 239.2440 ANGLE = 343.4973 DIHED = 428.8879 1-4 NB = 159.6757 1-4 EEL = -353.5774 VDWAALS = -343.6899 EELEC = -762.7321 EGB = -2456.1670 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 3.700 TEMP(K) = 303.59 PRESS = 0.0 Etot = -2183.9265 EKtot = 575.5463 EPtot = -2759.4728 BOND = 210.7041 ANGLE = 340.6405 DIHED = 431.5840 1-4 NB = 166.0711 1-4 EEL = -343.8530 VDWAALS = -339.1107 EELEC = -1189.9116 EGB = -2035.5971 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) = 295.73 PRESS = 0.0 Etot = -2182.9868 EKtot = 560.6360 EPtot = -2743.6228 BOND = 239.2569 ANGLE = 334.5681 DIHED = 441.4401 1-4 NB = 151.2257 1-4 EEL = -345.2868 VDWAALS = -337.6487 EELEC = -997.8804 EGB = -2229.2977 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 3.900 TEMP(K) = 289.54 PRESS = 0.0 Etot = -2189.5241 EKtot = 548.8999 EPtot = -2738.4240 BOND = 229.0843 ANGLE = 352.5711 DIHED = 455.9035 1-4 NB = 155.8425 1-4 EEL = -384.2028 VDWAALS = -345.0387 EELEC = -961.5766 EGB = -2241.0072 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2301 KE Rot = 0.0887 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) = 287.63 PRESS = 0.0 Etot = -2192.6198 EKtot = 545.2899 EPtot = -2737.9097 BOND = 224.8801 ANGLE = 348.2719 DIHED = 435.3776 1-4 NB = 163.2859 1-4 EEL = -349.6571 VDWAALS = -337.3370 EELEC = -976.5380 EGB = -2246.1931 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 4.100 TEMP(K) = 302.36 PRESS = 0.0 Etot = -2186.1124 EKtot = 573.2050 EPtot = -2759.3174 BOND = 219.8810 ANGLE = 355.7753 DIHED = 440.3403 1-4 NB = 145.0620 1-4 EEL = -352.3619 VDWAALS = -340.1787 EELEC = -735.1821 EGB = -2492.6533 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) = 299.57 PRESS = 0.0 Etot = -2178.4824 EKtot = 567.9196 EPtot = -2746.4020 BOND = 231.8393 ANGLE = 315.1157 DIHED = 442.8278 1-4 NB = 162.5890 1-4 EEL = -334.4945 VDWAALS = -333.7534 EELEC = -919.3314 EGB = -2311.1946 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 4.300 TEMP(K) = 303.82 PRESS = 0.0 Etot = -2171.2443 EKtot = 575.9789 EPtot = -2747.2232 BOND = 222.3211 ANGLE = 343.7327 DIHED = 433.4993 1-4 NB = 151.1031 1-4 EEL = -330.3822 VDWAALS = -334.8309 EELEC = -798.4107 EGB = -2434.2557 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) = 297.52 PRESS = 0.0 Etot = -2174.9489 EKtot = 564.0393 EPtot = -2738.9883 BOND = 242.1147 ANGLE = 325.2537 DIHED = 448.8402 1-4 NB = 162.1860 1-4 EEL = -380.6393 VDWAALS = -328.5269 EELEC = -774.9052 EGB = -2433.3114 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 4.500 TEMP(K) = 312.51 PRESS = 0.0 Etot = -2194.7829 EKtot = 592.4418 EPtot = -2787.2247 BOND = 205.5065 ANGLE = 320.5851 DIHED = 435.9825 1-4 NB = 158.0318 1-4 EEL = -348.0203 VDWAALS = -327.1120 EELEC = -792.1186 EGB = -2440.0796 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 4.600 TEMP(K) = 304.27 PRESS = 0.0 Etot = -2189.3730 EKtot = 576.8218 EPtot = -2766.1948 BOND = 221.5411 ANGLE = 340.1411 DIHED = 425.9064 1-4 NB = 146.7829 1-4 EEL = -339.7625 VDWAALS = -328.1474 EELEC = -1185.4300 EGB = -2047.2264 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 4.700 TEMP(K) = 298.73 PRESS = 0.0 Etot = -2191.2505 EKtot = 566.3243 EPtot = -2757.5749 BOND = 220.9937 ANGLE = 339.5842 DIHED = 443.4859 1-4 NB = 161.7627 1-4 EEL = -365.6585 VDWAALS = -332.0569 EELEC = -1260.7998 EGB = -1964.8861 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 4.800 TEMP(K) = 292.51 PRESS = 0.0 Etot = -2177.2929 EKtot = 554.5336 EPtot = -2731.8265 BOND = 232.7074 ANGLE = 341.4567 DIHED = 443.7081 1-4 NB = 163.8157 1-4 EEL = -365.6576 VDWAALS = -328.3921 EELEC = -1110.8787 EGB = -2108.5860 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 4.900 TEMP(K) = 298.99 PRESS = 0.0 Etot = -2181.6665 EKtot = 566.8268 EPtot = -2748.4933 BOND = 243.5919 ANGLE = 332.0149 DIHED = 433.5992 1-4 NB = 154.5796 1-4 EEL = -352.5940 VDWAALS = -322.8643 EELEC = -943.4852 EGB = -2293.3354 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4240 KE Rot = 0.5285 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) = 299.24 PRESS = 0.0 Etot = -2162.3582 EKtot = 567.3029 EPtot = -2729.6611 BOND = 233.2622 ANGLE = 348.2866 DIHED = 440.5401 1-4 NB = 150.9114 1-4 EEL = -354.4135 VDWAALS = -332.5704 EELEC = -676.3328 EGB = -2539.3447 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 5.100 TEMP(K) = 295.02 PRESS = 0.0 Etot = -2173.1708 EKtot = 559.2908 EPtot = -2732.4615 BOND = 228.6076 ANGLE = 332.7951 DIHED = 442.2264 1-4 NB = 158.3863 1-4 EEL = -328.3163 VDWAALS = -333.1552 EELEC = -1107.0582 EGB = -2125.9473 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 5.200 TEMP(K) = 304.09 PRESS = 0.0 Etot = -2173.0022 EKtot = 576.4935 EPtot = -2749.4956 BOND = 224.8881 ANGLE = 335.3574 DIHED = 437.7678 1-4 NB = 158.0256 1-4 EEL = -358.3376 VDWAALS = -326.6588 EELEC = -984.8379 EGB = -2235.7002 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 5.300 TEMP(K) = 305.63 PRESS = 0.0 Etot = -2168.8263 EKtot = 579.3985 EPtot = -2748.2248 BOND = 238.9549 ANGLE = 316.7538 DIHED = 445.8241 1-4 NB = 163.7416 1-4 EEL = -335.0955 VDWAALS = -331.6758 EELEC = -1384.2681 EGB = -1862.4599 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 5.400 TEMP(K) = 295.88 PRESS = 0.0 Etot = -2173.1909 EKtot = 560.9188 EPtot = -2734.1097 BOND = 241.9750 ANGLE = 342.2540 DIHED = 445.8885 1-4 NB = 152.7505 1-4 EEL = -380.9412 VDWAALS = -320.1540 EELEC = -955.4809 EGB = -2260.4016 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 5.500 TEMP(K) = 298.95 PRESS = 0.0 Etot = -2160.2679 EKtot = 566.7440 EPtot = -2727.0119 BOND = 240.1422 ANGLE = 358.6135 DIHED = 441.7022 1-4 NB = 156.0098 1-4 EEL = -374.3040 VDWAALS = -322.8284 EELEC = -1087.6367 EGB = -2138.7103 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 5.600 TEMP(K) = 307.78 PRESS = 0.0 Etot = -2159.9270 EKtot = 583.4786 EPtot = -2743.4056 BOND = 211.7205 ANGLE = 344.9431 DIHED = 448.2316 1-4 NB = 160.9301 1-4 EEL = -378.3480 VDWAALS = -320.5058 EELEC = -898.8565 EGB = -2311.5205 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 5.700 TEMP(K) = 314.23 PRESS = 0.0 Etot = -2154.4147 EKtot = 595.7073 EPtot = -2750.1220 BOND = 247.3176 ANGLE = 332.7870 DIHED = 430.9629 1-4 NB = 157.0310 1-4 EEL = -375.7591 VDWAALS = -321.7487 EELEC = -998.1213 EGB = -2222.5915 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 5.800 TEMP(K) = 305.75 PRESS = 0.0 Etot = -2158.8135 EKtot = 579.6364 EPtot = -2738.4499 BOND = 237.1788 ANGLE = 347.2229 DIHED = 440.5576 1-4 NB = 154.2120 1-4 EEL = -351.2212 VDWAALS = -324.8310 EELEC = -1383.9589 EGB = -1857.6101 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 5.900 TEMP(K) = 290.30 PRESS = 0.0 Etot = -2152.3660 EKtot = 550.3487 EPtot = -2702.7147 BOND = 229.3664 ANGLE = 382.9808 DIHED = 439.3883 1-4 NB = 154.6669 1-4 EEL = -342.2588 VDWAALS = -326.7868 EELEC = -1061.7379 EGB = -2178.3337 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.1160 KE Rot = 0.4694 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) = 305.29 PRESS = 0.0 Etot = -2171.0970 EKtot = 578.7608 EPtot = -2749.8578 BOND = 231.2846 ANGLE = 325.8772 DIHED = 448.0328 1-4 NB = 156.9385 1-4 EEL = -344.9987 VDWAALS = -315.8840 EELEC = -1196.1251 EGB = -2054.9831 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 6.100 TEMP(K) = 296.53 PRESS = 0.0 Etot = -2171.2286 EKtot = 562.1640 EPtot = -2733.3927 BOND = 217.8056 ANGLE = 344.4455 DIHED = 450.4500 1-4 NB = 156.0108 1-4 EEL = -354.7722 VDWAALS = -326.7971 EELEC = -1386.0155 EGB = -1834.5197 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 6.200 TEMP(K) = 309.90 PRESS = 0.0 Etot = -2150.7365 EKtot = 587.5053 EPtot = -2738.2418 BOND = 232.3087 ANGLE = 317.6168 DIHED = 459.0714 1-4 NB = 163.7926 1-4 EEL = -353.7937 VDWAALS = -324.0552 EELEC = -1514.3376 EGB = -1718.8448 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 6.300 TEMP(K) = 320.58 PRESS = 0.0 Etot = -2143.8171 EKtot = 607.7506 EPtot = -2751.5677 BOND = 231.6149 ANGLE = 335.8194 DIHED = 459.9911 1-4 NB = 143.5975 1-4 EEL = -363.4679 VDWAALS = -327.3841 EELEC = -1446.4312 EGB = -1785.3073 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 6.400 TEMP(K) = 297.00 PRESS = 0.0 Etot = -2133.0818 EKtot = 563.0383 EPtot = -2696.1201 BOND = 242.8538 ANGLE = 348.3910 DIHED = 453.3148 1-4 NB = 166.6462 1-4 EEL = -345.7698 VDWAALS = -324.3712 EELEC = -1477.3403 EGB = -1759.8446 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 6.500 TEMP(K) = 300.56 PRESS = 0.0 Etot = -2141.5419 EKtot = 569.7895 EPtot = -2711.3315 BOND = 244.2923 ANGLE = 349.9233 DIHED = 451.2752 1-4 NB = 147.7520 1-4 EEL = -355.4733 VDWAALS = -324.0009 EELEC = -1237.4132 EGB = -1987.6868 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 6.600 TEMP(K) = 316.93 PRESS = 0.0 Etot = -2142.0211 EKtot = 600.8275 EPtot = -2742.8486 BOND = 227.3605 ANGLE = 318.6270 DIHED = 455.9451 1-4 NB = 162.3068 1-4 EEL = -338.5923 VDWAALS = -328.3944 EELEC = -1127.9290 EGB = -2112.1723 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 6.700 TEMP(K) = 309.64 PRESS = 0.0 Etot = -2141.6024 EKtot = 587.0136 EPtot = -2728.6160 BOND = 246.0036 ANGLE = 326.2100 DIHED = 462.1106 1-4 NB = 153.7508 1-4 EEL = -365.5698 VDWAALS = -322.2898 EELEC = -1132.7059 EGB = -2096.1256 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 6.800 TEMP(K) = 319.39 PRESS = 0.0 Etot = -2132.3742 EKtot = 605.4979 EPtot = -2737.8721 BOND = 212.6156 ANGLE = 327.4757 DIHED = 463.1782 1-4 NB = 168.6325 1-4 EEL = -348.8322 VDWAALS = -324.7273 EELEC = -1162.6511 EGB = -2073.5635 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 6.900 TEMP(K) = 300.89 PRESS = 0.0 Etot = -2136.8590 EKtot = 570.4132 EPtot = -2707.2722 BOND = 240.2826 ANGLE = 355.5538 DIHED = 449.6945 1-4 NB = 159.6755 1-4 EEL = -363.6694 VDWAALS = -320.2912 EELEC = -1168.9872 EGB = -2059.5307 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.2078 KE Rot = 0.5948 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) = 310.11 PRESS = 0.0 Etot = -2148.9356 EKtot = 587.9062 EPtot = -2736.8417 BOND = 242.8724 ANGLE = 337.0130 DIHED = 446.9849 1-4 NB = 160.5703 1-4 EEL = -365.8608 VDWAALS = -321.6471 EELEC = -1251.3028 EGB = -1985.4716 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 7.100 TEMP(K) = 304.58 PRESS = 0.0 Etot = -2140.3229 EKtot = 577.4087 EPtot = -2717.7316 BOND = 229.3971 ANGLE = 364.2473 DIHED = 447.7797 1-4 NB = 159.7559 1-4 EEL = -388.8833 VDWAALS = -327.3012 EELEC = -819.8517 EGB = -2382.8753 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 7.200 TEMP(K) = 297.24 PRESS = 0.0 Etot = -2151.0626 EKtot = 563.5069 EPtot = -2714.5695 BOND = 245.8007 ANGLE = 355.3799 DIHED = 447.0001 1-4 NB = 155.4804 1-4 EEL = -368.2882 VDWAALS = -327.8148 EELEC = -1044.9605 EGB = -2177.1670 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 7.300 TEMP(K) = 311.90 PRESS = 0.0 Etot = -2159.8814 EKtot = 591.2981 EPtot = -2751.1795 BOND = 241.0238 ANGLE = 307.4276 DIHED = 453.8916 1-4 NB = 158.3005 1-4 EEL = -352.5239 VDWAALS = -322.4516 EELEC = -1064.2212 EGB = -2172.6263 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 7.400 TEMP(K) = 290.67 PRESS = 0.0 Etot = -2190.8582 EKtot = 551.0510 EPtot = -2741.9092 BOND = 217.8911 ANGLE = 355.8825 DIHED = 450.2954 1-4 NB = 150.8062 1-4 EEL = -355.5897 VDWAALS = -322.2712 EELEC = -1130.9915 EGB = -2107.9320 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 7.500 TEMP(K) = 289.90 PRESS = 0.0 Etot = -2183.5187 EKtot = 549.5793 EPtot = -2733.0980 BOND = 237.8446 ANGLE = 316.8985 DIHED = 452.8579 1-4 NB = 159.8896 1-4 EEL = -334.7455 VDWAALS = -323.4539 EELEC = -1491.4252 EGB = -1750.9639 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 7.600 TEMP(K) = 282.06 PRESS = 0.0 Etot = -2187.3194 EKtot = 534.7322 EPtot = -2722.0515 BOND = 233.3705 ANGLE = 349.7844 DIHED = 466.9310 1-4 NB = 154.3242 1-4 EEL = -371.4928 VDWAALS = -339.2981 EELEC = -1436.7863 EGB = -1778.8843 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 7.700 TEMP(K) = 312.83 PRESS = 0.0 Etot = -2174.0219 EKtot = 593.0491 EPtot = -2767.0709 BOND = 225.4646 ANGLE = 318.3474 DIHED = 445.2136 1-4 NB = 156.1663 1-4 EEL = -352.3570 VDWAALS = -329.9893 EELEC = -1410.2617 EGB = -1819.6549 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 7.800 TEMP(K) = 296.53 PRESS = 0.0 Etot = -2181.0369 EKtot = 562.1648 EPtot = -2743.2017 BOND = 220.3454 ANGLE = 352.7365 DIHED = 443.0042 1-4 NB = 153.4830 1-4 EEL = -361.0851 VDWAALS = -332.0895 EELEC = -1302.1949 EGB = -1917.4014 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 7.900 TEMP(K) = 298.53 PRESS = 0.0 Etot = -2170.3396 EKtot = 565.9566 EPtot = -2736.2962 BOND = 205.4431 ANGLE = 341.9660 DIHED = 462.7346 1-4 NB = 162.1769 1-4 EEL = -357.1696 VDWAALS = -324.8624 EELEC = -1292.8616 EGB = -1933.7232 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.0839 KE Rot = 0.8961 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) = 290.65 PRESS = 0.0 Etot = -2180.6301 EKtot = 551.0120 EPtot = -2731.6421 BOND = 238.7497 ANGLE = 343.5901 DIHED = 445.1773 1-4 NB = 146.2360 1-4 EEL = -360.5820 VDWAALS = -327.2272 EELEC = -1165.1290 EGB = -2052.4571 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 8.100 TEMP(K) = 297.17 PRESS = 0.0 Etot = -2160.4170 EKtot = 563.3675 EPtot = -2723.7845 BOND = 226.2531 ANGLE = 344.7973 DIHED = 453.2336 1-4 NB = 153.3779 1-4 EEL = -347.5074 VDWAALS = -332.6216 EELEC = -1284.7742 EGB = -1936.5431 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 8.200 TEMP(K) = 312.34 PRESS = 0.0 Etot = -2165.5682 EKtot = 592.1358 EPtot = -2757.7040 BOND = 213.7474 ANGLE = 314.4919 DIHED = 453.2498 1-4 NB = 159.1732 1-4 EEL = -327.1990 VDWAALS = -334.9924 EELEC = -1237.0261 EGB = -1999.1488 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 8.300 TEMP(K) = 293.54 PRESS = 0.0 Etot = -2177.6922 EKtot = 556.4781 EPtot = -2734.1703 BOND = 230.6327 ANGLE = 339.0629 DIHED = 434.7656 1-4 NB = 156.1697 1-4 EEL = -314.3533 VDWAALS = -338.5453 EELEC = -853.1262 EGB = -2388.7765 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 8.400 TEMP(K) = 301.88 PRESS = 0.0 Etot = -2189.3893 EKtot = 572.2993 EPtot = -2761.6886 BOND = 230.1166 ANGLE = 317.6100 DIHED = 450.5549 1-4 NB = 155.3948 1-4 EEL = -346.6790 VDWAALS = -333.2800 EELEC = -1170.6123 EGB = -2064.7936 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 8.500 TEMP(K) = 298.66 PRESS = 0.0 Etot = -2182.6228 EKtot = 566.1928 EPtot = -2748.8156 BOND = 217.6408 ANGLE = 328.9393 DIHED = 462.9548 1-4 NB = 156.3627 1-4 EEL = -374.3311 VDWAALS = -332.1609 EELEC = -982.1485 EGB = -2226.0728 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 8.600 TEMP(K) = 292.86 PRESS = 0.0 Etot = -2190.1387 EKtot = 555.1949 EPtot = -2745.3336 BOND = 218.3100 ANGLE = 320.4509 DIHED = 462.4942 1-4 NB = 157.6156 1-4 EEL = -359.6278 VDWAALS = -334.5040 EELEC = -1093.2207 EGB = -2116.8518 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 8.700 TEMP(K) = 292.25 PRESS = 0.0 Etot = -2166.6989 EKtot = 554.0467 EPtot = -2720.7456 BOND = 233.7396 ANGLE = 332.1850 DIHED = 460.6322 1-4 NB = 161.6651 1-4 EEL = -360.2408 VDWAALS = -338.0413 EELEC = -865.5525 EGB = -2345.1329 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 8.800 TEMP(K) = 296.92 PRESS = 0.0 Etot = -2168.2367 EKtot = 562.8888 EPtot = -2731.1255 BOND = 243.0096 ANGLE = 329.9722 DIHED = 451.7375 1-4 NB = 156.1098 1-4 EEL = -368.5351 VDWAALS = -322.6574 EELEC = -1357.6848 EGB = -1863.0773 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 8.900 TEMP(K) = 292.53 PRESS = 0.0 Etot = -2161.1581 EKtot = 554.5665 EPtot = -2715.7245 BOND = 239.3932 ANGLE = 344.9002 DIHED = 448.8254 1-4 NB = 160.8148 1-4 EEL = -359.8446 VDWAALS = -333.9475 EELEC = -1319.8223 EGB = -1896.0437 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.8226 KE Rot = 0.6142 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) = 296.61 PRESS = 0.0 Etot = -2144.5778 EKtot = 562.3166 EPtot = -2706.8944 BOND = 242.3357 ANGLE = 352.9640 DIHED = 454.0146 1-4 NB = 153.4384 1-4 EEL = -364.1024 VDWAALS = -327.8197 EELEC = -1056.2017 EGB = -2161.5232 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 9.100 TEMP(K) = 316.32 PRESS = 0.0 Etot = -2123.3914 EKtot = 599.6802 EPtot = -2723.0716 BOND = 246.1904 ANGLE = 344.0953 DIHED = 451.8051 1-4 NB = 149.2124 1-4 EEL = -382.9889 VDWAALS = -325.2169 EELEC = -803.7790 EGB = -2402.3901 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 9.200 TEMP(K) = 307.32 PRESS = 0.0 Etot = -2124.4940 EKtot = 582.6101 EPtot = -2707.1041 BOND = 243.9705 ANGLE = 361.8362 DIHED = 444.8344 1-4 NB = 158.4887 1-4 EEL = -379.9608 VDWAALS = -326.2803 EELEC = -949.8163 EGB = -2260.1764 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 9.300 TEMP(K) = 299.60 PRESS = 0.0 Etot = -2134.5117 EKtot = 567.9683 EPtot = -2702.4800 BOND = 236.3516 ANGLE = 365.4726 DIHED = 444.4716 1-4 NB = 158.5123 1-4 EEL = -370.7264 VDWAALS = -317.4746 EELEC = -976.8657 EGB = -2242.2215 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 9.400 TEMP(K) = 305.76 PRESS = 0.0 Etot = -2136.9776 EKtot = 579.6550 EPtot = -2716.6326 BOND = 242.5074 ANGLE = 354.3849 DIHED = 437.3942 1-4 NB = 153.9511 1-4 EEL = -383.3353 VDWAALS = -318.7174 EELEC = -1163.1246 EGB = -2039.6928 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 9.500 TEMP(K) = 295.75 PRESS = 0.0 Etot = -2137.9539 EKtot = 560.6780 EPtot = -2698.6319 BOND = 255.2721 ANGLE = 354.2583 DIHED = 440.5372 1-4 NB = 158.3068 1-4 EEL = -371.7732 VDWAALS = -317.3479 EELEC = -1177.3451 EGB = -2040.5401 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 9.600 TEMP(K) = 311.81 PRESS = 0.0 Etot = -2126.6816 EKtot = 591.1226 EPtot = -2717.8042 BOND = 232.5776 ANGLE = 357.2270 DIHED = 444.9126 1-4 NB = 149.6250 1-4 EEL = -364.5024 VDWAALS = -321.1413 EELEC = -1025.6702 EGB = -2190.8326 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 9.700 TEMP(K) = 302.13 PRESS = 0.0 Etot = -2149.5650 EKtot = 572.7749 EPtot = -2722.3400 BOND = 232.2099 ANGLE = 356.4635 DIHED = 438.9598 1-4 NB = 155.6085 1-4 EEL = -360.1990 VDWAALS = -322.9379 EELEC = -1079.9259 EGB = -2142.5188 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) = 300.80 PRESS = 0.0 Etot = -2139.1771 EKtot = 570.2417 EPtot = -2709.4188 BOND = 256.4385 ANGLE = 330.6605 DIHED = 442.8559 1-4 NB = 152.6880 1-4 EEL = -337.5727 VDWAALS = -329.6683 EELEC = -779.4682 EGB = -2445.3524 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 9.900 TEMP(K) = 303.59 PRESS = 0.0 Etot = -2125.6564 EKtot = 575.5399 EPtot = -2701.1963 BOND = 249.3966 ANGLE = 338.0309 DIHED = 444.6749 1-4 NB = 156.4528 1-4 EEL = -338.5058 VDWAALS = -321.0247 EELEC = -1150.5056 EGB = -2079.7153 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.3743 KE Rot = 0.5360 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) = 317.10 PRESS = 0.0 Etot = -2126.3182 EKtot = 601.1476 EPtot = -2727.4658 BOND = 219.9651 ANGLE = 346.4223 DIHED = 452.7923 1-4 NB = 156.1409 1-4 EEL = -356.1884 VDWAALS = -329.8931 EELEC = -839.6595 EGB = -2377.0454 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10100 TIME(PS) = 10.100 TEMP(K) = 317.63 PRESS = 0.0 Etot = -2138.5906 EKtot = 602.1572 EPtot = -2740.7478 BOND = 219.5936 ANGLE = 341.1804 DIHED = 446.7166 1-4 NB = 154.8259 1-4 EEL = -347.9350 VDWAALS = -332.8678 EELEC = -903.4445 EGB = -2318.8169 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10200 TIME(PS) = 10.200 TEMP(K) = 304.00 PRESS = 0.0 Etot = -2151.7200 EKtot = 576.3127 EPtot = -2728.0326 BOND = 235.7311 ANGLE = 343.0859 DIHED = 453.6564 1-4 NB = 154.0639 1-4 EEL = -361.1175 VDWAALS = -325.4204 EELEC = -1273.0435 EGB = -1954.9886 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10300 TIME(PS) = 10.300 TEMP(K) = 306.76 PRESS = 0.0 Etot = -2152.2560 EKtot = 581.5494 EPtot = -2733.8054 BOND = 253.1543 ANGLE = 318.0929 DIHED = 462.0143 1-4 NB = 161.0331 1-4 EEL = -358.7892 VDWAALS = -337.1624 EELEC = -1327.9919 EGB = -1904.1565 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10400 TIME(PS) = 10.400 TEMP(K) = 304.96 PRESS = 0.0 Etot = -2149.0197 EKtot = 578.1419 EPtot = -2727.1615 BOND = 224.3357 ANGLE = 336.3636 DIHED = 450.4271 1-4 NB = 157.6612 1-4 EEL = -339.7885 VDWAALS = -338.0628 EELEC = -1204.1653 EGB = -2013.9325 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 10.500 TEMP(K) = 320.10 PRESS = 0.0 Etot = -2126.8309 EKtot = 606.8445 EPtot = -2733.6754 BOND = 227.7821 ANGLE = 336.0273 DIHED = 448.1159 1-4 NB = 155.3535 1-4 EEL = -346.2561 VDWAALS = -334.7303 EELEC = -1171.2120 EGB = -2048.7558 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10600 TIME(PS) = 10.600 TEMP(K) = 311.07 PRESS = 0.0 Etot = -2111.4339 EKtot = 589.7280 EPtot = -2701.1619 BOND = 245.8540 ANGLE = 352.5729 DIHED = 453.7885 1-4 NB = 149.0856 1-4 EEL = -360.6431 VDWAALS = -325.4461 EELEC = -832.6540 EGB = -2383.7196 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10700 TIME(PS) = 10.700 TEMP(K) = 307.74 PRESS = 0.0 Etot = -2122.4571 EKtot = 583.4074 EPtot = -2705.8644 BOND = 259.2245 ANGLE = 358.1015 DIHED = 430.6867 1-4 NB = 159.1915 1-4 EEL = -350.0422 VDWAALS = -336.0974 EELEC = -1510.9181 EGB = -1716.0108 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10800 TIME(PS) = 10.800 TEMP(K) = 316.76 PRESS = 0.0 Etot = -2133.5006 EKtot = 600.5050 EPtot = -2734.0056 BOND = 228.5327 ANGLE = 347.7410 DIHED = 441.3869 1-4 NB = 157.2507 1-4 EEL = -357.6733 VDWAALS = -328.2335 EELEC = -1358.9359 EGB = -1864.0741 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10900 TIME(PS) = 10.900 TEMP(K) = 325.29 PRESS = 0.0 Etot = -2138.8743 EKtot = 616.6833 EPtot = -2755.5576 BOND = 229.8625 ANGLE = 331.2128 DIHED = 451.3487 1-4 NB = 156.7501 1-4 EEL = -377.9421 VDWAALS = -333.3938 EELEC = -1276.4949 EGB = -1936.9010 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.6741 KE Rot = 1.2955 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) = 299.25 PRESS = 0.0 Etot = -2160.2467 EKtot = 567.3196 EPtot = -2727.5664 BOND = 247.7107 ANGLE = 343.7536 DIHED = 445.8586 1-4 NB = 152.6526 1-4 EEL = -362.0842 VDWAALS = -328.4838 EELEC = -1369.2775 EGB = -1857.6965 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11100 TIME(PS) = 11.100 TEMP(K) = 298.88 PRESS = 0.0 Etot = -2153.2049 EKtot = 566.6133 EPtot = -2719.8182 BOND = 223.2989 ANGLE = 354.0446 DIHED = 445.2560 1-4 NB = 152.7713 1-4 EEL = -334.4117 VDWAALS = -331.6538 EELEC = -775.9423 EGB = -2453.1812 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11200 TIME(PS) = 11.200 TEMP(K) = 303.04 PRESS = 0.0 Etot = -2145.5752 EKtot = 574.4914 EPtot = -2720.0666 BOND = 234.6877 ANGLE = 363.5592 DIHED = 447.9210 1-4 NB = 155.8234 1-4 EEL = -363.3740 VDWAALS = -328.0362 EELEC = -1272.0504 EGB = -1958.5972 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11300 TIME(PS) = 11.300 TEMP(K) = 306.35 PRESS = 0.0 Etot = -2126.9338 EKtot = 580.7804 EPtot = -2707.7141 BOND = 242.4417 ANGLE = 338.9763 DIHED = 447.9593 1-4 NB = 157.6333 1-4 EEL = -343.3577 VDWAALS = -319.9435 EELEC = -1155.7056 EGB = -2075.7179 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11400 TIME(PS) = 11.400 TEMP(K) = 303.89 PRESS = 0.0 Etot = -2141.1407 EKtot = 576.1177 EPtot = -2717.2585 BOND = 242.7522 ANGLE = 343.2449 DIHED = 440.8212 1-4 NB = 156.3428 1-4 EEL = -348.9096 VDWAALS = -320.4612 EELEC = -1335.8599 EGB = -1895.1888 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 11.500 TEMP(K) = 307.29 PRESS = 0.0 Etot = -2138.5502 EKtot = 582.5635 EPtot = -2721.1136 BOND = 233.0585 ANGLE = 355.2476 DIHED = 451.8098 1-4 NB = 153.8676 1-4 EEL = -353.7925 VDWAALS = -330.4280 EELEC = -1203.9078 EGB = -2026.9688 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11600 TIME(PS) = 11.600 TEMP(K) = 298.94 PRESS = 0.0 Etot = -2141.6155 EKtot = 566.7166 EPtot = -2708.3320 BOND = 245.9158 ANGLE = 337.3285 DIHED = 469.6215 1-4 NB = 154.4777 1-4 EEL = -354.9664 VDWAALS = -318.5831 EELEC = -1174.0934 EGB = -2068.0326 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11700 TIME(PS) = 11.700 TEMP(K) = 302.90 PRESS = 0.0 Etot = -2155.7062 EKtot = 574.2280 EPtot = -2729.9342 BOND = 228.3398 ANGLE = 330.5460 DIHED = 471.2481 1-4 NB = 153.5924 1-4 EEL = -360.2021 VDWAALS = -323.1991 EELEC = -1372.0110 EGB = -1858.2482 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11800 TIME(PS) = 11.800 TEMP(K) = 295.30 PRESS = 0.0 Etot = -2165.3082 EKtot = 559.8265 EPtot = -2725.1347 BOND = 241.8702 ANGLE = 334.2223 DIHED = 454.7421 1-4 NB = 158.9130 1-4 EEL = -382.8417 VDWAALS = -323.7857 EELEC = -1486.5792 EGB = -1721.6757 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11900 TIME(PS) = 11.900 TEMP(K) = 298.93 PRESS = 0.0 Etot = -2173.8014 EKtot = 566.7099 EPtot = -2740.5113 BOND = 224.0972 ANGLE = 343.6492 DIHED = 459.0554 1-4 NB = 153.8488 1-4 EEL = -378.2628 VDWAALS = -321.3783 EELEC = -1255.3165 EGB = -1966.2043 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.3183 KE Rot = 1.8813 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) = 301.69 PRESS = 0.0 Etot = -2186.5272 EKtot = 571.9411 EPtot = -2758.4683 BOND = 225.1375 ANGLE = 325.5233 DIHED = 438.4975 1-4 NB = 168.2896 1-4 EEL = -349.4036 VDWAALS = -328.9875 EELEC = -1673.5215 EGB = -1564.0036 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12100 TIME(PS) = 12.100 TEMP(K) = 293.03 PRESS = 0.0 Etot = -2192.1049 EKtot = 555.5217 EPtot = -2747.6266 BOND = 227.6255 ANGLE = 328.5990 DIHED = 439.5215 1-4 NB = 162.4160 1-4 EEL = -352.7112 VDWAALS = -328.8509 EELEC = -1393.7031 EGB = -1830.5233 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12200 TIME(PS) = 12.200 TEMP(K) = 289.60 PRESS = 0.0 Etot = -2189.5948 EKtot = 549.0230 EPtot = -2738.6178 BOND = 224.6547 ANGLE = 349.9489 DIHED = 432.2946 1-4 NB = 156.2848 1-4 EEL = -356.3536 VDWAALS = -323.1840 EELEC = -1133.0368 EGB = -2089.2266 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12300 TIME(PS) = 12.300 TEMP(K) = 295.55 PRESS = 0.0 Etot = -2184.8694 EKtot = 560.3000 EPtot = -2745.1694 BOND = 240.6994 ANGLE = 337.1799 DIHED = 434.9484 1-4 NB = 154.8597 1-4 EEL = -367.9264 VDWAALS = -319.0086 EELEC = -1089.3553 EGB = -2136.5665 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12400 TIME(PS) = 12.400 TEMP(K) = 300.70 PRESS = 0.0 Etot = -2169.7656 EKtot = 570.0646 EPtot = -2739.8302 BOND = 232.0819 ANGLE = 330.3892 DIHED = 439.8879 1-4 NB = 154.8738 1-4 EEL = -362.2839 VDWAALS = -320.7579 EELEC = -1066.5647 EGB = -2147.4565 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 12.500 TEMP(K) = 308.24 PRESS = 0.0 Etot = -2170.8121 EKtot = 584.3598 EPtot = -2755.1719 BOND = 230.1689 ANGLE = 334.3408 DIHED = 432.2088 1-4 NB = 154.5061 1-4 EEL = -375.1515 VDWAALS = -316.3794 EELEC = -768.3935 EGB = -2446.4721 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12600 TIME(PS) = 12.600 TEMP(K) = 304.99 PRESS = 0.0 Etot = -2168.7961 EKtot = 578.1924 EPtot = -2746.9886 BOND = 221.7426 ANGLE = 333.0032 DIHED = 438.3791 1-4 NB = 161.4541 1-4 EEL = -344.0142 VDWAALS = -313.7336 EELEC = -1032.5361 EGB = -2211.2835 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12700 TIME(PS) = 12.700 TEMP(K) = 299.44 PRESS = 0.0 Etot = -2152.9184 EKtot = 567.6726 EPtot = -2720.5909 BOND = 247.7448 ANGLE = 335.1018 DIHED = 440.5792 1-4 NB = 148.6747 1-4 EEL = -343.4273 VDWAALS = -322.4207 EELEC = -822.3901 EGB = -2404.4533 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12800 TIME(PS) = 12.800 TEMP(K) = 292.42 PRESS = 0.0 Etot = -2152.8586 EKtot = 554.3559 EPtot = -2707.2145 BOND = 232.1875 ANGLE = 337.6419 DIHED = 449.4047 1-4 NB = 158.5289 1-4 EEL = -343.1423 VDWAALS = -317.4570 EELEC = -710.2442 EGB = -2514.1340 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12900 TIME(PS) = 12.900 TEMP(K) = 299.49 PRESS = 0.0 Etot = -2152.4393 EKtot = 567.7706 EPtot = -2720.2099 BOND = 233.0147 ANGLE = 344.1451 DIHED = 451.7320 1-4 NB = 149.2925 1-4 EEL = -354.0818 VDWAALS = -310.7593 EELEC = -1051.1001 EGB = -2182.4531 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.2653 KE Rot = 0.2529 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) = 300.48 PRESS = 0.0 Etot = -2174.0543 EKtot = 569.6405 EPtot = -2743.6947 BOND = 208.7826 ANGLE = 322.8886 DIHED = 461.6626 1-4 NB = 166.5429 1-4 EEL = -334.2482 VDWAALS = -319.5244 EELEC = -1238.9945 EGB = -2010.8044 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13100 TIME(PS) = 13.100 TEMP(K) = 304.76 PRESS = 0.0 Etot = -2173.8247 EKtot = 577.7548 EPtot = -2751.5795 BOND = 213.9264 ANGLE = 335.2395 DIHED = 452.3680 1-4 NB = 154.7112 1-4 EEL = -354.3873 VDWAALS = -321.2954 EELEC = -1098.5859 EGB = -2133.5560 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13200 TIME(PS) = 13.200 TEMP(K) = 298.47 PRESS = 0.0 Etot = -2172.3678 EKtot = 565.8340 EPtot = -2738.2018 BOND = 227.8569 ANGLE = 342.1942 DIHED = 455.6861 1-4 NB = 148.8129 1-4 EEL = -371.0537 VDWAALS = -320.0349 EELEC = -1028.8277 EGB = -2192.8357 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13300 TIME(PS) = 13.300 TEMP(K) = 304.74 PRESS = 0.0 Etot = -2156.0045 EKtot = 577.7256 EPtot = -2733.7301 BOND = 222.3480 ANGLE = 337.2743 DIHED = 448.1830 1-4 NB = 161.7478 1-4 EEL = -365.4565 VDWAALS = -315.8409 EELEC = -930.9371 EGB = -2291.0488 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13400 TIME(PS) = 13.400 TEMP(K) = 304.29 PRESS = 0.0 Etot = -2160.3981 EKtot = 576.8736 EPtot = -2737.2718 BOND = 235.0867 ANGLE = 322.5730 DIHED = 452.4989 1-4 NB = 154.4519 1-4 EEL = -361.6408 VDWAALS = -318.3848 EELEC = -895.6387 EGB = -2326.2180 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 13.500 TEMP(K) = 312.13 PRESS = 0.0 Etot = -2154.9594 EKtot = 591.7360 EPtot = -2746.6954 BOND = 222.7888 ANGLE = 333.8767 DIHED = 445.1198 1-4 NB = 160.1828 1-4 EEL = -365.8748 VDWAALS = -324.7061 EELEC = -948.5213 EGB = -2269.5613 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13600 TIME(PS) = 13.600 TEMP(K) = 288.11 PRESS = 0.0 Etot = -2159.8657 EKtot = 546.1871 EPtot = -2706.0528 BOND = 218.0994 ANGLE = 351.7195 DIHED = 458.9564 1-4 NB = 166.5791 1-4 EEL = -341.9351 VDWAALS = -328.3650 EELEC = -982.3491 EGB = -2248.7580 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13700 TIME(PS) = 13.700 TEMP(K) = 305.32 PRESS = 0.0 Etot = -2157.8504 EKtot = 578.8172 EPtot = -2736.6676 BOND = 235.5582 ANGLE = 325.8329 DIHED = 460.6655 1-4 NB = 156.3873 1-4 EEL = -363.3847 VDWAALS = -319.2370 EELEC = -1143.2513 EGB = -2089.2385 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13800 TIME(PS) = 13.800 TEMP(K) = 307.38 PRESS = 0.0 Etot = -2147.6215 EKtot = 582.7232 EPtot = -2730.3447 BOND = 236.3817 ANGLE = 310.4774 DIHED = 460.6994 1-4 NB = 152.9172 1-4 EEL = -352.0189 VDWAALS = -319.0844 EELEC = -989.4068 EGB = -2230.3103 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13900 TIME(PS) = 13.900 TEMP(K) = 305.32 PRESS = 0.0 Etot = -2147.1531 EKtot = 578.8148 EPtot = -2725.9680 BOND = 232.2575 ANGLE = 348.4652 DIHED = 456.1126 1-4 NB = 152.5348 1-4 EEL = -357.2216 VDWAALS = -326.6798 EELEC = -739.4068 EGB = -2492.0298 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 1.3802 KE Rot = 1.0557 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) = 293.47 PRESS = 0.0 Etot = -2169.7685 EKtot = 556.3639 EPtot = -2726.1323 BOND = 224.8532 ANGLE = 332.2951 DIHED = 453.9298 1-4 NB = 160.3424 1-4 EEL = -353.7968 VDWAALS = -313.9100 EELEC = -1052.4483 EGB = -2177.3977 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14100 TIME(PS) = 14.100 TEMP(K) = 287.27 PRESS = 0.0 Etot = -2182.8386 EKtot = 544.6029 EPtot = -2727.4415 BOND = 212.6264 ANGLE = 353.1605 DIHED = 452.3566 1-4 NB = 149.8973 1-4 EEL = -348.5086 VDWAALS = -328.3455 EELEC = -1047.4273 EGB = -2171.2010 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14200 TIME(PS) = 14.200 TEMP(K) = 291.91 PRESS = 0.0 Etot = -2194.4517 EKtot = 553.4055 EPtot = -2747.8572 BOND = 211.6081 ANGLE = 314.1014 DIHED = 462.4582 1-4 NB = 160.2574 1-4 EEL = -351.4243 VDWAALS = -319.4136 EELEC = -775.8977 EGB = -2449.5468 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14300 TIME(PS) = 14.300 TEMP(K) = 302.42 PRESS = 0.0 Etot = -2191.3878 EKtot = 573.3311 EPtot = -2764.7190 BOND = 210.6324 ANGLE = 321.5758 DIHED = 441.1011 1-4 NB = 156.6353 1-4 EEL = -350.5218 VDWAALS = -318.8501 EELEC = -1242.7640 EGB = -1982.5275 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14400 TIME(PS) = 14.400 TEMP(K) = 298.00 PRESS = 0.0 Etot = -2185.4706 EKtot = 564.9390 EPtot = -2750.4096 BOND = 232.8112 ANGLE = 329.9099 DIHED = 450.3964 1-4 NB = 149.0596 1-4 EEL = -359.6019 VDWAALS = -317.3555 EELEC = -1420.8640 EGB = -1814.7651 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 14.500 TEMP(K) = 292.66 PRESS = 0.0 Etot = -2173.7527 EKtot = 554.8200 EPtot = -2728.5726 BOND = 231.5689 ANGLE = 330.8206 DIHED = 446.0966 1-4 NB = 157.2130 1-4 EEL = -335.0442 VDWAALS = -320.6882 EELEC = -1061.8360 EGB = -2176.7033 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14600 TIME(PS) = 14.600 TEMP(K) = 291.93 PRESS = 0.0 Etot = -2161.5727 EKtot = 553.4415 EPtot = -2715.0143 BOND = 231.1644 ANGLE = 351.2260 DIHED = 451.7003 1-4 NB = 156.0158 1-4 EEL = -359.2521 VDWAALS = -322.1159 EELEC = -818.6731 EGB = -2405.0796 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14700 TIME(PS) = 14.700 TEMP(K) = 293.26 PRESS = 0.0 Etot = -2157.5904 EKtot = 555.9577 EPtot = -2713.5482 BOND = 222.3643 ANGLE = 343.4851 DIHED = 455.6812 1-4 NB = 158.7039 1-4 EEL = -339.2135 VDWAALS = -321.6023 EELEC = -852.2338 EGB = -2380.7331 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14800 TIME(PS) = 14.800 TEMP(K) = 304.03 PRESS = 0.0 Etot = -2150.7369 EKtot = 576.3652 EPtot = -2727.1021 BOND = 240.2024 ANGLE = 328.2414 DIHED = 457.9662 1-4 NB = 155.8540 1-4 EEL = -366.1107 VDWAALS = -321.2255 EELEC = -920.5979 EGB = -2301.4320 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14900 TIME(PS) = 14.900 TEMP(K) = 295.03 PRESS = 0.0 Etot = -2157.8046 EKtot = 559.3151 EPtot = -2717.1198 BOND = 217.1323 ANGLE = 351.6234 DIHED = 464.4130 1-4 NB = 156.7229 1-4 EEL = -357.1558 VDWAALS = -320.0986 EELEC = -1070.4505 EGB = -2159.3065 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.5892 KE Rot = 1.1411 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) = 292.64 PRESS = 0.0 Etot = -2180.5895 EKtot = 554.7794 EPtot = -2735.3690 BOND = 234.1895 ANGLE = 323.4372 DIHED = 448.0172 1-4 NB = 157.1623 1-4 EEL = -359.8622 VDWAALS = -317.5266 EELEC = -974.3486 EGB = -2246.4377 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15100 TIME(PS) = 15.100 TEMP(K) = 281.95 PRESS = 0.0 Etot = -2180.7891 EKtot = 534.5202 EPtot = -2715.3092 BOND = 214.9613 ANGLE = 372.5975 DIHED = 448.3699 1-4 NB = 151.9533 1-4 EEL = -372.3893 VDWAALS = -314.7524 EELEC = -829.3238 EGB = -2386.7258 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15200 TIME(PS) = 15.200 TEMP(K) = 290.58 PRESS = 0.0 Etot = -2179.3542 EKtot = 550.8727 EPtot = -2730.2269 BOND = 214.3464 ANGLE = 337.6967 DIHED = 459.0407 1-4 NB = 153.2816 1-4 EEL = -356.1758 VDWAALS = -309.8103 EELEC = -971.2380 EGB = -2257.3683 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15300 TIME(PS) = 15.300 TEMP(K) = 285.78 PRESS = 0.0 Etot = -2192.2159 EKtot = 541.7846 EPtot = -2734.0005 BOND = 228.8836 ANGLE = 319.0788 DIHED = 452.2793 1-4 NB = 160.1306 1-4 EEL = -341.7364 VDWAALS = -318.7625 EELEC = -1289.5080 EGB = -1944.3660 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15400 TIME(PS) = 15.400 TEMP(K) = 289.98 PRESS = 0.0 Etot = -2184.5368 EKtot = 549.7367 EPtot = -2734.2735 BOND = 216.4453 ANGLE = 346.1146 DIHED = 449.8495 1-4 NB = 152.0755 1-4 EEL = -349.1156 VDWAALS = -314.8953 EELEC = -978.2255 EGB = -2256.5220 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 15.500 TEMP(K) = 289.91 PRESS = 0.0 Etot = -2184.4413 EKtot = 549.6114 EPtot = -2734.0527 BOND = 227.8173 ANGLE = 364.1975 DIHED = 434.3428 1-4 NB = 160.8231 1-4 EEL = -373.7370 VDWAALS = -319.7339 EELEC = -1447.5603 EGB = -1780.2022 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15600 TIME(PS) = 15.600 TEMP(K) = 301.33 PRESS = 0.0 Etot = -2179.6199 EKtot = 571.2611 EPtot = -2750.8811 BOND = 214.2707 ANGLE = 329.8769 DIHED = 442.7036 1-4 NB = 161.6115 1-4 EEL = -360.4498 VDWAALS = -316.9004 EELEC = -1166.8930 EGB = -2055.1006 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15700 TIME(PS) = 15.700 TEMP(K) = 302.18 PRESS = 0.0 Etot = -2188.0286 EKtot = 572.8596 EPtot = -2760.8882 BOND = 217.5927 ANGLE = 323.9339 DIHED = 453.2136 1-4 NB = 149.9634 1-4 EEL = -362.9065 VDWAALS = -320.4214 EELEC = -997.0579 EGB = -2225.2059 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15800 TIME(PS) = 15.800 TEMP(K) = 293.67 PRESS = 0.0 Etot = -2168.5533 EKtot = 556.7259 EPtot = -2725.2792 BOND = 214.0092 ANGLE = 365.2738 DIHED = 439.1759 1-4 NB = 157.7571 1-4 EEL = -361.7423 VDWAALS = -305.2460 EELEC = -1028.9346 EGB = -2205.5724 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15900 TIME(PS) = 15.900 TEMP(K) = 301.69 PRESS = 0.0 Etot = -2171.3572 EKtot = 571.9470 EPtot = -2743.3042 BOND = 220.8601 ANGLE = 355.6237 DIHED = 452.1616 1-4 NB = 159.2144 1-4 EEL = -358.5210 VDWAALS = -319.7667 EELEC = -1391.0512 EGB = -1861.8251 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.9991 KE Rot = 0.3945 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) = 299.82 PRESS = 0.0 Etot = -2176.1481 EKtot = 568.3928 EPtot = -2744.5409 BOND = 214.6865 ANGLE = 334.8017 DIHED = 457.0179 1-4 NB = 149.4503 1-4 EEL = -357.9911 VDWAALS = -319.7474 EELEC = -1355.9256 EGB = -1866.8331 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16100 TIME(PS) = 16.100 TEMP(K) = 292.79 PRESS = 0.0 Etot = -2183.1239 EKtot = 555.0749 EPtot = -2738.1988 BOND = 230.7663 ANGLE = 322.6951 DIHED = 452.7310 1-4 NB = 159.3029 1-4 EEL = -351.6820 VDWAALS = -325.4053 EELEC = -1245.0842 EGB = -1981.5225 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16200 TIME(PS) = 16.200 TEMP(K) = 287.58 PRESS = 0.0 Etot = -2178.4101 EKtot = 545.1904 EPtot = -2723.6005 BOND = 226.9051 ANGLE = 352.6677 DIHED = 442.7224 1-4 NB = 158.2441 1-4 EEL = -341.4854 VDWAALS = -323.2001 EELEC = -893.4898 EGB = -2345.9645 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16300 TIME(PS) = 16.300 TEMP(K) = 293.79 PRESS = 0.0 Etot = -2176.1410 EKtot = 556.9542 EPtot = -2733.0952 BOND = 203.4486 ANGLE = 367.8986 DIHED = 443.3458 1-4 NB = 159.2189 1-4 EEL = -357.2103 VDWAALS = -320.0031 EELEC = -1219.6401 EGB = -2010.1536 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16400 TIME(PS) = 16.400 TEMP(K) = 283.96 PRESS = 0.0 Etot = -2156.0085 EKtot = 538.3214 EPtot = -2694.3299 BOND = 235.2738 ANGLE = 358.4388 DIHED = 460.5542 1-4 NB = 152.9676 1-4 EEL = -368.5257 VDWAALS = -319.7986 EELEC = -913.3852 EGB = -2299.8547 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 16.500 TEMP(K) = 301.16 PRESS = 0.0 Etot = -2167.4312 EKtot = 570.9408 EPtot = -2738.3720 BOND = 225.4876 ANGLE = 335.6220 DIHED = 454.3961 1-4 NB = 155.3194 1-4 EEL = -361.6808 VDWAALS = -327.9649 EELEC = -900.7225 EGB = -2318.8289 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16600 TIME(PS) = 16.600 TEMP(K) = 305.33 PRESS = 0.0 Etot = -2154.0055 EKtot = 578.8400 EPtot = -2732.8455 BOND = 198.0642 ANGLE = 361.4304 DIHED = 451.4918 1-4 NB = 160.3962 1-4 EEL = -364.3132 VDWAALS = -325.8068 EELEC = -1008.0740 EGB = -2206.0342 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16700 TIME(PS) = 16.700 TEMP(K) = 312.11 PRESS = 0.0 Etot = -2172.5131 EKtot = 591.6889 EPtot = -2764.2020 BOND = 206.9888 ANGLE = 329.7314 DIHED = 450.5872 1-4 NB = 159.0551 1-4 EEL = -362.9860 VDWAALS = -312.6693 EELEC = -1101.0012 EGB = -2133.9081 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16800 TIME(PS) = 16.800 TEMP(K) = 296.82 PRESS = 0.0 Etot = -2157.2400 EKtot = 562.7045 EPtot = -2719.9446 BOND = 250.5910 ANGLE = 329.4392 DIHED = 447.1858 1-4 NB = 151.2920 1-4 EEL = -379.2639 VDWAALS = -309.7363 EELEC = -880.3844 EGB = -2329.0681 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16900 TIME(PS) = 16.900 TEMP(K) = 300.52 PRESS = 0.0 Etot = -2156.9084 EKtot = 569.7139 EPtot = -2726.6223 BOND = 233.4066 ANGLE = 318.9744 DIHED = 459.0821 1-4 NB = 166.6512 1-4 EEL = -366.3806 VDWAALS = -329.8603 EELEC = -1199.8819 EGB = -2008.6138 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 2.4501 KE Rot = 1.0448 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) = 294.58 PRESS = 0.0 Etot = -2173.4397 EKtot = 558.4525 EPtot = -2731.8922 BOND = 219.2196 ANGLE = 327.8604 DIHED = 461.1323 1-4 NB = 160.9584 1-4 EEL = -372.0672 VDWAALS = -326.3512 EELEC = -825.0918 EGB = -2377.5527 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17100 TIME(PS) = 17.100 TEMP(K) = 288.35 PRESS = 0.0 Etot = -2184.5260 EKtot = 546.6569 EPtot = -2731.1829 BOND = 215.0365 ANGLE = 330.2916 DIHED = 464.4051 1-4 NB = 164.6040 1-4 EEL = -360.0138 VDWAALS = -324.1360 EELEC = -1130.7263 EGB = -2090.6442 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17200 TIME(PS) = 17.200 TEMP(K) = 299.46 PRESS = 0.0 Etot = -2180.9560 EKtot = 567.7165 EPtot = -2748.6725 BOND = 237.7210 ANGLE = 318.8746 DIHED = 447.9403 1-4 NB = 153.4810 1-4 EEL = -355.8721 VDWAALS = -322.3072 EELEC = -1111.0734 EGB = -2117.4368 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17300 TIME(PS) = 17.300 TEMP(K) = 300.53 PRESS = 0.0 Etot = -2158.0612 EKtot = 569.7421 EPtot = -2727.8034 BOND = 234.8152 ANGLE = 361.9817 DIHED = 435.4327 1-4 NB = 149.8976 1-4 EEL = -367.5899 VDWAALS = -335.4231 EELEC = -1193.5234 EGB = -2013.3942 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17400 TIME(PS) = 17.400 TEMP(K) = 298.67 PRESS = 0.0 Etot = -2170.4817 EKtot = 566.2149 EPtot = -2736.6966 BOND = 238.3056 ANGLE = 344.5140 DIHED = 444.3758 1-4 NB = 156.5769 1-4 EEL = -389.6501 VDWAALS = -326.8827 EELEC = -1313.7469 EGB = -1890.1892 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 17.500 TEMP(K) = 300.01 PRESS = 0.0 Etot = -2188.6909 EKtot = 568.7483 EPtot = -2757.4392 BOND = 221.1779 ANGLE = 339.3888 DIHED = 450.8834 1-4 NB = 155.8994 1-4 EEL = -383.1543 VDWAALS = -331.9568 EELEC = -1170.4391 EGB = -2039.2385 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17600 TIME(PS) = 17.600 TEMP(K) = 295.09 PRESS = 0.0 Etot = -2186.8353 EKtot = 559.4295 EPtot = -2746.2648 BOND = 246.6730 ANGLE = 329.0687 DIHED = 444.6529 1-4 NB = 155.6797 1-4 EEL = -376.6502 VDWAALS = -332.0155 EELEC = -1187.2119 EGB = -2026.4615 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17700 TIME(PS) = 17.700 TEMP(K) = 288.38 PRESS = 0.0 Etot = -2210.0258 EKtot = 546.7063 EPtot = -2756.7321 BOND = 230.0226 ANGLE = 318.2038 DIHED = 446.5735 1-4 NB = 153.4316 1-4 EEL = -382.5089 VDWAALS = -321.6139 EELEC = -1247.1333 EGB = -1953.7075 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17800 TIME(PS) = 17.800 TEMP(K) = 288.38 PRESS = 0.0 Etot = -2201.6206 EKtot = 546.6970 EPtot = -2748.3175 BOND = 212.1233 ANGLE = 346.3245 DIHED = 449.2520 1-4 NB = 154.3553 1-4 EEL = -376.6646 VDWAALS = -324.4378 EELEC = -1257.1865 EGB = -1952.0837 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17900 TIME(PS) = 17.900 TEMP(K) = 301.84 PRESS = 0.0 Etot = -2210.1861 EKtot = 572.2147 EPtot = -2782.4008 BOND = 213.7178 ANGLE = 333.5873 DIHED = 453.1325 1-4 NB = 158.9307 1-4 EEL = -386.9273 VDWAALS = -329.5180 EELEC = -1834.6215 EGB = -1390.7023 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.7950 KE Rot = 0.8342 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) = 288.71 PRESS = 0.0 Etot = -2194.9680 EKtot = 547.3236 EPtot = -2742.2916 BOND = 224.5967 ANGLE = 345.0458 DIHED = 450.6757 1-4 NB = 154.7823 1-4 EEL = -357.4756 VDWAALS = -328.7957 EELEC = -1293.4106 EGB = -1937.7103 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18100 TIME(PS) = 18.100 TEMP(K) = 299.92 PRESS = 0.0 Etot = -2182.2963 EKtot = 568.5902 EPtot = -2750.8865 BOND = 208.9501 ANGLE = 354.4528 DIHED = 459.3307 1-4 NB = 153.3017 1-4 EEL = -372.3112 VDWAALS = -333.7494 EELEC = -1135.7367 EGB = -2085.1243 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18200 TIME(PS) = 18.200 TEMP(K) = 290.92 PRESS = 0.0 Etot = -2192.7331 EKtot = 551.5164 EPtot = -2744.2495 BOND = 232.8806 ANGLE = 330.2603 DIHED = 447.2455 1-4 NB = 162.9814 1-4 EEL = -359.1524 VDWAALS = -322.5006 EELEC = -1251.2748 EGB = -1984.6894 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18300 TIME(PS) = 18.300 TEMP(K) = 296.44 PRESS = 0.0 Etot = -2193.3371 EKtot = 561.9762 EPtot = -2755.3133 BOND = 210.8248 ANGLE = 346.7424 DIHED = 436.7079 1-4 NB = 154.3968 1-4 EEL = -359.3733 VDWAALS = -332.9779 EELEC = -987.0618 EGB = -2224.5723 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18400 TIME(PS) = 18.400 TEMP(K) = 304.77 PRESS = 0.0 Etot = -2187.3015 EKtot = 577.7863 EPtot = -2765.0878 BOND = 222.9525 ANGLE = 335.6380 DIHED = 443.7954 1-4 NB = 153.7836 1-4 EEL = -362.2857 VDWAALS = -329.4099 EELEC = -1083.1622 EGB = -2146.3995 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 18.500 TEMP(K) = 308.62 PRESS = 0.0 Etot = -2182.0370 EKtot = 585.0691 EPtot = -2767.1061 BOND = 224.4706 ANGLE = 323.3052 DIHED = 440.9960 1-4 NB = 158.8586 1-4 EEL = -355.5291 VDWAALS = -334.6315 EELEC = -1127.1885 EGB = -2097.3873 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18600 TIME(PS) = 18.600 TEMP(K) = 297.28 PRESS = 0.0 Etot = -2189.3116 EKtot = 563.5809 EPtot = -2752.8925 BOND = 219.9910 ANGLE = 339.0999 DIHED = 446.0290 1-4 NB = 155.7884 1-4 EEL = -341.7635 VDWAALS = -337.2863 EELEC = -1291.3800 EGB = -1943.3711 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18700 TIME(PS) = 18.700 TEMP(K) = 300.33 PRESS = 0.0 Etot = -2183.2085 EKtot = 569.3662 EPtot = -2752.5747 BOND = 218.8330 ANGLE = 348.6485 DIHED = 440.7021 1-4 NB = 160.5325 1-4 EEL = -357.6525 VDWAALS = -337.1165 EELEC = -1126.4503 EGB = -2100.0716 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18800 TIME(PS) = 18.800 TEMP(K) = 304.08 PRESS = 0.0 Etot = -2179.2594 EKtot = 576.4625 EPtot = -2755.7219 BOND = 228.5070 ANGLE = 324.2975 DIHED = 445.1936 1-4 NB = 161.2944 1-4 EEL = -352.7217 VDWAALS = -332.2232 EELEC = -1033.6162 EGB = -2196.4532 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18900 TIME(PS) = 18.900 TEMP(K) = 290.70 PRESS = 0.0 Etot = -2177.4602 EKtot = 551.1041 EPtot = -2728.5643 BOND = 235.9125 ANGLE = 350.9414 DIHED = 451.0237 1-4 NB = 152.2631 1-4 EEL = -361.4535 VDWAALS = -328.8901 EELEC = -1149.2641 EGB = -2079.0973 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.6484 KE Rot = 0.2494 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) = 304.87 PRESS = 0.0 Etot = -2174.6884 EKtot = 577.9618 EPtot = -2752.6502 BOND = 219.8854 ANGLE = 318.0976 DIHED = 450.0191 1-4 NB = 164.9747 1-4 EEL = -329.5202 VDWAALS = -339.0557 EELEC = -1350.5464 EGB = -1886.5049 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19100 TIME(PS) = 19.100 TEMP(K) = 292.04 PRESS = 0.0 Etot = -2184.9556 EKtot = 553.6484 EPtot = -2738.6040 BOND = 241.6052 ANGLE = 338.6038 DIHED = 451.3457 1-4 NB = 145.1417 1-4 EEL = -353.9813 VDWAALS = -337.7377 EELEC = -1169.8260 EGB = -2053.7553 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19200 TIME(PS) = 19.200 TEMP(K) = 307.57 PRESS = 0.0 Etot = -2175.6302 EKtot = 583.0885 EPtot = -2758.7187 BOND = 208.6602 ANGLE = 341.9745 DIHED = 449.4682 1-4 NB = 154.5689 1-4 EEL = -348.0223 VDWAALS = -338.5767 EELEC = -1163.4401 EGB = -2063.3513 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19300 TIME(PS) = 19.300 TEMP(K) = 285.53 PRESS = 0.0 Etot = -2183.8241 EKtot = 541.2968 EPtot = -2725.1208 BOND = 241.0431 ANGLE = 355.3327 DIHED = 453.1511 1-4 NB = 157.0093 1-4 EEL = -351.9320 VDWAALS = -337.2199 EELEC = -1171.0310 EGB = -2071.4740 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19400 TIME(PS) = 19.400 TEMP(K) = 304.09 PRESS = 0.0 Etot = -2174.6212 EKtot = 576.4862 EPtot = -2751.1074 BOND = 223.0140 ANGLE = 359.3536 DIHED = 449.8575 1-4 NB = 153.1767 1-4 EEL = -351.6183 VDWAALS = -333.9429 EELEC = -1211.4947 EGB = -2039.4532 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 19.500 TEMP(K) = 297.70 PRESS = 0.0 Etot = -2178.5453 EKtot = 564.3672 EPtot = -2742.9125 BOND = 216.5510 ANGLE = 347.2294 DIHED = 460.7364 1-4 NB = 153.1636 1-4 EEL = -344.5399 VDWAALS = -342.4944 EELEC = -1362.0687 EGB = -1871.4898 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19600 TIME(PS) = 19.600 TEMP(K) = 292.28 PRESS = 0.0 Etot = -2179.3419 EKtot = 554.1013 EPtot = -2733.4432 BOND = 223.9149 ANGLE = 330.7215 DIHED = 469.6790 1-4 NB = 160.2075 1-4 EEL = -354.8145 VDWAALS = -328.9692 EELEC = -1338.3435 EGB = -1895.8390 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19700 TIME(PS) = 19.700 TEMP(K) = 286.14 PRESS = 0.0 Etot = -2171.8008 EKtot = 542.4621 EPtot = -2714.2630 BOND = 225.1806 ANGLE = 347.2360 DIHED = 455.0975 1-4 NB = 164.9645 1-4 EEL = -326.7172 VDWAALS = -330.6795 EELEC = -1394.4299 EGB = -1854.9149 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19800 TIME(PS) = 19.800 TEMP(K) = 300.49 PRESS = 0.0 Etot = -2177.4062 EKtot = 569.6588 EPtot = -2747.0650 BOND = 231.6668 ANGLE = 340.7060 DIHED = 452.6731 1-4 NB = 151.0315 1-4 EEL = -348.2756 VDWAALS = -343.1230 EELEC = -1290.4473 EGB = -1941.2965 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19900 TIME(PS) = 19.900 TEMP(K) = 297.30 PRESS = 0.0 Etot = -2186.7508 EKtot = 563.6196 EPtot = -2750.3704 BOND = 237.0352 ANGLE = 331.3247 DIHED = 453.2102 1-4 NB = 153.6773 1-4 EEL = -359.9707 VDWAALS = -342.0951 EELEC = -1097.7456 EGB = -2125.8065 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.9576 KE Rot = 2.1041 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) = 299.77 PRESS = 0.0 Etot = -2185.7314 EKtot = 568.3017 EPtot = -2754.0331 BOND = 223.1101 ANGLE = 353.1886 DIHED = 441.5980 1-4 NB = 153.5578 1-4 EEL = -360.2374 VDWAALS = -341.9315 EELEC = -1056.4930 EGB = -2166.8258 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20100 TIME(PS) = 20.100 TEMP(K) = 303.63 PRESS = 0.0 Etot = -2193.7942 EKtot = 575.6192 EPtot = -2769.4134 BOND = 232.2168 ANGLE = 325.0818 DIHED = 443.8032 1-4 NB = 156.5531 1-4 EEL = -340.1388 VDWAALS = -343.4389 EELEC = -1464.1760 EGB = -1779.3146 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20200 TIME(PS) = 20.200 TEMP(K) = 300.85 PRESS = 0.0 Etot = -2196.8421 EKtot = 570.3385 EPtot = -2767.1806 BOND = 231.2115 ANGLE = 337.9614 DIHED = 431.7752 1-4 NB = 157.4945 1-4 EEL = -365.9860 VDWAALS = -344.5489 EELEC = -1264.5273 EGB = -1950.5611 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20300 TIME(PS) = 20.300 TEMP(K) = 289.58 PRESS = 0.0 Etot = -2194.0597 EKtot = 548.9727 EPtot = -2743.0325 BOND = 230.2909 ANGLE = 342.2205 DIHED = 444.2644 1-4 NB = 157.7062 1-4 EEL = -360.6993 VDWAALS = -328.1157 EELEC = -1347.7064 EGB = -1880.9930 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20400 TIME(PS) = 20.400 TEMP(K) = 294.14 PRESS = 0.0 Etot = -2209.4924 EKtot = 557.6216 EPtot = -2767.1140 BOND = 222.6223 ANGLE = 341.8040 DIHED = 432.8964 1-4 NB = 153.1174 1-4 EEL = -348.3682 VDWAALS = -343.2929 EELEC = -1171.8380 EGB = -2054.0551 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 20.500 TEMP(K) = 287.39 PRESS = 0.0 Etot = -2208.9846 EKtot = 544.8310 EPtot = -2753.8156 BOND = 224.0613 ANGLE = 350.9989 DIHED = 440.4292 1-4 NB = 159.9503 1-4 EEL = -374.4425 VDWAALS = -345.7230 EELEC = -1051.8626 EGB = -2157.2270 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20600 TIME(PS) = 20.600 TEMP(K) = 298.87 PRESS = 0.0 Etot = -2197.4118 EKtot = 566.5897 EPtot = -2764.0014 BOND = 227.5072 ANGLE = 333.4485 DIHED = 449.0482 1-4 NB = 148.6628 1-4 EEL = -356.5058 VDWAALS = -333.2255 EELEC = -1249.5174 EGB = -1983.4194 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20700 TIME(PS) = 20.700 TEMP(K) = 305.29 PRESS = 0.0 Etot = -2204.9946 EKtot = 578.7579 EPtot = -2783.7525 BOND = 220.2355 ANGLE = 321.7385 DIHED = 445.0674 1-4 NB = 152.4896 1-4 EEL = -359.3552 VDWAALS = -331.1966 EELEC = -1252.7506 EGB = -1979.9810 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20800 TIME(PS) = 20.800 TEMP(K) = 296.85 PRESS = 0.0 Etot = -2205.7158 EKtot = 562.7597 EPtot = -2768.4755 BOND = 215.5098 ANGLE = 348.6962 DIHED = 450.7591 1-4 NB = 156.9972 1-4 EEL = -381.6228 VDWAALS = -338.0392 EELEC = -1488.9548 EGB = -1731.8209 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20900 TIME(PS) = 20.900 TEMP(K) = 297.07 PRESS = 0.0 Etot = -2197.6944 EKtot = 563.1751 EPtot = -2760.8695 BOND = 230.9043 ANGLE = 335.8326 DIHED = 446.8365 1-4 NB = 155.6332 1-4 EEL = -354.8591 VDWAALS = -339.3226 EELEC = -1716.5251 EGB = -1519.3693 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 2.4384 KE Rot = 1.6324 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) = 297.58 PRESS = 0.0 Etot = -2183.3573 EKtot = 564.1386 EPtot = -2747.4959 BOND = 240.4053 ANGLE = 349.9260 DIHED = 450.6817 1-4 NB = 152.0020 1-4 EEL = -378.9111 VDWAALS = -333.9763 EELEC = -1443.3642 EGB = -1784.2593 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21100 TIME(PS) = 21.100 TEMP(K) = 311.98 PRESS = 0.0 Etot = -2160.4034 EKtot = 591.4517 EPtot = -2751.8551 BOND = 226.3850 ANGLE = 326.1319 DIHED = 453.4627 1-4 NB = 154.1639 1-4 EEL = -360.0194 VDWAALS = -326.9598 EELEC = -981.2757 EGB = -2243.7437 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21200 TIME(PS) = 21.200 TEMP(K) = 316.15 PRESS = 0.0 Etot = -2162.5112 EKtot = 599.3421 EPtot = -2761.8533 BOND = 220.8820 ANGLE = 319.7630 DIHED = 440.7848 1-4 NB = 166.7835 1-4 EEL = -351.1169 VDWAALS = -337.2164 EELEC = -1247.1467 EGB = -1974.5865 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21300 TIME(PS) = 21.300 TEMP(K) = 305.26 PRESS = 0.0 Etot = -2161.3688 EKtot = 578.7023 EPtot = -2740.0711 BOND = 220.6608 ANGLE = 372.2296 DIHED = 426.7635 1-4 NB = 156.3750 1-4 EEL = -354.4561 VDWAALS = -337.4865 EELEC = -1107.2903 EGB = -2116.8671 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21400 TIME(PS) = 21.400 TEMP(K) = 301.88 PRESS = 0.0 Etot = -2147.3538 EKtot = 572.2957 EPtot = -2719.6495 BOND = 232.3253 ANGLE = 354.1356 DIHED = 437.8950 1-4 NB = 159.5642 1-4 EEL = -332.3486 VDWAALS = -330.1191 EELEC = -1097.3105 EGB = -2143.7915 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 21.500 TEMP(K) = 305.92 PRESS = 0.0 Etot = -2147.4479 EKtot = 579.9655 EPtot = -2727.4134 BOND = 257.1129 ANGLE = 359.2302 DIHED = 434.5359 1-4 NB = 150.0071 1-4 EEL = -381.5761 VDWAALS = -329.1731 EELEC = -949.5555 EGB = -2267.9948 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21600 TIME(PS) = 21.600 TEMP(K) = 303.58 PRESS = 0.0 Etot = -2151.5639 EKtot = 575.5306 EPtot = -2727.0945 BOND = 233.4452 ANGLE = 373.9767 DIHED = 430.7882 1-4 NB = 154.6369 1-4 EEL = -373.6229 VDWAALS = -336.0909 EELEC = -1097.5410 EGB = -2112.6868 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21700 TIME(PS) = 21.700 TEMP(K) = 312.47 PRESS = 0.0 Etot = -2135.0763 EKtot = 592.3838 EPtot = -2727.4600 BOND = 217.2771 ANGLE = 371.8533 DIHED = 444.5279 1-4 NB = 156.2534 1-4 EEL = -385.5640 VDWAALS = -334.0700 EELEC = -902.9504 EGB = -2294.7874 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21800 TIME(PS) = 21.800 TEMP(K) = 314.90 PRESS = 0.0 Etot = -2144.5074 EKtot = 596.9789 EPtot = -2741.4863 BOND = 222.9844 ANGLE = 339.3870 DIHED = 453.7136 1-4 NB = 155.9628 1-4 EEL = -387.1484 VDWAALS = -337.3450 EELEC = -1186.1754 EGB = -2002.8652 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21900 TIME(PS) = 21.900 TEMP(K) = 335.22 PRESS = 0.0 Etot = -2126.8138 EKtot = 635.5026 EPtot = -2762.3164 BOND = 221.2823 ANGLE = 332.7566 DIHED = 441.6220 1-4 NB = 164.6053 1-4 EEL = -380.9333 VDWAALS = -338.1924 EELEC = -1101.4028 EGB = -2102.0542 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.8033 KE Rot = 0.1836 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) = 306.70 PRESS = 0.0 Etot = -2127.8213 EKtot = 581.4373 EPtot = -2709.2585 BOND = 259.7740 ANGLE = 352.6829 DIHED = 440.6722 1-4 NB = 156.8293 1-4 EEL = -373.4563 VDWAALS = -330.6128 EELEC = -918.3913 EGB = -2296.7565 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22100 TIME(PS) = 22.100 TEMP(K) = 324.34 PRESS = 0.0 Etot = -2126.6537 EKtot = 614.8701 EPtot = -2741.5238 BOND = 250.8586 ANGLE = 336.1874 DIHED = 430.4581 1-4 NB = 161.3614 1-4 EEL = -365.1754 VDWAALS = -336.4251 EELEC = -1088.1822 EGB = -2130.6066 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22200 TIME(PS) = 22.200 TEMP(K) = 293.18 PRESS = 0.0 Etot = -2150.8254 EKtot = 555.7984 EPtot = -2706.6239 BOND = 240.9684 ANGLE = 361.0911 DIHED = 442.8574 1-4 NB = 157.9551 1-4 EEL = -357.4912 VDWAALS = -343.8874 EELEC = -1268.4723 EGB = -1939.6450 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22300 TIME(PS) = 22.300 TEMP(K) = 314.02 PRESS = 0.0 Etot = -2152.7815 EKtot = 595.3060 EPtot = -2748.0875 BOND = 240.2174 ANGLE = 349.8191 DIHED = 442.9615 1-4 NB = 151.0674 1-4 EEL = -394.6238 VDWAALS = -347.1604 EELEC = -1256.5087 EGB = -1933.8599 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22400 TIME(PS) = 22.400 TEMP(K) = 310.71 PRESS = 0.0 Etot = -2147.7636 EKtot = 589.0318 EPtot = -2736.7954 BOND = 238.1094 ANGLE = 333.0171 DIHED = 445.9966 1-4 NB = 166.3013 1-4 EEL = -354.0344 VDWAALS = -339.5906 EELEC = -1362.5273 EGB = -1864.0675 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 22.500 TEMP(K) = 305.17 PRESS = 0.0 Etot = -2163.7753 EKtot = 578.5295 EPtot = -2742.3049 BOND = 226.7951 ANGLE = 350.3907 DIHED = 440.6789 1-4 NB = 150.9942 1-4 EEL = -344.5893 VDWAALS = -344.3510 EELEC = -873.7743 EGB = -2348.4491 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22600 TIME(PS) = 22.600 TEMP(K) = 292.74 PRESS = 0.0 Etot = -2170.5367 EKtot = 554.9781 EPtot = -2725.5148 BOND = 244.9220 ANGLE = 330.7954 DIHED = 453.9254 1-4 NB = 161.6518 1-4 EEL = -365.4203 VDWAALS = -334.7209 EELEC = -944.8468 EGB = -2271.8214 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22700 TIME(PS) = 22.700 TEMP(K) = 314.66 PRESS = 0.0 Etot = -2164.7423 EKtot = 596.5318 EPtot = -2761.2741 BOND = 206.6280 ANGLE = 358.6470 DIHED = 444.6863 1-4 NB = 156.3020 1-4 EEL = -362.6451 VDWAALS = -337.2543 EELEC = -1157.9084 EGB = -2069.7296 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22800 TIME(PS) = 22.800 TEMP(K) = 307.83 PRESS = 0.0 Etot = -2157.9005 EKtot = 583.5733 EPtot = -2741.4738 BOND = 238.9716 ANGLE = 349.1460 DIHED = 439.2175 1-4 NB = 159.4242 1-4 EEL = -363.7811 VDWAALS = -340.0669 EELEC = -1131.8593 EGB = -2092.5259 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22900 TIME(PS) = 22.900 TEMP(K) = 315.60 PRESS = 0.0 Etot = -2158.1718 EKtot = 598.3017 EPtot = -2756.4735 BOND = 227.8841 ANGLE = 328.7602 DIHED = 447.9166 1-4 NB = 157.4196 1-4 EEL = -356.7151 VDWAALS = -330.5881 EELEC = -1036.0844 EGB = -2195.0664 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4622 KE Rot = 1.7103 C.O.M. Vel = 0.012379 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 23000 TIME(PS) = 23.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -2155.7811 EKtot = 575.1808 EPtot = -2730.9619 BOND = 237.4648 ANGLE = 347.6427 DIHED = 443.3527 1-4 NB = 151.4158 1-4 EEL = -372.5634 VDWAALS = -331.4411 EELEC = -849.7418 EGB = -2357.0916 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23100 TIME(PS) = 23.100 TEMP(K) = 300.29 PRESS = 0.0 Etot = -2144.0348 EKtot = 569.2784 EPtot = -2713.3132 BOND = 240.5882 ANGLE = 358.8676 DIHED = 449.6107 1-4 NB = 160.3871 1-4 EEL = -381.7925 VDWAALS = -341.0842 EELEC = -947.4469 EGB = -2252.4432 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23200 TIME(PS) = 23.200 TEMP(K) = 301.12 PRESS = 0.0 Etot = -2151.0217 EKtot = 570.8569 EPtot = -2721.8786 BOND = 232.3648 ANGLE = 353.9742 DIHED = 461.0229 1-4 NB = 159.4914 1-4 EEL = -354.0521 VDWAALS = -339.0716 EELEC = -1099.0821 EGB = -2136.5262 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23300 TIME(PS) = 23.300 TEMP(K) = 313.16 PRESS = 0.0 Etot = -2152.4396 EKtot = 593.6749 EPtot = -2746.1145 BOND = 233.3321 ANGLE = 324.1881 DIHED = 452.6257 1-4 NB = 159.6598 1-4 EEL = -358.8173 VDWAALS = -333.6201 EELEC = -1149.0909 EGB = -2074.3919 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23400 TIME(PS) = 23.400 TEMP(K) = 302.65 PRESS = 0.0 Etot = -2150.4190 EKtot = 573.7548 EPtot = -2724.1738 BOND = 243.5813 ANGLE = 344.0869 DIHED = 434.8760 1-4 NB = 163.9205 1-4 EEL = -358.8967 VDWAALS = -336.5351 EELEC = -1118.3336 EGB = -2096.8730 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 23.500 TEMP(K) = 320.56 PRESS = 0.0 Etot = -2143.2209 EKtot = 607.7098 EPtot = -2750.9307 BOND = 230.3380 ANGLE = 356.8523 DIHED = 439.8402 1-4 NB = 156.9230 1-4 EEL = -393.2057 VDWAALS = -345.3154 EELEC = -1017.1301 EGB = -2179.2330 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23600 TIME(PS) = 23.600 TEMP(K) = 306.45 PRESS = 0.0 Etot = -2134.3500 EKtot = 580.9675 EPtot = -2715.3176 BOND = 236.4211 ANGLE = 367.4249 DIHED = 442.1279 1-4 NB = 158.7167 1-4 EEL = -366.2830 VDWAALS = -338.9203 EELEC = -961.6116 EGB = -2253.1933 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23700 TIME(PS) = 23.700 TEMP(K) = 285.39 PRESS = 0.0 Etot = -2165.6276 EKtot = 541.0347 EPtot = -2706.6622 BOND = 252.4737 ANGLE = 382.9166 DIHED = 447.0502 1-4 NB = 148.3288 1-4 EEL = -386.5319 VDWAALS = -332.0919 EELEC = -1089.2564 EGB = -2129.5514 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23800 TIME(PS) = 23.800 TEMP(K) = 304.44 PRESS = 0.0 Etot = -2183.2206 EKtot = 577.1488 EPtot = -2760.3693 BOND = 235.5685 ANGLE = 301.7942 DIHED = 468.6556 1-4 NB = 156.4151 1-4 EEL = -371.5639 VDWAALS = -332.4424 EELEC = -1140.3243 EGB = -2078.4721 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23900 TIME(PS) = 23.900 TEMP(K) = 287.86 PRESS = 0.0 Etot = -2195.4708 EKtot = 545.7154 EPtot = -2741.1862 BOND = 232.4803 ANGLE = 333.9847 DIHED = 453.0348 1-4 NB = 155.9549 1-4 EEL = -372.5275 VDWAALS = -331.8399 EELEC = -886.4330 EGB = -2325.8407 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.4226 KE Rot = 1.9939 C.O.M. Vel = 0.011838 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 24000 TIME(PS) = 24.000 TEMP(K) = 286.62 PRESS = 0.0 Etot = -2196.3667 EKtot = 543.3705 EPtot = -2739.7372 BOND = 234.0893 ANGLE = 313.0598 DIHED = 461.2406 1-4 NB = 161.3416 1-4 EEL = -358.7085 VDWAALS = -329.2930 EELEC = -1080.4633 EGB = -2141.0037 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24100 TIME(PS) = 24.100 TEMP(K) = 301.74 PRESS = 0.0 Etot = -2194.2255 EKtot = 572.0267 EPtot = -2766.2522 BOND = 225.4394 ANGLE = 315.6990 DIHED = 455.7422 1-4 NB = 158.4573 1-4 EEL = -344.6121 VDWAALS = -323.5191 EELEC = -1383.9555 EGB = -1869.5033 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24200 TIME(PS) = 24.200 TEMP(K) = 283.65 PRESS = 0.0 Etot = -2198.7257 EKtot = 537.7359 EPtot = -2736.4616 BOND = 231.6087 ANGLE = 331.3238 DIHED = 475.8141 1-4 NB = 152.1825 1-4 EEL = -373.2704 VDWAALS = -333.2695 EELEC = -1089.9717 EGB = -2130.8791 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24300 TIME(PS) = 24.300 TEMP(K) = 285.82 PRESS = 0.0 Etot = -2195.9918 EKtot = 541.8453 EPtot = -2737.8372 BOND = 228.7059 ANGLE = 335.4500 DIHED = 456.0983 1-4 NB = 155.2247 1-4 EEL = -373.7596 VDWAALS = -336.4566 EELEC = -852.8823 EGB = -2350.2175 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24400 TIME(PS) = 24.400 TEMP(K) = 301.94 PRESS = 0.0 Etot = -2193.3063 EKtot = 572.4109 EPtot = -2765.7172 BOND = 221.4268 ANGLE = 334.5544 DIHED = 449.5219 1-4 NB = 156.5179 1-4 EEL = -373.2147 VDWAALS = -336.9537 EELEC = -1308.4815 EGB = -1909.0883 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 24.500 TEMP(K) = 299.92 PRESS = 0.0 Etot = -2189.6706 EKtot = 568.5819 EPtot = -2758.2524 BOND = 218.7050 ANGLE = 325.0168 DIHED = 443.8326 1-4 NB = 161.9966 1-4 EEL = -369.5262 VDWAALS = -326.1580 EELEC = -969.6596 EGB = -2242.4595 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24600 TIME(PS) = 24.600 TEMP(K) = 301.01 PRESS = 0.0 Etot = -2182.6459 EKtot = 570.6479 EPtot = -2753.2939 BOND = 227.7169 ANGLE = 333.6885 DIHED = 447.0670 1-4 NB = 148.2904 1-4 EEL = -369.8625 VDWAALS = -322.5139 EELEC = -1049.3115 EGB = -2168.3686 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24700 TIME(PS) = 24.700 TEMP(K) = 291.86 PRESS = 0.0 Etot = -2168.6239 EKtot = 553.3062 EPtot = -2721.9300 BOND = 233.1130 ANGLE = 346.6358 DIHED = 446.5347 1-4 NB = 160.1206 1-4 EEL = -348.5699 VDWAALS = -328.0814 EELEC = -1214.0350 EGB = -2017.6477 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24800 TIME(PS) = 24.800 TEMP(K) = 295.55 PRESS = 0.0 Etot = -2159.2703 EKtot = 560.2969 EPtot = -2719.5672 BOND = 249.6630 ANGLE = 352.2617 DIHED = 445.7311 1-4 NB = 151.5548 1-4 EEL = -373.6213 VDWAALS = -332.6224 EELEC = -885.3109 EGB = -2327.2231 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24900 TIME(PS) = 24.900 TEMP(K) = 297.31 PRESS = 0.0 Etot = -2161.9111 EKtot = 563.6436 EPtot = -2725.5547 BOND = 242.0792 ANGLE = 343.7910 DIHED = 436.0603 1-4 NB = 158.3927 1-4 EEL = -359.0218 VDWAALS = -318.4714 EELEC = -1357.4143 EGB = -1870.9704 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.7277 KE Rot = 0.5884 C.O.M. Vel = 0.015533 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 25000 TIME(PS) = 25.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -2172.7083 EKto