------------------------------------------------------- Amber 22 PMEMD 2022 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 22 | Compiled date/time: Fri Apr 15 02:06:37 2022 | Run on 12/09/2022 at 20:14:08 | Executable path: pmemd.cuda | Working directory: /smb/zhangxh/AmberTutorial/01 | Hostname: Unknown [-O]verwriting output File Assignments: | MDIN: heat.in | MDOUT: heat.out | INPCRD: min.rst | PARM: prmtop | RESTRT: heat.rst | REFC: min.rst | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd | MDINFO: mdinfo | MDFRC: mdfrc Here is the input file: Heat &cntrl imin=0, ntx=1, irest=0, nstlim=10000, dt=0.002, ntf=2, ntc=2, tempi=0.0, temp0=300.0, ntpr=100, ntwx=100, cut=8.0, ntb=1, ntp=0, ntt=3, gamma_ln=2.0, nmropt=1, ig=-1, / &wt type='TEMP0', istep1=0, istep2=9000, value1=0.0, value2=300.0 / &wt type='TEMP0', istep1=9001, istep2=10000, value1=300.0, value2=300.0 / &wt type='END' / Note: ig = -1. Setting random seed to 501387 based on wallclock time in microseconds. | irandom = 1, using AMBER's internal random number generator (default). |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | Version 18.0.0 | | 03/25/2018 | | Implementation by: | Ross C. Walker (SDSC) | Scott Le Grand (nVIDIA) | | Version 18 performance extensions by: | David Cerutti (Rutgers) | | Precision model in use: | [SPFP] - Single Precision Forces, 64-bit Fixed Point | Accumulation. (Default) | |-------------------------------------------------------- |----------------- CITATION INFORMATION ----------------- | | When publishing work that utilized the CUDA version | of AMBER, please cite the following in addition to | the regular AMBER citations: | | - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan | Poole; Scott Le Grand; Ross C. Walker "Routine | microsecond molecular dynamics simulations with | AMBER - Part II: Particle Mesh Ewald", J. Chem. | Theory Comput., 2013, 9 (9), pp3878-3888, | DOI: 10.1021/ct400314y. | | - Andreas W. Goetz; Mark J. Williamson; Dong Xu; | Duncan Poole; Scott Le Grand; Ross C. Walker | "Routine microsecond molecular dynamics simulations | with AMBER - Part I: Generalized Born", J. Chem. | Theory Comput., 2012, 8 (5), pp1542-1555. | | - Scott Le Grand; Andreas W. Goetz; Ross C. Walker | "SPFP: Speed without compromise - a mixed precision | model for GPU accelerated molecular dynamics | simulations.", Comp. Phys. Comm., 2013, 184 | pp374-380, DOI: 10.1016/j.cpc.2012.09.022 | |-------------------------------------------------------- |------------------- GPU DEVICE INFO -------------------- | | CUDA_VISIBLE_DEVICES: 0 | CUDA Capable Devices Detected: 1 | CUDA Device ID in use: 0 | CUDA Device Name: NVIDIA GeForce RTX 4090 | CUDA Device Global Mem Size: 24255 MB | CUDA Device Num Multiprocessors: 128 | CUDA Device Core Freq: 2.52 GHz | |-------------------------------------------------------- | Conditional Compilation Defines Used: | PUBFFT | BINTRAJ | CUDA | EMIL | Largest sphere to fit in unit cell has radius = 16.635 | New format PARM file being parsed. | Version = 1.000 Date = 12/09/22 Time = 15:53:52 | Note: 1-4 EEL scale factors are being read from the topology file. | Note: 1-4 VDW scale factors are being read from the topology file. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting box info from netcdf restart file NATOM = 4307 NTYPES = 11 NBONH = 4263 MBONA = 43 NTHETH = 117 MTHETA = 55 NPHIH = 202 MPHIA = 166 NHPARM = 0 NPARM = 0 NNB = 6121 NRES = 1411 NBONA = 43 NTHETA = 55 NPHIA = 166 NUMBND = 30 NUMANG = 59 NPTRA = 51 NATYP = 18 NPHB = 0 IFBOX = 1 NMXRS = 22 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 9 10 7 | Direct force subcell size = 4.5693 4.5969 4.7528 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 0, nmropt = 1 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 100, ntrx = 1, ntwr = 10000 iwrap = 0, ntwx = 100, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 10000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Langevin dynamics temperature regulation: ig = 501387 temp0 = 300.00000, tempi = 0.00000, gamma_ln= 2.00000 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 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 100 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 41.123 Box Y = 45.969 Box Z = 33.270 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 48 NFFT2 = 48 NFFT3 = 36 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 0.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: TEMP0 0 9000 0.000000 300.000000 0 0 TEMP0 9001 10000 300.000000 300.000000 0 0 RESTRAINTS: ** No restraint defined ** Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 1404 Sum of charges from parm topology file = -0.00000000 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 240730 | Integers 126233 | Nonbonded Pairs Initial Allocation: 719376 | GPU memory information (estimate): | KB of GPU memory in use: 41853 | KB of CPU memory in use: 23223 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -18484.0791 EKtot = 0.0000 EPtot = -18484.0791 BOND = 2.1622 ANGLE = 4.7695 DIHED = 16.9096 UB = 0.0000 IMP = 0.0000 CMAP = 0.5306 1-4 NB = 13.7774 1-4 EEL = 342.3159 VDWAALS = 3851.8227 EELEC = -22716.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = 10.25 PRESS = 0.0 Etot = -15765.3758 EKtot = 88.1856 EPtot = -15853.5615 BOND = 2.1205 ANGLE = 5.4510 DIHED = 16.6071 UB = 0.0000 IMP = 0.0000 CMAP = 0.5805 1-4 NB = 13.7585 1-4 EEL = 342.0473 VDWAALS = 2901.2950 EELEC = -19135.4213 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 13.14 PRESS = 0.0 Etot = -15813.9894 EKtot = 113.0726 EPtot = -15927.0620 BOND = 2.6207 ANGLE = 6.9010 DIHED = 17.0983 UB = 0.0000 IMP = 0.0000 CMAP = 1.0172 1-4 NB = 13.4564 1-4 EEL = 341.1900 VDWAALS = 3184.7697 EELEC = -19494.1154 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 300 TIME(PS) = 0.600 TEMP(K) = 14.65 PRESS = 0.0 Etot = -15856.1814 EKtot = 125.9942 EPtot = -15982.1756 BOND = 2.4337 ANGLE = 7.2858 DIHED = 18.1239 UB = 0.0000 IMP = 0.0000 CMAP = 1.1184 1-4 NB = 14.1039 1-4 EEL = 341.6086 VDWAALS = 3227.5446 EELEC = -19594.3945 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 16.22 PRESS = 0.0 Etot = -15879.3190 EKtot = 139.5504 EPtot = -16018.8694 BOND = 2.6095 ANGLE = 7.9601 DIHED = 18.5255 UB = 0.0000 IMP = 0.0000 CMAP = 1.2372 1-4 NB = 13.8805 1-4 EEL = 341.5934 VDWAALS = 3298.4000 EELEC = -19703.0755 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 16.99 PRESS = 0.0 Etot = -15893.2916 EKtot = 146.1338 EPtot = -16039.4254 BOND = 2.4990 ANGLE = 8.0719 DIHED = 19.4509 UB = 0.0000 IMP = 0.0000 CMAP = 1.0460 1-4 NB = 14.2603 1-4 EEL = 340.6381 VDWAALS = 3335.1796 EELEC = -19760.5714 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 18.66 PRESS = 0.0 Etot = -15890.9438 EKtot = 160.5355 EPtot = -16051.4793 BOND = 2.3300 ANGLE = 8.7029 DIHED = 20.0055 UB = 0.0000 IMP = 0.0000 CMAP = 1.2706 1-4 NB = 14.2662 1-4 EEL = 341.8393 VDWAALS = 3336.5868 EELEC = -19776.4806 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 700 TIME(PS) = 1.400 TEMP(K) = 21.53 PRESS = 0.0 Etot = -15875.9438 EKtot = 185.1834 EPtot = -16061.1271 BOND = 2.6091 ANGLE = 9.9577 DIHED = 19.8567 UB = 0.0000 IMP = 0.0000 CMAP = 1.1748 1-4 NB = 14.1453 1-4 EEL = 340.2655 VDWAALS = 3307.9247 EELEC = -19757.0610 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 800 TIME(PS) = 1.600 TEMP(K) = 23.41 PRESS = 0.0 Etot = -15862.6822 EKtot = 201.3626 EPtot = -16064.0449 BOND = 3.3372 ANGLE = 9.9239 DIHED = 20.2629 UB = 0.0000 IMP = 0.0000 CMAP = 1.0627 1-4 NB = 13.7289 1-4 EEL = 341.5299 VDWAALS = 3298.8667 EELEC = -19752.7570 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 900 TIME(PS) = 1.800 TEMP(K) = 25.30 PRESS = 0.0 Etot = -15836.7683 EKtot = 217.6052 EPtot = -16054.3735 BOND = 2.7482 ANGLE = 10.0550 DIHED = 21.1533 UB = 0.0000 IMP = 0.0000 CMAP = 0.8163 1-4 NB = 14.0308 1-4 EEL = 341.4393 VDWAALS = 3309.2464 EELEC = -19753.8628 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 28.25 PRESS = 0.0 Etot = -15797.5273 EKtot = 243.0591 EPtot = -16040.5864 BOND = 3.8912 ANGLE = 9.9989 DIHED = 20.4325 UB = 0.0000 IMP = 0.0000 CMAP = 1.2438 1-4 NB = 14.9089 1-4 EEL = 342.3513 VDWAALS = 3239.3399 EELEC = -19672.7528 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1100 TIME(PS) = 2.200 TEMP(K) = 31.37 PRESS = 0.0 Etot = -15758.8692 EKtot = 269.9017 EPtot = -16028.7709 BOND = 4.1324 ANGLE = 11.3207 DIHED = 20.6668 UB = 0.0000 IMP = 0.0000 CMAP = 2.2685 1-4 NB = 14.1254 1-4 EEL = 339.0698 VDWAALS = 3246.3822 EELEC = -19666.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1200 TIME(PS) = 2.400 TEMP(K) = 34.27 PRESS = 0.0 Etot = -15714.1839 EKtot = 294.8451 EPtot = -16009.0289 BOND = 3.9386 ANGLE = 12.0308 DIHED = 20.8170 UB = 0.0000 IMP = 0.0000 CMAP = 2.0163 1-4 NB = 14.2906 1-4 EEL = 341.9076 VDWAALS = 3239.9597 EELEC = -19643.9895 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1300 TIME(PS) = 2.600 TEMP(K) = 37.31 PRESS = 0.0 Etot = -15665.4817 EKtot = 320.9324 EPtot = -15986.4141 BOND = 3.6315 ANGLE = 12.5783 DIHED = 19.2729 UB = 0.0000 IMP = 0.0000 CMAP = 1.6792 1-4 NB = 14.0333 1-4 EEL = 343.2805 VDWAALS = 3233.0972 EELEC = -19613.9869 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 41.08 PRESS = 0.0 Etot = -15626.4550 EKtot = 353.3615 EPtot = -15979.8165 BOND = 4.1145 ANGLE = 12.2518 DIHED = 19.6804 UB = 0.0000 IMP = 0.0000 CMAP = 0.9049 1-4 NB = 14.4176 1-4 EEL = 343.0713 VDWAALS = 3239.3390 EELEC = -19613.5960 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1500 TIME(PS) = 3.000 TEMP(K) = 44.32 PRESS = 0.0 Etot = -15579.9116 EKtot = 381.2927 EPtot = -15961.2043 BOND = 4.9852 ANGLE = 11.5989 DIHED = 20.1529 UB = 0.0000 IMP = 0.0000 CMAP = 1.2602 1-4 NB = 14.8257 1-4 EEL = 342.0350 VDWAALS = 3233.9514 EELEC = -19590.0136 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 46.81 PRESS = 0.0 Etot = -15531.5094 EKtot = 402.6850 EPtot = -15934.1945 BOND = 4.0215 ANGLE = 14.5185 DIHED = 20.2176 UB = 0.0000 IMP = 0.0000 CMAP = 1.0884 1-4 NB = 14.6177 1-4 EEL = 336.9951 VDWAALS = 3232.0155 EELEC = -19557.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1700 TIME(PS) = 3.400 TEMP(K) = 50.55 PRESS = 0.0 Etot = -15483.2169 EKtot = 434.8609 EPtot = -15918.0778 BOND = 4.0886 ANGLE = 14.1813 DIHED = 19.9095 UB = 0.0000 IMP = 0.0000 CMAP = 1.4413 1-4 NB = 15.1669 1-4 EEL = 341.3596 VDWAALS = 3182.7455 EELEC = -19496.9706 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 53.09 PRESS = 0.0 Etot = -15436.1000 EKtot = 456.7003 EPtot = -15892.8003 BOND = 4.8134 ANGLE = 12.5488 DIHED = 21.7533 UB = 0.0000 IMP = 0.0000 CMAP = 0.8550 1-4 NB = 15.2657 1-4 EEL = 342.6807 VDWAALS = 3188.6211 EELEC = -19479.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1900 TIME(PS) = 3.800 TEMP(K) = 57.07 PRESS = 0.0 Etot = -15400.9860 EKtot = 490.9392 EPtot = -15891.9253 BOND = 5.4617 ANGLE = 16.1898 DIHED = 19.3893 UB = 0.0000 IMP = 0.0000 CMAP = 1.5710 1-4 NB = 13.7357 1-4 EEL = 340.2546 VDWAALS = 3202.2723 EELEC = -19490.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 59.69 PRESS = 0.0 Etot = -15347.1822 EKtot = 513.4957 EPtot = -15860.6779 BOND = 4.7379 ANGLE = 14.8989 DIHED = 20.4631 UB = 0.0000 IMP = 0.0000 CMAP = 1.6975 1-4 NB = 12.8985 1-4 EEL = 337.7260 VDWAALS = 3194.4913 EELEC = -19447.5911 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2100 TIME(PS) = 4.200 TEMP(K) = 62.58 PRESS = 0.0 Etot = -15305.4650 EKtot = 538.3630 EPtot = -15843.8280 BOND = 4.5102 ANGLE = 15.4680 DIHED = 19.8199 UB = 0.0000 IMP = 0.0000 CMAP = 1.5379 1-4 NB = 13.6641 1-4 EEL = 340.0669 VDWAALS = 3230.4692 EELEC = -19469.3642 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2200 TIME(PS) = 4.400 TEMP(K) = 66.50 PRESS = 0.0 Etot = -15255.4946 EKtot = 572.0704 EPtot = -15827.5649 BOND = 5.2097 ANGLE = 15.0828 DIHED = 21.9880 UB = 0.0000 IMP = 0.0000 CMAP = 0.8337 1-4 NB = 13.8934 1-4 EEL = 338.8879 VDWAALS = 3200.7022 EELEC = -19424.1627 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2300 TIME(PS) = 4.600 TEMP(K) = 70.74 PRESS = 0.0 Etot = -15188.0401 EKtot = 608.5704 EPtot = -15796.6105 BOND = 5.1112 ANGLE = 14.9130 DIHED = 21.2240 UB = 0.0000 IMP = 0.0000 CMAP = 1.7445 1-4 NB = 14.0755 1-4 EEL = 335.3108 VDWAALS = 3165.3045 EELEC = -19354.2940 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2400 TIME(PS) = 4.800 TEMP(K) = 72.39 PRESS = 0.0 Etot = -15152.9544 EKtot = 622.7362 EPtot = -15775.6906 BOND = 5.8120 ANGLE = 16.6872 DIHED = 20.7346 UB = 0.0000 IMP = 0.0000 CMAP = 1.9892 1-4 NB = 13.6870 1-4 EEL = 336.7633 VDWAALS = 3125.7558 EELEC = -19297.1197 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 77.18 PRESS = 0.0 Etot = -15109.6595 EKtot = 663.9634 EPtot = -15773.6229 BOND = 8.3700 ANGLE = 19.1319 DIHED = 20.9328 UB = 0.0000 IMP = 0.0000 CMAP = 2.3617 1-4 NB = 12.4689 1-4 EEL = 332.9629 VDWAALS = 3086.0981 EELEC = -19255.9492 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2600 TIME(PS) = 5.200 TEMP(K) = 78.62 PRESS = 0.0 Etot = -15056.9958 EKtot = 676.3412 EPtot = -15733.3370 BOND = 4.1351 ANGLE = 17.1835 DIHED = 21.9022 UB = 0.0000 IMP = 0.0000 CMAP = 3.2470 1-4 NB = 14.9302 1-4 EEL = 339.2714 VDWAALS = 3112.0101 EELEC = -19246.0164 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2700 TIME(PS) = 5.400 TEMP(K) = 82.50 PRESS = 0.0 Etot = -14988.8395 EKtot = 709.7281 EPtot = -15698.5677 BOND = 7.2123 ANGLE = 20.7894 DIHED = 23.9344 UB = 0.0000 IMP = 0.0000 CMAP = 1.0662 1-4 NB = 12.8457 1-4 EEL = 334.9582 VDWAALS = 3115.4188 EELEC = -19214.7928 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2800 TIME(PS) = 5.600 TEMP(K) = 87.56 PRESS = 0.0 Etot = -14958.4720 EKtot = 753.2802 EPtot = -15711.7523 BOND = 5.5868 ANGLE = 18.5200 DIHED = 21.2342 UB = 0.0000 IMP = 0.0000 CMAP = 3.7438 1-4 NB = 15.2710 1-4 EEL = 342.5616 VDWAALS = 3050.8022 EELEC = -19169.4718 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2900 TIME(PS) = 5.800 TEMP(K) = 87.63 PRESS = 0.0 Etot = -14919.3844 EKtot = 753.8831 EPtot = -15673.2675 BOND = 5.3914 ANGLE = 20.0753 DIHED = 24.0984 UB = 0.0000 IMP = 0.0000 CMAP = 2.0454 1-4 NB = 13.8149 1-4 EEL = 335.3069 VDWAALS = 3042.3901 EELEC = -19116.3899 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 92.65 PRESS = 0.0 Etot = -14873.0737 EKtot = 797.0235 EPtot = -15670.0972 BOND = 6.1662 ANGLE = 21.5699 DIHED = 23.3615 UB = 0.0000 IMP = 0.0000 CMAP = 2.2014 1-4 NB = 13.8792 1-4 EEL = 336.2090 VDWAALS = 3037.5155 EELEC = -19110.9998 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3100 TIME(PS) = 6.200 TEMP(K) = 98.22 PRESS = 0.0 Etot = -14800.8401 EKtot = 844.9065 EPtot = -15645.7466 BOND = 6.2095 ANGLE = 18.4390 DIHED = 20.9732 UB = 0.0000 IMP = 0.0000 CMAP = 2.9962 1-4 NB = 14.1822 1-4 EEL = 337.5328 VDWAALS = 3102.6106 EELEC = -19148.6900 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3200 TIME(PS) = 6.400 TEMP(K) = 100.18 PRESS = 0.0 Etot = -14744.2175 EKtot = 861.8167 EPtot = -15606.0342 BOND = 5.4291 ANGLE = 22.0181 DIHED = 22.3868 UB = 0.0000 IMP = 0.0000 CMAP = 2.1274 1-4 NB = 13.8705 1-4 EEL = 336.0958 VDWAALS = 3091.5200 EELEC = -19099.4821 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3300 TIME(PS) = 6.600 TEMP(K) = 102.68 PRESS = 0.0 Etot = -14718.0490 EKtot = 883.3472 EPtot = -15601.3962 BOND = 7.5809 ANGLE = 19.2618 DIHED = 22.9645 UB = 0.0000 IMP = 0.0000 CMAP = 1.8966 1-4 NB = 14.9496 1-4 EEL = 342.4035 VDWAALS = 3066.5463 EELEC = -19076.9994 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3400 TIME(PS) = 6.800 TEMP(K) = 105.60 PRESS = 0.0 Etot = -14682.0874 EKtot = 908.4721 EPtot = -15590.5596 BOND = 6.1844 ANGLE = 21.6096 DIHED = 23.5449 UB = 0.0000 IMP = 0.0000 CMAP = 2.3250 1-4 NB = 15.0999 1-4 EEL = 342.1347 VDWAALS = 3012.0094 EELEC = -19013.4675 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3500 TIME(PS) = 7.000 TEMP(K) = 110.68 PRESS = 0.0 Etot = -14607.7029 EKtot = 952.1276 EPtot = -15559.8305 BOND = 4.6613 ANGLE = 21.4887 DIHED = 19.8579 UB = 0.0000 IMP = 0.0000 CMAP = 3.6201 1-4 NB = 13.9072 1-4 EEL = 341.2192 VDWAALS = 2945.1858 EELEC = -18909.7706 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3600 TIME(PS) = 7.200 TEMP(K) = 112.78 PRESS = 0.0 Etot = -14537.8119 EKtot = 970.2292 EPtot = -15508.0412 BOND = 6.5735 ANGLE = 20.3879 DIHED = 21.3794 UB = 0.0000 IMP = 0.0000 CMAP = 2.5580 1-4 NB = 15.1619 1-4 EEL = 341.3053 VDWAALS = 2952.1968 EELEC = -18867.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3700 TIME(PS) = 7.400 TEMP(K) = 118.17 PRESS = 0.0 Etot = -14463.6502 EKtot = 1016.5565 EPtot = -15480.2067 BOND = 7.3808 ANGLE = 20.9928 DIHED = 23.1501 UB = 0.0000 IMP = 0.0000 CMAP = 2.1412 1-4 NB = 14.3854 1-4 EEL = 339.9735 VDWAALS = 2940.0500 EELEC = -18828.2805 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3800 TIME(PS) = 7.600 TEMP(K) = 122.29 PRESS = 0.0 Etot = -14425.7560 EKtot = 1052.0358 EPtot = -15477.7917 BOND = 6.9692 ANGLE = 26.1147 DIHED = 23.9775 UB = 0.0000 IMP = 0.0000 CMAP = 1.8821 1-4 NB = 14.4450 1-4 EEL = 337.2442 VDWAALS = 3013.5548 EELEC = -18901.9792 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3900 TIME(PS) = 7.800 TEMP(K) = 123.10 PRESS = 0.0 Etot = -14370.5326 EKtot = 1058.9993 EPtot = -15429.5319 BOND = 6.9945 ANGLE = 24.0419 DIHED = 25.0188 UB = 0.0000 IMP = 0.0000 CMAP = 3.0494 1-4 NB = 16.3312 1-4 EEL = 337.3550 VDWAALS = 2995.2730 EELEC = -18837.5955 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 128.87 PRESS = 0.0 Etot = -14316.2519 EKtot = 1108.6418 EPtot = -15424.8938 BOND = 9.2790 ANGLE = 25.6525 DIHED = 25.3145 UB = 0.0000 IMP = 0.0000 CMAP = 1.4637 1-4 NB = 14.9804 1-4 EEL = 338.3341 VDWAALS = 2925.4758 EELEC = -18765.3939 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4100 TIME(PS) = 8.200 TEMP(K) = 130.32 PRESS = 0.0 Etot = -14255.3789 EKtot = 1121.1080 EPtot = -15376.4869 BOND = 8.8400 ANGLE = 28.5366 DIHED = 25.0411 UB = 0.0000 IMP = 0.0000 CMAP = 2.4378 1-4 NB = 13.5017 1-4 EEL = 334.5690 VDWAALS = 2963.3534 EELEC = -18752.7665 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4200 TIME(PS) = 8.400 TEMP(K) = 133.84 PRESS = 0.0 Etot = -14230.6369 EKtot = 1151.3242 EPtot = -15381.9611 BOND = 8.0518 ANGLE = 25.7580 DIHED = 22.8365 UB = 0.0000 IMP = 0.0000 CMAP = 3.8990 1-4 NB = 16.1012 1-4 EEL = 343.3992 VDWAALS = 3034.7076 EELEC = -18836.7145 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4300 TIME(PS) = 8.600 TEMP(K) = 135.48 PRESS = 0.0 Etot = -14179.1577 EKtot = 1165.4856 EPtot = -15344.6433 BOND = 7.6540 ANGLE = 24.0464 DIHED = 22.9318 UB = 0.0000 IMP = 0.0000 CMAP = 2.1174 1-4 NB = 14.9838 1-4 EEL = 338.4375 VDWAALS = 2902.9950 EELEC = -18657.8092 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4400 TIME(PS) = 8.800 TEMP(K) = 137.23 PRESS = 0.0 Etot = -14134.8345 EKtot = 1180.4974 EPtot = -15315.3319 BOND = 8.8895 ANGLE = 24.0008 DIHED = 20.5219 UB = 0.0000 IMP = 0.0000 CMAP = 2.4825 1-4 NB = 14.9552 1-4 EEL = 340.0193 VDWAALS = 2993.7421 EELEC = -18719.9432 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4500 TIME(PS) = 9.000 TEMP(K) = 137.32 PRESS = 0.0 Etot = -14087.5190 EKtot = 1181.3276 EPtot = -15268.8467 BOND = 9.4299 ANGLE = 22.9578 DIHED = 24.4021 UB = 0.0000 IMP = 0.0000 CMAP = 4.0486 1-4 NB = 16.4780 1-4 EEL = 345.3225 VDWAALS = 2981.0668 EELEC = -18672.5523 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4600 TIME(PS) = 9.200 TEMP(K) = 144.57 PRESS = 0.0 Etot = -13968.4581 EKtot = 1243.6781 EPtot = -15212.1362 BOND = 9.8351 ANGLE = 28.0179 DIHED = 23.4283 UB = 0.0000 IMP = 0.0000 CMAP = 3.3556 1-4 NB = 14.7699 1-4 EEL = 340.0491 VDWAALS = 2784.6566 EELEC = -18416.2488 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4700 TIME(PS) = 9.400 TEMP(K) = 151.73 PRESS = 0.0 Etot = -13923.6957 EKtot = 1305.2639 EPtot = -15228.9597 BOND = 7.0953 ANGLE = 30.9372 DIHED = 24.0426 UB = 0.0000 IMP = 0.0000 CMAP = 3.0307 1-4 NB = 16.1844 1-4 EEL = 343.4818 VDWAALS = 2838.9725 EELEC = -18492.7042 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4800 TIME(PS) = 9.600 TEMP(K) = 151.63 PRESS = 0.0 Etot = -13850.3851 EKtot = 1304.3755 EPtot = -15154.7606 BOND = 7.2126 ANGLE = 30.0247 DIHED = 24.3929 UB = 0.0000 IMP = 0.0000 CMAP = 4.2290 1-4 NB = 14.3465 1-4 EEL = 340.1422 VDWAALS = 2875.2972 EELEC = -18450.4056 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4900 TIME(PS) = 9.800 TEMP(K) = 158.66 PRESS = 0.0 Etot = -13789.4775 EKtot = 1364.8708 EPtot = -15154.3483 BOND = 16.4393 ANGLE = 26.8383 DIHED = 24.4396 UB = 0.0000 IMP = 0.0000 CMAP = 2.3660 1-4 NB = 13.6680 1-4 EEL = 333.4999 VDWAALS = 2766.6321 EELEC = -18338.2316 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 162.68 PRESS = 0.0 Etot = -13729.7943 EKtot = 1399.4774 EPtot = -15129.2717 BOND = 10.0522 ANGLE = 29.6213 DIHED = 23.7084 UB = 0.0000 IMP = 0.0000 CMAP = 2.2413 1-4 NB = 15.7959 1-4 EEL = 339.0684 VDWAALS = 2836.0859 EELEC = -18385.8450 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5100 TIME(PS) = 10.200 TEMP(K) = 165.24 PRESS = 0.0 Etot = -13692.9499 EKtot = 1421.4919 EPtot = -15114.4418 BOND = 11.2418 ANGLE = 32.7289 DIHED = 23.1142 UB = 0.0000 IMP = 0.0000 CMAP = 3.1520 1-4 NB = 13.3987 1-4 EEL = 339.2067 VDWAALS = 2828.1290 EELEC = -18365.4133 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5200 TIME(PS) = 10.400 TEMP(K) = 165.46 PRESS = 0.0 Etot = -13657.1690 EKtot = 1423.4165 EPtot = -15080.5855 BOND = 10.8963 ANGLE = 35.1118 DIHED = 24.0868 UB = 0.0000 IMP = 0.0000 CMAP = 4.0536 1-4 NB = 13.6097 1-4 EEL = 338.9718 VDWAALS = 2797.6285 EELEC = -18304.9439 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5300 TIME(PS) = 10.600 TEMP(K) = 169.14 PRESS = 0.0 Etot = -13617.2566 EKtot = 1454.9994 EPtot = -15072.2560 BOND = 8.2608 ANGLE = 26.9652 DIHED = 22.9454 UB = 0.0000 IMP = 0.0000 CMAP = 3.2862 1-4 NB = 16.1757 1-4 EEL = 339.5273 VDWAALS = 2719.9950 EELEC = -18209.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5400 TIME(PS) = 10.800 TEMP(K) = 171.20 PRESS = 0.0 Etot = -13570.0148 EKtot = 1472.7845 EPtot = -15042.7993 BOND = 10.0250 ANGLE = 27.9653 DIHED = 25.9661 UB = 0.0000 IMP = 0.0000 CMAP = 2.4499 1-4 NB = 15.7226 1-4 EEL = 344.1818 VDWAALS = 2671.5652 EELEC = -18140.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5500 TIME(PS) = 11.000 TEMP(K) = 172.62 PRESS = 0.0 Etot = -13516.9299 EKtot = 1485.0142 EPtot = -15001.9440 BOND = 11.4658 ANGLE = 25.4065 DIHED = 24.9677 UB = 0.0000 IMP = 0.0000 CMAP = 2.5417 1-4 NB = 16.6341 1-4 EEL = 343.0324 VDWAALS = 2723.5153 EELEC = -18149.5076 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5600 TIME(PS) = 11.200 TEMP(K) = 182.18 PRESS = 0.0 Etot = -13401.6179 EKtot = 1567.2039 EPtot = -14968.8218 BOND = 6.1093 ANGLE = 25.2909 DIHED = 27.9157 UB = 0.0000 IMP = 0.0000 CMAP = 3.1432 1-4 NB = 17.9173 1-4 EEL = 346.4301 VDWAALS = 2631.8347 EELEC = -18027.4629 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5700 TIME(PS) = 11.400 TEMP(K) = 177.41 PRESS = 0.0 Etot = -13366.7904 EKtot = 1526.2094 EPtot = -14892.9998 BOND = 7.5889 ANGLE = 27.5075 DIHED = 20.5925 UB = 0.0000 IMP = 0.0000 CMAP = 3.8740 1-4 NB = 18.2645 1-4 EEL = 346.0341 VDWAALS = 2699.8249 EELEC = -18016.6862 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5800 TIME(PS) = 11.600 TEMP(K) = 187.93 PRESS = 0.0 Etot = -13271.6310 EKtot = 1616.7156 EPtot = -14888.3466 BOND = 7.6065 ANGLE = 30.9697 DIHED = 23.9001 UB = 0.0000 IMP = 0.0000 CMAP = 3.6283 1-4 NB = 15.6858 1-4 EEL = 345.5585 VDWAALS = 2682.3395 EELEC = -17998.0349 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5900 TIME(PS) = 11.800 TEMP(K) = 186.25 PRESS = 0.0 Etot = -13248.2514 EKtot = 1602.1853 EPtot = -14850.4367 BOND = 8.6572 ANGLE = 27.1013 DIHED = 23.2811 UB = 0.0000 IMP = 0.0000 CMAP = 3.2251 1-4 NB = 14.8443 1-4 EEL = 342.6746 VDWAALS = 2722.0453 EELEC = -17992.2656 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 192.71 PRESS = 0.0 Etot = -13198.4636 EKtot = 1657.8330 EPtot = -14856.2966 BOND = 8.4792 ANGLE = 31.1570 DIHED = 22.2148 UB = 0.0000 IMP = 0.0000 CMAP = 2.8183 1-4 NB = 15.6850 1-4 EEL = 341.5316 VDWAALS = 2770.1788 EELEC = -18048.3614 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6100 TIME(PS) = 12.200 TEMP(K) = 196.37 PRESS = 0.0 Etot = -13096.3727 EKtot = 1689.3077 EPtot = -14785.6804 BOND = 7.1647 ANGLE = 32.3499 DIHED = 22.9078 UB = 0.0000 IMP = 0.0000 CMAP = 2.7456 1-4 NB = 15.8435 1-4 EEL = 346.9608 VDWAALS = 2643.8613 EELEC = -17857.5139 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6200 TIME(PS) = 12.400 TEMP(K) = 189.62 PRESS = 0.0 Etot = -13115.9035 EKtot = 1631.1914 EPtot = -14747.0949 BOND = 12.3549 ANGLE = 30.8009 DIHED = 22.0628 UB = 0.0000 IMP = 0.0000 CMAP = 3.4439 1-4 NB = 14.6521 1-4 EEL = 336.6127 VDWAALS = 2628.9297 EELEC = -17795.9520 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6300 TIME(PS) = 12.600 TEMP(K) = 199.38 PRESS = 0.0 Etot = -12992.3100 EKtot = 1715.1733 EPtot = -14707.4833 BOND = 7.1675 ANGLE = 33.6283 DIHED = 24.3477 UB = 0.0000 IMP = 0.0000 CMAP = 4.1795 1-4 NB = 14.4920 1-4 EEL = 339.9940 VDWAALS = 2614.1736 EELEC = -17745.4658 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6400 TIME(PS) = 12.800 TEMP(K) = 198.18 PRESS = 0.0 Etot = -12922.1302 EKtot = 1704.8290 EPtot = -14626.9591 BOND = 9.2934 ANGLE = 37.9393 DIHED = 23.6351 UB = 0.0000 IMP = 0.0000 CMAP = 3.6208 1-4 NB = 15.1896 1-4 EEL = 342.3292 VDWAALS = 2414.4322 EELEC = -17473.3987 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6500 TIME(PS) = 13.000 TEMP(K) = 206.05 PRESS = 0.0 Etot = -12836.3533 EKtot = 1772.5298 EPtot = -14608.8831 BOND = 12.9877 ANGLE = 35.6563 DIHED = 25.5143 UB = 0.0000 IMP = 0.0000 CMAP = 2.9991 1-4 NB = 14.9268 1-4 EEL = 340.2132 VDWAALS = 2607.0626 EELEC = -17648.2432 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6600 TIME(PS) = 13.200 TEMP(K) = 212.90 PRESS = 0.0 Etot = -12776.3217 EKtot = 1831.4735 EPtot = -14607.7952 BOND = 13.3956 ANGLE = 36.3722 DIHED = 24.7360 UB = 0.0000 IMP = 0.0000 CMAP = 2.1595 1-4 NB = 15.5044 1-4 EEL = 340.8036 VDWAALS = 2536.0490 EELEC = -17576.8156 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6700 TIME(PS) = 13.400 TEMP(K) = 210.72 PRESS = 0.0 Etot = -12711.7990 EKtot = 1812.7455 EPtot = -14524.5445 BOND = 17.0493 ANGLE = 36.8590 DIHED = 25.8479 UB = 0.0000 IMP = 0.0000 CMAP = 4.4019 1-4 NB = 16.2804 1-4 EEL = 344.3102 VDWAALS = 2508.0129 EELEC = -17477.3061 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6800 TIME(PS) = 13.600 TEMP(K) = 213.28 PRESS = 0.0 Etot = -12651.8674 EKtot = 1834.7902 EPtot = -14486.6575 BOND = 9.8735 ANGLE = 36.8874 DIHED = 26.0400 UB = 0.0000 IMP = 0.0000 CMAP = 2.4016 1-4 NB = 17.3875 1-4 EEL = 349.1313 VDWAALS = 2565.3615 EELEC = -17493.7404 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6900 TIME(PS) = 13.800 TEMP(K) = 218.37 PRESS = 0.0 Etot = -12534.2341 EKtot = 1878.5093 EPtot = -14412.7434 BOND = 8.4987 ANGLE = 37.9489 DIHED = 22.1169 UB = 0.0000 IMP = 0.0000 CMAP = 1.8376 1-4 NB = 15.2097 1-4 EEL = 341.2541 VDWAALS = 2426.0090 EELEC = -17265.6184 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 226.54 PRESS = 0.0 Etot = -12449.9015 EKtot = 1948.8176 EPtot = -14398.7192 BOND = 15.7497 ANGLE = 39.3898 DIHED = 26.7988 UB = 0.0000 IMP = 0.0000 CMAP = 3.0607 1-4 NB = 16.2076 1-4 EEL = 343.3326 VDWAALS = 2511.2589 EELEC = -17354.5174 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7100 TIME(PS) = 14.200 TEMP(K) = 224.07 PRESS = 0.0 Etot = -12409.5292 EKtot = 1927.5438 EPtot = -14337.0730 BOND = 11.9085 ANGLE = 37.7319 DIHED = 25.4602 UB = 0.0000 IMP = 0.0000 CMAP = 2.8732 1-4 NB = 17.8652 1-4 EEL = 347.3722 VDWAALS = 2511.5687 EELEC = -17291.8530 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7200 TIME(PS) = 14.400 TEMP(K) = 228.61 PRESS = 0.0 Etot = -12349.7786 EKtot = 1966.5918 EPtot = -14316.3704 BOND = 12.0482 ANGLE = 31.1060 DIHED = 29.4182 UB = 0.0000 IMP = 0.0000 CMAP = 1.3678 1-4 NB = 15.1694 1-4 EEL = 344.6568 VDWAALS = 2309.1167 EELEC = -17059.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7300 TIME(PS) = 14.600 TEMP(K) = 229.52 PRESS = 0.0 Etot = -12232.4742 EKtot = 1974.5002 EPtot = -14206.9745 BOND = 12.0442 ANGLE = 33.3217 DIHED = 23.6689 UB = 0.0000 IMP = 0.0000 CMAP = 3.4639 1-4 NB = 16.6053 1-4 EEL = 342.5424 VDWAALS = 2340.2551 EELEC = -16978.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7400 TIME(PS) = 14.800 TEMP(K) = 234.71 PRESS = 0.0 Etot = -12131.6163 EKtot = 2019.1416 EPtot = -14150.7579 BOND = 14.8207 ANGLE = 40.9287 DIHED = 24.6869 UB = 0.0000 IMP = 0.0000 CMAP = 3.5996 1-4 NB = 14.4309 1-4 EEL = 347.0922 VDWAALS = 2370.9643 EELEC = -16967.2813 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7500 TIME(PS) = 15.000 TEMP(K) = 237.83 PRESS = 0.0 Etot = -12061.0678 EKtot = 2045.9296 EPtot = -14106.9974 BOND = 16.5798 ANGLE = 32.3206 DIHED = 23.5314 UB = 0.0000 IMP = 0.0000 CMAP = 1.5309 1-4 NB = 18.2686 1-4 EEL = 345.7826 VDWAALS = 2409.3593 EELEC = -16954.3705 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7600 TIME(PS) = 15.200 TEMP(K) = 242.29 PRESS = 0.0 Etot = -11944.9398 EKtot = 2084.3286 EPtot = -14029.2685 BOND = 11.9926 ANGLE = 37.0200 DIHED = 26.1834 UB = 0.0000 IMP = 0.0000 CMAP = 2.5954 1-4 NB = 17.1414 1-4 EEL = 339.6026 VDWAALS = 2298.0750 EELEC = -16761.8789 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7700 TIME(PS) = 15.400 TEMP(K) = 242.76 PRESS = 0.0 Etot = -11803.1384 EKtot = 2088.3232 EPtot = -13891.4617 BOND = 14.4242 ANGLE = 42.4663 DIHED = 24.3856 UB = 0.0000 IMP = 0.0000 CMAP = 3.9751 1-4 NB = 18.2129 1-4 EEL = 333.5462 VDWAALS = 2214.8409 EELEC = -16543.3129 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7800 TIME(PS) = 15.600 TEMP(K) = 250.47 PRESS = 0.0 Etot = -11781.4559 EKtot = 2154.7214 EPtot = -13936.1773 BOND = 10.8708 ANGLE = 45.6005 DIHED = 24.1759 UB = 0.0000 IMP = 0.0000 CMAP = 2.4626 1-4 NB = 15.7561 1-4 EEL = 335.5209 VDWAALS = 2334.7108 EELEC = -16705.2749 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7900 TIME(PS) = 15.800 TEMP(K) = 251.12 PRESS = 0.0 Etot = -11717.7310 EKtot = 2160.2395 EPtot = -13877.9705 BOND = 13.7548 ANGLE = 43.2559 DIHED = 24.4252 UB = 0.0000 IMP = 0.0000 CMAP = 3.4663 1-4 NB = 14.8276 1-4 EEL = 336.6677 VDWAALS = 2244.5867 EELEC = -16558.9546 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 245.86 PRESS = 0.0 Etot = -11679.8263 EKtot = 2115.0652 EPtot = -13794.8915 BOND = 19.1419 ANGLE = 31.6285 DIHED = 29.9299 UB = 0.0000 IMP = 0.0000 CMAP = 2.9044 1-4 NB = 17.4825 1-4 EEL = 346.2682 VDWAALS = 2210.1320 EELEC = -16452.3789 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8100 TIME(PS) = 16.200 TEMP(K) = 253.95 PRESS = 0.0 Etot = -11634.9054 EKtot = 2184.6045 EPtot = -13819.5099 BOND = 13.0313 ANGLE = 33.7377 DIHED = 27.1649 UB = 0.0000 IMP = 0.0000 CMAP = 2.8642 1-4 NB = 18.3602 1-4 EEL = 346.5159 VDWAALS = 2239.8362 EELEC = -16501.0203 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8200 TIME(PS) = 16.400 TEMP(K) = 256.44 PRESS = 0.0 Etot = -11542.6986 EKtot = 2206.0723 EPtot = -13748.7709 BOND = 13.8139 ANGLE = 41.7684 DIHED = 28.9405 UB = 0.0000 IMP = 0.0000 CMAP = 2.7181 1-4 NB = 18.2604 1-4 EEL = 333.4745 VDWAALS = 2256.8573 EELEC = -16444.6040 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8300 TIME(PS) = 16.600 TEMP(K) = 270.29 PRESS = 0.0 Etot = -11421.9160 EKtot = 2325.1555 EPtot = -13747.0715 BOND = 13.4167 ANGLE = 51.0561 DIHED = 23.6743 UB = 0.0000 IMP = 0.0000 CMAP = 3.5349 1-4 NB = 17.3348 1-4 EEL = 333.8973 VDWAALS = 2198.4716 EELEC = -16388.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8400 TIME(PS) = 16.800 TEMP(K) = 261.96 PRESS = 0.0 Etot = -11336.6810 EKtot = 2253.5244 EPtot = -13590.2054 BOND = 11.9973 ANGLE = 38.7277 DIHED = 31.2992 UB = 0.0000 IMP = 0.0000 CMAP = 3.7373 1-4 NB = 15.3602 1-4 EEL = 338.8343 VDWAALS = 2084.5677 EELEC = -16114.7292 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8500 TIME(PS) = 17.000 TEMP(K) = 270.38 PRESS = 0.0 Etot = -11243.2595 EKtot = 2325.9863 EPtot = -13569.2458 BOND = 12.2098 ANGLE = 49.9160 DIHED = 31.8368 UB = 0.0000 IMP = 0.0000 CMAP = 3.1611 1-4 NB = 14.8941 1-4 EEL = 338.4900 VDWAALS = 2122.8263 EELEC = -16142.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8600 TIME(PS) = 17.200 TEMP(K) = 271.95 PRESS = 0.0 Etot = -11173.3427 EKtot = 2339.4885 EPtot = -13512.8313 BOND = 12.7475 ANGLE = 49.5692 DIHED = 26.6910 UB = 0.0000 IMP = 0.0000 CMAP = 4.6860 1-4 NB = 16.3232 1-4 EEL = 336.0610 VDWAALS = 2239.5128 EELEC = -16198.4221 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8700 TIME(PS) = 17.400 TEMP(K) = 276.74 PRESS = 0.0 Etot = -11044.8504 EKtot = 2380.6958 EPtot = -13425.5462 BOND = 12.3796 ANGLE = 37.4521 DIHED = 21.2412 UB = 0.0000 IMP = 0.0000 CMAP = 3.6293 1-4 NB = 17.8985 1-4 EEL = 346.6134 VDWAALS = 2097.1938 EELEC = -15961.9540 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8800 TIME(PS) = 17.600 TEMP(K) = 283.38 PRESS = 0.0 Etot = -11013.3820 EKtot = 2437.8184 EPtot = -13451.2004 BOND = 17.4845 ANGLE = 41.7673 DIHED = 23.5914 UB = 0.0000 IMP = 0.0000 CMAP = 3.5398 1-4 NB = 16.5689 1-4 EEL = 336.2959 VDWAALS = 2075.8163 EELEC = -15966.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8900 TIME(PS) = 17.800 TEMP(K) = 278.17 PRESS = 0.0 Etot = -10937.2901 EKtot = 2392.9702 EPtot = -13330.2603 BOND = 16.1079 ANGLE = 40.4094 DIHED = 22.5247 UB = 0.0000 IMP = 0.0000 CMAP = 2.1071 1-4 NB = 16.9908 1-4 EEL = 336.0495 VDWAALS = 2052.7459 EELEC = -15817.1956 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 282.92 PRESS = 0.0 Etot = -10880.4247 EKtot = 2433.8684 EPtot = -13314.2931 BOND = 18.9302 ANGLE = 37.0722 DIHED = 26.4972 UB = 0.0000 IMP = 0.0000 CMAP = 2.2227 1-4 NB = 16.7953 1-4 EEL = 339.7836 VDWAALS = 2081.8892 EELEC = -15837.4835 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9100 TIME(PS) = 18.200 TEMP(K) = 289.97 PRESS = 0.0 Etot = -10820.6940 EKtot = 2494.5181 EPtot = -13315.2121 BOND = 14.6456 ANGLE = 48.4981 DIHED = 24.8358 UB = 0.0000 IMP = 0.0000 CMAP = 2.4347 1-4 NB = 18.2118 1-4 EEL = 341.7563 VDWAALS = 2106.3999 EELEC = -15871.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9200 TIME(PS) = 18.400 TEMP(K) = 285.86 PRESS = 0.0 Etot = -10789.9369 EKtot = 2459.1470 EPtot = -13249.0839 BOND = 13.2810 ANGLE = 36.6185 DIHED = 23.9534 UB = 0.0000 IMP = 0.0000 CMAP = 1.2145 1-4 NB = 16.6728 1-4 EEL = 344.7514 VDWAALS = 1952.7897 EELEC = -15638.3653 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9300 TIME(PS) = 18.600 TEMP(K) = 286.66 PRESS = 0.0 Etot = -10641.9991 EKtot = 2466.0032 EPtot = -13108.0022 BOND = 13.5019 ANGLE = 36.5672 DIHED = 19.5865 UB = 0.0000 IMP = 0.0000 CMAP = 4.3245 1-4 NB = 17.5286 1-4 EEL = 342.8237 VDWAALS = 1987.6373 EELEC = -15529.9719 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9400 TIME(PS) = 18.800 TEMP(K) = 293.65 PRESS = 0.0 Etot = -10644.0136 EKtot = 2526.1658 EPtot = -13170.1794 BOND = 15.1108 ANGLE = 40.5916 DIHED = 24.8206 UB = 0.0000 IMP = 0.0000 CMAP = 3.9575 1-4 NB = 15.5201 1-4 EEL = 346.5821 VDWAALS = 1980.6606 EELEC = -15597.4225 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9500 TIME(PS) = 19.000 TEMP(K) = 293.57 PRESS = 0.0 Etot = -10569.3767 EKtot = 2525.4819 EPtot = -13094.8586 BOND = 19.2885 ANGLE = 43.4775 DIHED = 22.3130 UB = 0.0000 IMP = 0.0000 CMAP = 3.4964 1-4 NB = 17.8098 1-4 EEL = 342.1839 VDWAALS = 1919.5284 EELEC = -15462.9561 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9600 TIME(PS) = 19.200 TEMP(K) = 292.43 PRESS = 0.0 Etot = -10579.1540 EKtot = 2515.6196 EPtot = -13094.7737 BOND = 15.3902 ANGLE = 43.3540 DIHED = 26.6066 UB = 0.0000 IMP = 0.0000 CMAP = 1.6398 1-4 NB = 14.3880 1-4 EEL = 344.1319 VDWAALS = 2042.2737 EELEC = -15582.5578 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9700 TIME(PS) = 19.400 TEMP(K) = 295.58 PRESS = 0.0 Etot = -10561.9211 EKtot = 2542.7639 EPtot = -13104.6850 BOND = 13.2149 ANGLE = 43.3331 DIHED = 22.8720 UB = 0.0000 IMP = 0.0000 CMAP = 3.9690 1-4 NB = 20.6498 1-4 EEL = 354.9966 VDWAALS = 1975.3860 EELEC = -15539.1063 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9800 TIME(PS) = 19.600 TEMP(K) = 297.49 PRESS = 0.0 Etot = -10545.1380 EKtot = 2559.1689 EPtot = -13104.3070 BOND = 14.5826 ANGLE = 44.5386 DIHED = 24.3812 UB = 0.0000 IMP = 0.0000 CMAP = 4.4609 1-4 NB = 14.8479 1-4 EEL = 352.5576 VDWAALS = 2024.2589 EELEC = -15583.9346 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9900 TIME(PS) = 19.800 TEMP(K) = 298.73 PRESS = 0.0 Etot = -10479.4377 EKtot = 2569.8125 EPtot = -13049.2502 BOND = 12.8810 ANGLE = 43.7080 DIHED = 26.0645 UB = 0.0000 IMP = 0.0000 CMAP = 5.2061 1-4 NB = 16.0178 1-4 EEL = 349.1722 VDWAALS = 1988.3117 EELEC = -15490.6114 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -10478.8700 EKtot = 2594.5461 EPtot = -13073.4162 BOND = 12.3102 ANGLE = 37.9682 DIHED = 26.7242 UB = 0.0000 IMP = 0.0000 CMAP = 4.3568 1-4 NB = 17.6899 1-4 EEL = 342.7463 VDWAALS = 1921.4192 EELEC = -15436.6311 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== A V E R A G E S O V E R 100 S T E P S NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 158.59 PRESS = 0.0 Etot = -13517.1965 EKtot = 1364.2722 EPtot = -14881.4687 BOND = 9.1717 ANGLE = 27.5014 DIHED = 23.2186 UB = 0.0000 IMP = 0.0000 CMAP = 2.5891 1-4 NB = 15.3806 1-4 EEL = 341.0563 VDWAALS = 2721.1463 EELEC = -18021.5326 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== R M S F L U C T U A T I O N S NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 90.49 PRESS = 0.0 Etot = 1736.7882 EKtot = 778.4073 EPtot = 970.4696 BOND = 4.4670 ANGLE = 11.8032 DIHED = 2.8519 UB = 0.0000 IMP = 0.0000 CMAP = 1.0760 1-4 NB = 1.5432 1-4 EEL = 4.1111 VDWAALS = 436.0073 EELEC = 1384.0386 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints on final step: -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 0.64 40.98 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.00 | Shake 0.06 3.69 | RunMD 0.85 54.53 | Other 0.01 0.80 | ------------------------------ | Total 1.57 | PME Nonbond Pairlist CPU Time: | | Routine Sec % | --------------------------------- | Set Up Cit 0.00 0.00 | Build List 0.00 0.00 | --------------------------------- | Total 0.00 0.00 | PME Direct Force CPU Time: | | Routine Sec % | --------------------------------- | NonBonded Calc 0.00 0.00 | Exclude Masked 0.00 0.00 | Other 0.01 0.51 | --------------------------------- | Total 0.01 0.51 | PME Reciprocal Force CPU Time: | | Routine Sec % | --------------------------------- | 1D bspline 0.00 0.00 | Grid Charges 0.00 0.00 | Scalar Sum 0.00 0.00 | Gradient Sum 0.00 0.00 | FFT 0.00 0.00 | --------------------------------- | Total 0.00 0.00 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 10000 steps: | Elapsed(s) = 1.57 Per Step(ms) = 0.16 | ns/day = 1102.75 seconds/ns = 78.35 | | Average timings for all steps: | Elapsed(s) = 1.57 Per Step(ms) = 0.16 | ns/day = 1102.75 seconds/ns = 78.35 | ----------------------------------------------------- | Setup CPU time: 0.26 seconds | NonSetup CPU time: 1.57 seconds | Total CPU time: 1.83 seconds 0.00 hours | Setup wall time: 0 seconds | NonSetup wall time: 1 seconds | Total wall time: 1 seconds 0.00 hours