------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 08/13/2004 at 17:55:12 [-O]verwriting output File Assignments: | MDIN: anneal.in | MDOUT: anneal2.gb.out |INPCRD: min3.gb.rst | PARM: vac.prmtop |RESTRT: anneal2.gb.rst | REFC: refc | MDVEL: mdvel | MDEN: anneal.gb.en | MDCRD: anneal.gb.crd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: simulated annealing for 20ps without restraints &cntrl nstlim=20000, imin=0, ntx=1, nmropt=1, ntb=0, ntpr=100, ntwr=1000, ntwx=100,ntwe=100, igb=2, saltcon=0.2, cut=15, scee=1.2, ntt=3, gamma_ln=1, dt=0.001, ntc=2, ntf=2, vlimit=30, / &ewald eedmeth=5, / #simple simulated annealing script #from steps 0 to 9000, heat from 300 to 700k #from steps 9001 to 12000,maintain at 700K #from steps 12001 to 20000, re-cool from 700 to 0K &wt type='TEMP0', istep1=0, istep2=5000, value1=600.0, value2=600.0 / &wt type='TEMP0', istep1=5001, istep2=18000, value1=600.0, value2=100.0 / &wt type='TEMP0', istep1=18001, istep2=20000, value1=0.0, value2=0.0 / #strength for temperature coupling: #steps 0 to 12000:tight coupling for heating and equilibration #steps 12001 to 18000:slow cooling phase #steps 18001 to 19000:somewhat faster cooling #steps 19001 to 20000:fast cooling,like a minimization &wt type='TAUTP', istep1=0, istep2=5000, value1=0.4, value2=0.4, / &wt type='TAUTP', istep1=5001, istep2=18000, value1=5.0, value2=5.0, / &wt type='TAUTP', istep1=18001, istep2=19000, value1=1.0, value2=1.0, / &wt type='TAUTP', istep1=19001, istep2=20000, value1=0.1, value2=0.05, / &wt type='END' / &rst iat(1)=0, / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: SGIFFT | New format PARM file being parsed. | Version = 1.000 Date = 08/12/04 Time = 09:41:29 NATOM = 8722 NTYPES = 14 NBONH = 4325 MBONA = 4510 NTHETH = 9842 MTHETA = 6131 NPHIH = 18638 MPHIA = 13130 NHPARM = 0 NPARM = 0 NNB = 48232 NRES = 559 NBONA = 4510 NTHETA = 6131 NPHIA = 13130 NUMBND = 42 NUMANG = 92 NPTRA = 47 NATYP = 29 NPHB = 0 IFBOX = 0 NMXRS = 25 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 218511 | Hollerith 52893 | Integer 471851 | Max Pairs 1 | Max Rstack 1 | Max Istack 1 | Total 3756 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 1 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 100, ntrx = 1, ntwr = 1000 iwrap = 0, ntwx = 100, ntwv = 0, ntwe = 100 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 0, igb = 2, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 15.00000, intdiel = 1.00000 saltcon = 0.20000, offset = 0.09000, gbalpha= 0.80000 gbbeta = 0.00000, gbgamma = 2.90912, 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 = 20000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 30.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 0.00000, gamma_ln= 1.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 NMR refinement options: iscale = 0, noeskp = 1, ipnlty = 1, mxsub = 1 scalm = 100.00000, pencut = 0.10000, tausw = 0.10000 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: TEMP0 0 5000 600.000000 600.000000 0 0 TEMP0 5001 18000 600.000000 100.000000 0 0 TEMP0 18001 20000 0.000000 0.000000 0 0 TAUTP 0 5000 0.400000 0.400000 0 0 TAUTP 5001 18000 5.000000 5.000000 0 0 TAUTP 18001 19000 1.000000 1.000000 0 0 TAUTP 19001 20000 0.100000 0.050000 0 0 RESTRAINTS: No valid redirection requests found ** No restraint defined ** Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -13589.4378 EKtot = 0.0000 EPtot = -13589.4378 BOND = 286.9828 ANGLE = 1148.8248 DIHED = 5031.6161 1-4 NB = 1551.2698 1-4 EEL = 24870.3186 VDWAALS = -2927.1197 EELEC = -33209.9416 EGB = -10341.3886 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 30.86 PRESS = 0.0 Etot = -12308.0084 EKtot = 669.5813 EPtot = -12977.5897 BOND = 419.3565 ANGLE = 1459.4582 DIHED = 5117.3918 1-4 NB = 1566.5683 1-4 EEL = 24883.2647 VDWAALS = -2911.3186 EELEC = -33019.2633 EGB = -10493.0471 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 58.33 PRESS = 0.0 Etot = -11174.4622 EKtot = 1265.3795 EPtot = -12439.8416 BOND = 554.1426 ANGLE = 1752.2278 DIHED = 5202.5686 1-4 NB = 1582.5369 1-4 EEL = 24834.7579 VDWAALS = -2888.2442 EELEC = -33385.6500 EGB = -10092.1812 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 81.83 PRESS = 0.0 Etot = -10176.1664 EKtot = 1775.4026 EPtot = -11951.5691 BOND = 678.0475 ANGLE = 2008.9547 DIHED = 5255.7935 1-4 NB = 1608.4275 1-4 EEL = 24841.5819 VDWAALS = -2860.2642 EELEC = -33552.3875 EGB = -9931.7223 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 105.41 PRESS = 0.0 Etot = -9263.7600 EKtot = 2286.9273 EPtot = -11550.6872 BOND = 763.6849 ANGLE = 2243.3410 DIHED = 5340.7716 1-4 NB = 1616.4968 1-4 EEL = 24742.2366 VDWAALS = -2822.6583 EELEC = -33153.8560 EGB = -10280.7038 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 124.69 PRESS = 0.0 Etot = -8438.0976 EKtot = 2705.1002 EPtot = -11143.1978 BOND = 871.6305 ANGLE = 2462.3297 DIHED = 5378.6856 1-4 NB = 1629.4913 1-4 EEL = 24768.4865 VDWAALS = -2802.3938 EELEC = -33558.6539 EGB = -9892.7737 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 141.66 PRESS = 0.0 Etot = -7698.9792 EKtot = 3073.2597 EPtot = -10772.2389 BOND = 948.9499 ANGLE = 2693.7557 DIHED = 5417.2324 1-4 NB = 1660.2443 1-4 EEL = 24718.4002 VDWAALS = -2776.1266 EELEC = -33291.0706 EGB = -10143.6242 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 158.05 PRESS = 0.0 Etot = -7005.3035 EKtot = 3428.8344 EPtot = -10434.1379 BOND = 997.2891 ANGLE = 2856.6699 DIHED = 5464.0396 1-4 NB = 1673.0997 1-4 EEL = 24728.6371 VDWAALS = -2751.4879 EELEC = -33614.9443 EGB = -9787.4412 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 171.93 PRESS = 0.0 Etot = -6420.9669 EKtot = 3730.0169 EPtot = -10150.9838 BOND = 1082.0726 ANGLE = 3022.6969 DIHED = 5494.8893 1-4 NB = 1673.2625 1-4 EEL = 24693.9299 VDWAALS = -2712.3701 EELEC = -33277.8800 EGB = -10127.5849 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 900 TIME(PS) = 0.900 TEMP(K) = 187.30 PRESS = 0.0 Etot = -5832.8073 EKtot = 4063.4304 EPtot = -9896.2376 BOND = 1098.0976 ANGLE = 3240.6639 DIHED = 5523.0341 1-4 NB = 1670.3771 1-4 EEL = 24700.5847 VDWAALS = -2711.1381 EELEC = -32847.6855 EGB = -10570.1714 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 0.3291 KE Rot = 0.6048 C.O.M. Vel = 0.003249 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) = 194.18 PRESS = 0.0 Etot = -5368.5374 EKtot = 4212.6646 EPtot = -9581.2020 BOND = 1223.8912 ANGLE = 3347.3404 DIHED = 5547.4512 1-4 NB = 1681.6480 1-4 EEL = 24692.7663 VDWAALS = -2690.9638 EELEC = -32731.9835 EGB = -10651.3518 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1100 TIME(PS) = 1.100 TEMP(K) = 210.23 PRESS = 0.0 Etot = -4887.7232 EKtot = 4561.0478 EPtot = -9448.7710 BOND = 1266.8514 ANGLE = 3373.7353 DIHED = 5605.4481 1-4 NB = 1695.0535 1-4 EEL = 24682.8338 VDWAALS = -2655.8880 EELEC = -33140.8898 EGB = -10275.9153 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 214.09 PRESS = 0.0 Etot = -4494.1247 EKtot = 4644.8213 EPtot = -9138.9460 BOND = 1321.1901 ANGLE = 3645.0995 DIHED = 5615.7094 1-4 NB = 1678.7148 1-4 EEL = 24615.8519 VDWAALS = -2661.8935 EELEC = -32374.3339 EGB = -10979.2842 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1300 TIME(PS) = 1.300 TEMP(K) = 225.29 PRESS = 0.0 Etot = -4088.2376 EKtot = 4887.6532 EPtot = -8975.8908 BOND = 1381.1744 ANGLE = 3661.5927 DIHED = 5652.8710 1-4 NB = 1699.2541 1-4 EEL = 24689.9090 VDWAALS = -2656.0110 EELEC = -32577.3008 EGB = -10827.3802 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 230.70 PRESS = 0.0 Etot = -3776.9505 EKtot = 5005.1045 EPtot = -8782.0550 BOND = 1429.1757 ANGLE = 3738.4912 DIHED = 5683.0871 1-4 NB = 1719.7421 1-4 EEL = 24676.8999 VDWAALS = -2633.1053 EELEC = -32447.0914 EGB = -10949.2543 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1500 TIME(PS) = 1.500 TEMP(K) = 236.98 PRESS = 0.0 Etot = -3518.1292 EKtot = 5141.2450 EPtot = -8659.3741 BOND = 1429.2367 ANGLE = 3800.2943 DIHED = 5672.7517 1-4 NB = 1747.3643 1-4 EEL = 24766.5114 VDWAALS = -2607.2182 EELEC = -32709.9482 EGB = -10758.3661 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 245.72 PRESS = 0.0 Etot = -3239.9826 EKtot = 5330.8698 EPtot = -8570.8524 BOND = 1473.6201 ANGLE = 3881.5090 DIHED = 5681.6300 1-4 NB = 1727.2672 1-4 EEL = 24619.0357 VDWAALS = -2566.7511 EELEC = -33001.4632 EGB = -10385.7002 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1700 TIME(PS) = 1.700 TEMP(K) = 249.98 PRESS = 0.0 Etot = -3065.3191 EKtot = 5423.4173 EPtot = -8488.7363 BOND = 1537.4213 ANGLE = 3884.7315 DIHED = 5731.9525 1-4 NB = 1708.9571 1-4 EEL = 24696.7340 VDWAALS = -2580.3659 EELEC = -32923.7632 EGB = -10544.4037 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) = 252.32 PRESS = 0.0 Etot = -2840.1143 EKtot = 5474.0367 EPtot = -8314.1511 BOND = 1469.5813 ANGLE = 4025.7164 DIHED = 5757.5452 1-4 NB = 1747.9848 1-4 EEL = 24669.6063 VDWAALS = -2575.4267 EELEC = -32175.9956 EGB = -11233.1628 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1900 TIME(PS) = 1.900 TEMP(K) = 258.47 PRESS = 0.0 Etot = -2635.0263 EKtot = 5607.4424 EPtot = -8242.4688 BOND = 1483.8505 ANGLE = 4080.8251 DIHED = 5765.7336 1-4 NB = 1739.3445 1-4 EEL = 24675.4291 VDWAALS = -2581.2044 EELEC = -32853.4872 EGB = -10552.9600 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 0.9987 KE Rot = 0.0690 C.O.M. Vel = 0.005659 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) = 263.19 PRESS = 0.0 Etot = -2518.9218 EKtot = 5709.8462 EPtot = -8228.7680 BOND = 1570.2530 ANGLE = 4024.7123 DIHED = 5770.0754 1-4 NB = 1759.0657 1-4 EEL = 24603.4342 VDWAALS = -2547.3031 EELEC = -32890.0125 EGB = -10518.9930 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2100 TIME(PS) = 2.100 TEMP(K) = 264.40 PRESS = 0.0 Etot = -2401.0598 EKtot = 5736.2628 EPtot = -8137.3227 BOND = 1536.9201 ANGLE = 4130.4921 DIHED = 5781.5506 1-4 NB = 1757.9675 1-4 EEL = 24721.7135 VDWAALS = -2557.9850 EELEC = -32655.4690 EGB = -10852.5126 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) = 268.53 PRESS = 0.0 Etot = -2252.7369 EKtot = 5825.8282 EPtot = -8078.5651 BOND = 1621.7483 ANGLE = 4134.1233 DIHED = 5776.5614 1-4 NB = 1760.9881 1-4 EEL = 24581.1124 VDWAALS = -2570.0501 EELEC = -33058.4168 EGB = -10324.6317 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2300 TIME(PS) = 2.300 TEMP(K) = 270.29 PRESS = 0.0 Etot = -2113.8858 EKtot = 5863.8834 EPtot = -7977.7692 BOND = 1618.2174 ANGLE = 4164.3670 DIHED = 5830.4341 1-4 NB = 1757.7382 1-4 EEL = 24644.3607 VDWAALS = -2581.0168 EELEC = -32909.2435 EGB = -10502.6263 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) = 275.27 PRESS = 0.0 Etot = -1989.6164 EKtot = 5972.0066 EPtot = -7961.6230 BOND = 1596.2414 ANGLE = 4176.8997 DIHED = 5826.1774 1-4 NB = 1748.2288 1-4 EEL = 24625.6458 VDWAALS = -2553.7396 EELEC = -33019.6836 EGB = -10361.3930 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2500 TIME(PS) = 2.500 TEMP(K) = 279.95 PRESS = 0.0 Etot = -1844.3703 EKtot = 6073.5692 EPtot = -7917.9395 BOND = 1592.5414 ANGLE = 4221.5444 DIHED = 5797.1628 1-4 NB = 1780.3502 1-4 EEL = 24639.1507 VDWAALS = -2527.7217 EELEC = -33269.9604 EGB = -10151.0068 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) = 280.72 PRESS = 0.0 Etot = -1699.0835 EKtot = 6090.2123 EPtot = -7789.2958 BOND = 1664.7854 ANGLE = 4255.1192 DIHED = 5861.3885 1-4 NB = 1750.1402 1-4 EEL = 24646.0497 VDWAALS = -2547.1146 EELEC = -32750.8100 EGB = -10668.8542 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2700 TIME(PS) = 2.700 TEMP(K) = 284.29 PRESS = 0.0 Etot = -1629.2138 EKtot = 6167.6999 EPtot = -7796.9137 BOND = 1625.6663 ANGLE = 4351.8610 DIHED = 5825.4446 1-4 NB = 1759.8056 1-4 EEL = 24685.9868 VDWAALS = -2572.5342 EELEC = -33240.7390 EGB = -10232.4048 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) = 286.99 PRESS = 0.0 Etot = -1476.1637 EKtot = 6226.2593 EPtot = -7702.4230 BOND = 1620.9118 ANGLE = 4362.7429 DIHED = 5840.5709 1-4 NB = 1771.2371 1-4 EEL = 24687.1420 VDWAALS = -2554.5525 EELEC = -33004.7066 EGB = -10425.7685 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2900 TIME(PS) = 2.900 TEMP(K) = 286.53 PRESS = 0.0 Etot = -1367.3507 EKtot = 6216.3258 EPtot = -7583.6764 BOND = 1641.5916 ANGLE = 4473.4176 DIHED = 5872.4183 1-4 NB = 1759.6280 1-4 EEL = 24612.5097 VDWAALS = -2565.6519 EELEC = -33033.8477 EGB = -10343.7420 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 0.5721 KE Rot = 2.8225 C.O.M. Vel = 0.004283 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) = 291.22 PRESS = 0.0 Etot = -1392.5972 EKtot = 6318.1196 EPtot = -7710.7168 BOND = 1703.7392 ANGLE = 4335.7748 DIHED = 5820.7165 1-4 NB = 1779.2061 1-4 EEL = 24577.8128 VDWAALS = -2562.8941 EELEC = -32894.9923 EGB = -10470.0798 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3100 TIME(PS) = 3.100 TEMP(K) = 290.83 PRESS = 0.0 Etot = -1280.6250 EKtot = 6309.5556 EPtot = -7590.1806 BOND = 1656.6126 ANGLE = 4441.7428 DIHED = 5875.5297 1-4 NB = 1783.8010 1-4 EEL = 24695.7478 VDWAALS = -2539.1642 EELEC = -32891.7790 EGB = -10612.6713 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) = 291.92 PRESS = 0.0 Etot = -1269.4045 EKtot = 6333.1669 EPtot = -7602.5714 BOND = 1727.3256 ANGLE = 4387.7782 DIHED = 5866.7833 1-4 NB = 1755.5937 1-4 EEL = 24631.1322 VDWAALS = -2539.3429 EELEC = -32981.9918 EGB = -10449.8497 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3300 TIME(PS) = 3.300 TEMP(K) = 292.43 PRESS = 0.0 Etot = -1254.7779 EKtot = 6344.3086 EPtot = -7599.0866 BOND = 1704.3986 ANGLE = 4413.9244 DIHED = 5815.6968 1-4 NB = 1777.3789 1-4 EEL = 24625.7352 VDWAALS = -2523.7126 EELEC = -33093.9958 EGB = -10318.5120 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) = 294.07 PRESS = 0.0 Etot = -1224.5972 EKtot = 6379.9244 EPtot = -7604.5216 BOND = 1685.0531 ANGLE = 4455.6542 DIHED = 5839.8400 1-4 NB = 1748.5409 1-4 EEL = 24574.9201 VDWAALS = -2519.5731 EELEC = -32447.2135 EGB = -10941.7434 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3500 TIME(PS) = 3.500 TEMP(K) = 291.53 PRESS = 0.0 Etot = -1249.5936 EKtot = 6324.6950 EPtot = -7574.2887 BOND = 1703.6652 ANGLE = 4483.2150 DIHED = 5807.4508 1-4 NB = 1770.6770 1-4 EEL = 24547.3168 VDWAALS = -2516.6226 EELEC = -32631.4137 EGB = -10738.5770 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) = 289.77 PRESS = 0.0 Etot = -1246.6101 EKtot = 6286.5992 EPtot = -7533.2093 BOND = 1679.7116 ANGLE = 4451.7999 DIHED = 5833.6456 1-4 NB = 1788.8139 1-4 EEL = 24627.8224 VDWAALS = -2539.7525 EELEC = -32346.8790 EGB = -11028.3712 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3700 TIME(PS) = 3.700 TEMP(K) = 295.47 PRESS = 0.0 Etot = -1245.3014 EKtot = 6410.2489 EPtot = -7655.5503 BOND = 1743.7063 ANGLE = 4314.1686 DIHED = 5845.4121 1-4 NB = 1788.3621 1-4 EEL = 24587.2031 VDWAALS = -2552.5978 EELEC = -32660.7496 EGB = -10721.0551 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) = 292.86 PRESS = 0.0 Etot = -1158.2678 EKtot = 6353.6934 EPtot = -7511.9612 BOND = 1706.2505 ANGLE = 4437.0281 DIHED = 5859.8137 1-4 NB = 1784.9672 1-4 EEL = 24637.9191 VDWAALS = -2562.5435 EELEC = -32712.4442 EGB = -10662.9520 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3900 TIME(PS) = 3.900 TEMP(K) = 293.85 PRESS = 0.0 Etot = -1176.9686 EKtot = 6375.0928 EPtot = -7552.0614 BOND = 1715.7944 ANGLE = 4419.7932 DIHED = 5865.8759 1-4 NB = 1771.8882 1-4 EEL = 24705.0619 VDWAALS = -2559.1204 EELEC = -32292.2387 EGB = -11179.1158 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 1.0524 KE Rot = 0.7834 C.O.M. Vel = 0.005809 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) = 291.83 PRESS = 0.0 Etot = -1182.1882 EKtot = 6331.3752 EPtot = -7513.5633 BOND = 1688.1130 ANGLE = 4505.3633 DIHED = 5867.1001 1-4 NB = 1767.7162 1-4 EEL = 24613.8602 VDWAALS = -2557.1153 EELEC = -32223.1308 EGB = -11175.4701 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4100 TIME(PS) = 4.100 TEMP(K) = 293.97 PRESS = 0.0 Etot = -1145.7804 EKtot = 6377.8201 EPtot = -7523.6005 BOND = 1661.6960 ANGLE = 4403.2343 DIHED = 5877.3240 1-4 NB = 1815.4199 1-4 EEL = 24668.5042 VDWAALS = -2537.7109 EELEC = -33106.0710 EGB = -10305.9969 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) = 295.93 PRESS = 0.0 Etot = -1119.9096 EKtot = 6420.3380 EPtot = -7540.2477 BOND = 1729.4693 ANGLE = 4508.3906 DIHED = 5889.1215 1-4 NB = 1746.2735 1-4 EEL = 24563.4539 VDWAALS = -2616.1596 EELEC = -33300.0621 EGB = -10060.7348 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4300 TIME(PS) = 4.300 TEMP(K) = 297.04 PRESS = 0.0 Etot = -1082.8966 EKtot = 6444.3021 EPtot = -7527.1987 BOND = 1711.1794 ANGLE = 4387.0201 DIHED = 5898.3569 1-4 NB = 1800.1165 1-4 EEL = 24710.3300 VDWAALS = -2551.8601 EELEC = -33147.5605 EGB = -10334.7808 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) = 293.50 PRESS = 0.0 Etot = -1081.1545 EKtot = 6367.5321 EPtot = -7448.6865 BOND = 1767.4986 ANGLE = 4494.0853 DIHED = 5855.4379 1-4 NB = 1772.9566 1-4 EEL = 24667.2492 VDWAALS = -2560.4224 EELEC = -32818.3638 EGB = -10627.1279 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4500 TIME(PS) = 4.500 TEMP(K) = 299.01 PRESS = 0.0 Etot = -1041.5054 EKtot = 6487.1059 EPtot = -7528.6113 BOND = 1734.6522 ANGLE = 4459.3971 DIHED = 5884.4549 1-4 NB = 1756.5821 1-4 EEL = 24616.5712 VDWAALS = -2547.3208 EELEC = -33016.0714 EGB = -10416.8767 RESTRAINT = 0.0000 ------------------------------------------------------------------------------