------------------------------------------------------- Amber 14 SANDER 2014 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 14 | Run on 09/26/2014 at 12:01:50 | Executable path: /uufs/chpc.utah.edu/common/home/u0827715/Amber/GIT/amber-ember-gpu/bin/pmemd.cuda | Working directory: /uufs/chpc.utah.edu/common/home/cheatham-group6/rodrigo/amber-workshop-dna/files | Hostname: em007 [-O]verwriting output File Assignments: | MDIN: heat.in | MDOUT: heat.out | INPCRD: mini.rst | PARM: dna.prmtop | RESTRT: heat.rst | REFC: mini.rst | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd | MDINFO: mdinfo | MDFRC: mdfrc Here is the input file: Heating the system with 25 kcal/mol restraints on DNA, V=const &cntrl imin=0, ntx=1, ntpr=500, ntwr=500, ntwx=500, ntwe=500, nscm=5000, ntf=2, ntc=2, ntb=1, ntp=0, nstlim=50000, t=0.0, dt=0.002, cut=9.0, tempi=100.0, ntt=1, ntr=1,nmropt=1, restraintmask=':1-24', restraint_wt=25.0, &end &wt type='TEMP0',istep1=0, istep2=5000, value1=100.0,value2=300.0, &end &wt type='TEMP0',istep1=5001, istep2=50000, value1=300.0,value2=300.0, &end &wt type='END', &end |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | Version 14.0 | | 01/31/2014 | | Implementation by: | Ross C. Walker (SDSC) | Scott Le Grand (nVIDIA) | | CAUTION: The CUDA code is currently experimental. | You use it at your own risk. Be sure to | check ALL results carefully. | | Precision model in use: | [SPFP] - Mixed Single/Double/Fixed Point Precision. | (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: Tesla M2090 | CUDA Device Global Mem Size: 6143 MB | CUDA Device Num Multiprocessors: 16 | CUDA Device Core Freq: 1.30 GHz | |-------------------------------------------------------- | Conditional Compilation Defines Used: | PUBFFT | BINTRAJ | CUDA | EMIL | Largest sphere to fit in unit cell has radius = 25.523 | New format PARM file being parsed. | Version = 1.000 Date = 09/26/14 Time = 11:55:32 | 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 new box info from bottom of inpcrd NATOM = 16074 NTYPES = 18 NBONH = 15566 MBONA = 544 NTHETH = 640 MTHETA = 836 NPHIH = 1294 MPHIA = 1520 NHPARM = 0 NPARM = 0 NNB = 24624 NRES = 5144 NBONA = 544 NTHETA = 836 NPHIA = 1520 NUMBND = 43 NUMANG = 86 NPTRA = 48 NATYP = 29 NPHB = 1 IFBOX = 2 NMXRS = 34 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 11 11 11 | Direct force subcell size = 5.6834 5.6834 5.6834 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 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 = 1, ntpr = 500, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 500, ntwv = 0, ntwe = 500 ioutfm = 0, 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 = 9.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 1 restraint_wt = 25.00000 Molecular dynamics: nstlim = 50000, nscm = 0, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 300.00000, tempi = 100.00000, tautp = 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 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 500 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 62.517 Box Y = 62.517 Box Z = 62.517 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 64 NFFT2 = 64 NFFT3 = 64 Cutoff= 9.000 Tol =0.100E-04 Ewald Coefficient = 0.30768 Interpolation order = 4 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES default_name Mask :1-24; matches 758 atoms -------------------------------------------------------------------------------- 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 5000 100.000000 300.000000 0 0 TEMP0 5001 50000 300.000000 300.000000 0 0 RESTRAINTS: ** No restraint defined ** Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 5098 Sum of charges from parm topology file = 0.00000014 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 600124 | Integers 426241 | Nonbonded Pairs Initial Allocation: 3664872 | GPU memory information (estimate): | KB of GPU memory in use: 70039 | KB of CPU memory in use: 22788 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.39 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.84 |--------------------------------------------------- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 148.76 PRESS = 0.0 Etot = -66983.0020 EKtot = 4826.6746 EPtot = -71809.6766 BOND = 31.7370 ANGLE = 118.5487 DIHED = 486.3521 1-4 NB = 202.7080 1-4 EEL = -3182.6699 VDWAALS = 10264.3437 EELEC = -79730.6962 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) = 116.29 PRESS = 0.0 Etot = -59277.0312 EKtot = 3773.3833 EPtot = -63050.4146 BOND = 79.8040 ANGLE = 188.8466 DIHED = 501.4598 1-4 NB = 197.7224 1-4 EEL = -3228.4500 VDWAALS = 9185.7050 EELEC = -70111.0570 EHBOND = 0.0000 RESTRAINT = 135.5547 EAMBER (non-restraint) = -63185.9693 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 128.98 PRESS = 0.0 Etot = -59061.5808 EKtot = 4185.1299 EPtot = -63246.7107 BOND = 86.6538 ANGLE = 199.7457 DIHED = 503.0155 1-4 NB = 200.8344 1-4 EEL = -3207.2444 VDWAALS = 9258.8119 EELEC = -70409.4869 EHBOND = 0.0000 RESTRAINT = 120.9593 EAMBER (non-restraint) = -63367.6699 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1500 TIME(PS) = 3.000 TEMP(K) = 141.48 PRESS = 0.0 Etot = -58587.3139 EKtot = 4590.4824 EPtot = -63177.7963 BOND = 83.0221 ANGLE = 204.1353 DIHED = 496.7278 1-4 NB = 202.3111 1-4 EEL = -3213.5472 VDWAALS = 9543.9962 EELEC = -70626.7456 EHBOND = 0.0000 RESTRAINT = 132.3041 EAMBER (non-restraint) = -63310.1004 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 153.96 PRESS = 0.0 Etot = -57856.3624 EKtot = 4995.4673 EPtot = -62851.8297 BOND = 92.7979 ANGLE = 201.7181 DIHED = 500.9261 1-4 NB = 203.4314 1-4 EEL = -3204.3296 VDWAALS = 9440.0978 EELEC = -70236.3668 EHBOND = 0.0000 RESTRAINT = 149.8953 EAMBER (non-restraint) = -63001.7250 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 168.30 PRESS = 0.0 Etot = -56938.5427 EKtot = 5460.8867 EPtot = -62399.4294 BOND = 96.9697 ANGLE = 227.8088 DIHED = 513.6686 1-4 NB = 200.1904 1-4 EEL = -3206.5042 VDWAALS = 9373.3537 EELEC = -69753.1102 EHBOND = 0.0000 RESTRAINT = 148.1939 EAMBER (non-restraint) = -62547.6234 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 185.78 PRESS = 0.0 Etot = -55862.0854 EKtot = 6027.8491 EPtot = -61889.9345 BOND = 105.8628 ANGLE = 225.2168 DIHED = 504.0463 1-4 NB = 205.0893 1-4 EEL = -3202.9987 VDWAALS = 9207.3872 EELEC = -69081.6903 EHBOND = 0.0000 RESTRAINT = 147.1521 EAMBER (non-restraint) = -62037.0866 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3500 TIME(PS) = 7.000 TEMP(K) = 201.91 PRESS = 0.0 Etot = -54653.9026 EKtot = 6551.4009 EPtot = -61205.3035 BOND = 119.9498 ANGLE = 226.2291 DIHED = 513.4907 1-4 NB = 203.1902 1-4 EEL = -3213.0183 VDWAALS = 8969.6396 EELEC = -68184.0608 EHBOND = 0.0000 RESTRAINT = 159.2762 EAMBER (non-restraint) = -61364.5797 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 216.75 PRESS = 0.0 Etot = -53307.8240 EKtot = 7032.7358 EPtot = -60340.5599 BOND = 116.0310 ANGLE = 249.9343 DIHED = 511.0725 1-4 NB = 206.1308 1-4 EEL = -3194.4429 VDWAALS = 8683.1217 EELEC = -67093.5012 EHBOND = 0.0000 RESTRAINT = 181.0939 EAMBER (non-restraint) = -60521.6538 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4500 TIME(PS) = 9.000 TEMP(K) = 233.45 PRESS = 0.0 Etot = -51872.2819 EKtot = 7574.8003 EPtot = -59447.0822 BOND = 120.7402 ANGLE = 281.3309 DIHED = 514.6714 1-4 NB = 212.7673 1-4 EEL = -3218.8473 VDWAALS = 8494.6497 EELEC = -66039.2790 EHBOND = 0.0000 RESTRAINT = 186.8845 EAMBER (non-restraint) = -59633.9667 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 248.73 PRESS = 0.0 Etot = -50307.0566 EKtot = 8070.6343 EPtot = -58377.6909 BOND = 147.1714 ANGLE = 277.7433 DIHED = 511.6174 1-4 NB = 202.0563 1-4 EEL = -3220.2673 VDWAALS = 7880.9666 EELEC = -64400.8769 EHBOND = 0.0000 RESTRAINT = 223.8982 EAMBER (non-restraint) = -58601.5891 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5500 TIME(PS) = 11.000 TEMP(K) = 258.52 PRESS = 0.0 Etot = -48858.2953 EKtot = 8388.0996 EPtot = -57246.3949 BOND = 160.5703 ANGLE = 302.5889 DIHED = 524.1554 1-4 NB = 208.8237 1-4 EEL = -3217.8306 VDWAALS = 7598.4604 EELEC = -63036.0657 EHBOND = 0.0000 RESTRAINT = 212.9026 EAMBER (non-restraint) = -57459.2976 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 271.98 PRESS = 0.0 Etot = -47744.3952 EKtot = 8824.9727 EPtot = -56569.3679 BOND = 173.0114 ANGLE = 309.6123 DIHED = 532.1543 1-4 NB = 205.7105 1-4 EEL = -3212.7480 VDWAALS = 7303.4203 EELEC = -62095.2304 EHBOND = 0.0000 RESTRAINT = 214.7018 EAMBER (non-restraint) = -56784.0697 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6500 TIME(PS) = 13.000 TEMP(K) = 277.67 PRESS = 0.0 Etot = -46919.4295 EKtot = 9009.4590 EPtot = -55928.8885 BOND = 165.2228 ANGLE = 312.1686 DIHED = 531.0196 1-4 NB = 203.9610 1-4 EEL = -3208.7566 VDWAALS = 6843.7026 EELEC = -60994.0835 EHBOND = 0.0000 RESTRAINT = 217.8769 EAMBER (non-restraint) = -56146.7655 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 284.19 PRESS = 0.0 Etot = -46315.7372 EKtot = 9221.1201 EPtot = -55536.8573 BOND = 158.2170 ANGLE = 303.7171 DIHED = 528.6792 1-4 NB = 211.2881 1-4 EEL = -3212.4693 VDWAALS = 7031.1298 EELEC = -60773.0564 EHBOND = 0.0000 RESTRAINT = 215.6372 EAMBER (non-restraint) = -55752.4945 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7500 TIME(PS) = 15.000 TEMP(K) = 287.76 PRESS = 0.0 Etot = -45877.1130 EKtot = 9336.8828 EPtot = -55213.9958 BOND = 168.0052 ANGLE = 309.9528 DIHED = 520.9829 1-4 NB = 206.6413 1-4 EEL = -3212.7545 VDWAALS = 6763.8415 EELEC = -60181.7131 EHBOND = 0.0000 RESTRAINT = 211.0482 EAMBER (non-restraint) = -55425.0439 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 288.03 PRESS = 0.0 Etot = -45547.8408 EKtot = 9345.7266 EPtot = -54893.5674 BOND = 180.4576 ANGLE = 315.4597 DIHED = 535.0571 1-4 NB = 207.4335 1-4 EEL = -3208.0575 VDWAALS = 6659.3008 EELEC = -59814.7478 EHBOND = 0.0000 RESTRAINT = 231.5291 EAMBER (non-restraint) = -55125.0965 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8500 TIME(PS) = 17.000 TEMP(K) = 291.65 PRESS = 0.0 Etot = -45304.5302 EKtot = 9463.2383 EPtot = -54767.7685 BOND = 147.2627 ANGLE = 326.6800 DIHED = 532.0530 1-4 NB = 211.6302 1-4 EEL = -3200.7913 VDWAALS = 6573.3579 EELEC = -59585.7294 EHBOND = 0.0000 RESTRAINT = 227.7684 EAMBER (non-restraint) = -54995.5369 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 294.18 PRESS = 0.0 Etot = -45124.2206 EKtot = 9545.1279 EPtot = -54669.3485 BOND = 172.3373 ANGLE = 335.0931 DIHED = 529.5351 1-4 NB = 208.8295 1-4 EEL = -3224.0187 VDWAALS = 6378.7888 EELEC = -59297.2379 EHBOND = 0.0000 RESTRAINT = 227.3243 EAMBER (non-restraint) = -54896.6728 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9500 TIME(PS) = 19.000 TEMP(K) = 296.83 PRESS = 0.0 Etot = -45003.4718 EKtot = 9631.1943 EPtot = -54634.6662 BOND = 187.7368 ANGLE = 330.4228 DIHED = 536.6183 1-4 NB = 203.2309 1-4 EEL = -3206.6122 VDWAALS = 6685.2874 EELEC = -59594.0807 EHBOND = 0.0000 RESTRAINT = 222.7305 EAMBER (non-restraint) = -54857.3967 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 296.65 PRESS = 0.0 Etot = -44920.0175 EKtot = 9625.3193 EPtot = -54545.3368 BOND = 165.2444 ANGLE = 346.8207 DIHED = 528.4328 1-4 NB = 214.6915 1-4 EEL = -3218.3478 VDWAALS = 6498.1806 EELEC = -59313.7272 EHBOND = 0.0000 RESTRAINT = 233.3681 EAMBER (non-restraint) = -54778.7049 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10500 TIME(PS) = 21.000 TEMP(K) = 298.58 PRESS = 0.0 Etot = -44867.5801 EKtot = 9688.0303 EPtot = -54555.6104 BOND = 188.5318 ANGLE = 336.5502 DIHED = 532.4583 1-4 NB = 212.0509 1-4 EEL = -3208.1875 VDWAALS = 6595.9283 EELEC = -59432.7470 EHBOND = 0.0000 RESTRAINT = 219.8045 EAMBER (non-restraint) = -54775.4148 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11000 TIME(PS) = 22.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -44847.9745 EKtot = 9777.4102 EPtot = -54625.3847 BOND = 177.8663 ANGLE = 332.6764 DIHED = 535.0841 1-4 NB = 207.1549 1-4 EEL = -3223.0002 VDWAALS = 6413.1251 EELEC = -59289.5003 EHBOND = 0.0000 RESTRAINT = 221.2091 EAMBER (non-restraint) = -54846.5937 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11500 TIME(PS) = 23.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -44837.3171 EKtot = 9842.6846 EPtot = -54680.0016 BOND = 192.0848 ANGLE = 316.3132 DIHED = 541.1971 1-4 NB = 210.4506 1-4 EEL = -3215.9939 VDWAALS = 6405.3196 EELEC = -59338.4432 EHBOND = 0.0000 RESTRAINT = 209.0703 EAMBER (non-restraint) = -54889.0719 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12000 TIME(PS) = 24.000 TEMP(K) = 299.64 PRESS = 0.0 Etot = -44802.7310 EKtot = 9722.4551 EPtot = -54525.1861 BOND = 185.1863 ANGLE = 319.6548 DIHED = 524.3365 1-4 NB = 213.7935 1-4 EEL = -3206.5447 VDWAALS = 6578.6573 EELEC = -59351.3800 EHBOND = 0.0000 RESTRAINT = 211.1102 EAMBER (non-restraint) = -54736.2963 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12500 TIME(PS) = 25.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -44806.1519 EKtot = 9779.6250 EPtot = -54585.7769 BOND = 161.7164 ANGLE = 313.8099 DIHED = 531.2597 1-4 NB = 213.8892 1-4 EEL = -3204.2602 VDWAALS = 6376.2238 EELEC = -59210.7165 EHBOND = 0.0000 RESTRAINT = 232.3008 EAMBER (non-restraint) = -54818.0776 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13000 TIME(PS) = 26.000 TEMP(K) = 294.22 PRESS = 0.0 Etot = -44801.9947 EKtot = 9546.5938 EPtot = -54348.5884 BOND = 181.6920 ANGLE = 340.6577 DIHED = 531.1129 1-4 NB = 203.3393 1-4 EEL = -3204.7777 VDWAALS = 6566.4032 EELEC = -59204.8883 EHBOND = 0.0000 RESTRAINT = 237.8725 EAMBER (non-restraint) = -54586.4609 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13500 TIME(PS) = 27.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -44845.9147 EKtot = 9804.2822 EPtot = -54650.1970 BOND = 185.9957 ANGLE = 324.6583 DIHED = 513.2754 1-4 NB = 202.9408 1-4 EEL = -3207.2054 VDWAALS = 6670.9335 EELEC = -59563.6045 EHBOND = 0.0000 RESTRAINT = 222.8092 EAMBER (non-restraint) = -54873.0062 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14000 TIME(PS) = 28.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -44864.5152 EKtot = 9769.9883 EPtot = -54634.5035 BOND = 181.5920 ANGLE = 316.7804 DIHED = 533.5681 1-4 NB = 205.0685 1-4 EEL = -3199.8782 VDWAALS = 6629.5867 EELEC = -59500.4597 EHBOND = 0.0000 RESTRAINT = 199.2387 EAMBER (non-restraint) = -54833.7422 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14500 TIME(PS) = 29.000 TEMP(K) = 298.75 PRESS = 0.0 Etot = -44886.9904 EKtot = 9693.5234 EPtot = -54580.5138 BOND = 196.0177 ANGLE = 323.6796 DIHED = 541.6319 1-4 NB = 210.0249 1-4 EEL = -3227.5824 VDWAALS = 6597.8593 EELEC = -59446.5679 EHBOND = 0.0000 RESTRAINT = 224.4230 EAMBER (non-restraint) = -54804.9369 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -44917.1261 EKtot = 9787.7412 EPtot = -54704.8674 BOND = 185.4040 ANGLE = 330.7764 DIHED = 527.9067 1-4 NB = 216.1432 1-4 EEL = -3235.1241 VDWAALS = 6658.0973 EELEC = -59609.9908 EHBOND = 0.0000 RESTRAINT = 221.9199 EAMBER (non-restraint) = -54926.7873 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15500 TIME(PS) = 31.000 TEMP(K) = 299.82 PRESS = 0.0 Etot = -44940.0083 EKtot = 9728.2246 EPtot = -54668.2329 BOND = 176.8960 ANGLE = 340.4799 DIHED = 535.7757 1-4 NB = 215.1943 1-4 EEL = -3198.1046 VDWAALS = 6544.6083 EELEC = -59518.6220 EHBOND = 0.0000 RESTRAINT = 235.5395 EAMBER (non-restraint) = -54903.7724 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16000 TIME(PS) = 32.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -44957.2844 EKtot = 9819.5918 EPtot = -54776.8762 BOND = 174.1262 ANGLE = 324.6923 DIHED = 532.9167 1-4 NB = 211.5434 1-4 EEL = -3220.3775 VDWAALS = 6474.6097 EELEC = -59491.4620 EHBOND = 0.0000 RESTRAINT = 217.0751 EAMBER (non-restraint) = -54993.9512 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16500 TIME(PS) = 33.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -44948.9707 EKtot = 9762.8662 EPtot = -54711.8369 BOND = 203.7102 ANGLE = 327.2931 DIHED = 526.2683 1-4 NB = 213.8177 1-4 EEL = -3221.0767 VDWAALS = 6479.3555 EELEC = -59464.2952 EHBOND = 0.0000 RESTRAINT = 223.0903 EAMBER (non-restraint) = -54934.9272 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 17000 TIME(PS) = 34.000 TEMP(K) = 299.14 PRESS = 0.0 Etot = -44977.9875 EKtot = 9706.1455 EPtot = -54684.1330 BOND = 169.5968 ANGLE = 304.3828 DIHED = 535.8346 1-4 NB = 207.0139 1-4 EEL = -3187.6895 VDWAALS = 6455.2795 EELEC = -59394.7180 EHBOND = 0.0000 RESTRAINT = 226.1669 EAMBER (non-restraint) = -54910.2999 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 17500 TIME(PS) = 35.000 TEMP(K) = 298.34 PRESS = 0.0 Etot = -44996.2063 EKtot = 9680.3574 EPtot = -54676.5637 BOND = 186.4751 ANGLE = 311.0222 DIHED = 528.4164 1-4 NB = 217.1606 1-4 EEL = -3195.2526 VDWAALS = 6634.2728 EELEC = -59573.3457 EHBOND = 0.0000 RESTRAINT = 214.6876 EAMBER (non-restraint) = -54891.2513 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 18000 TIME(PS) = 36.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -45023.2252 EKtot = 9860.1445 EPtot = -54883.3698 BOND = 195.9090 ANGLE = 329.5812 DIHED = 528.0901 1-4 NB = 209.2297 1-4 EEL = -3216.0777 VDWAALS = 6561.0715 EELEC = -59728.5979 EHBOND = 0.0000 RESTRAINT = 237.4244 EAMBER (non-restraint) = -55120.7942 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 18500 TIME(PS) = 37.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -45013.6514 EKtot = 9760.9756 EPtot = -54774.6270 BOND = 204.6329 ANGLE = 326.5889 DIHED = 530.5720 1-4 NB = 207.9032 1-4 EEL = -3220.8550 VDWAALS = 6534.7748 EELEC = -59581.6991 EHBOND = 0.0000 RESTRAINT = 223.4554 EAMBER (non-restraint) = -54998.0824 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 19000 TIME(PS) = 38.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -45020.0704 EKtot = 9807.5420 EPtot = -54827.6124 BOND = 188.3126 ANGLE = 337.0055 DIHED = 528.9315 1-4 NB = 215.2797 1-4 EEL = -3230.2504 VDWAALS = 6762.7521 EELEC = -59848.4163 EHBOND = 0.0000 RESTRAINT = 218.7730 EAMBER (non-restraint) = -55046.3853 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 19500 TIME(PS) = 39.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -45014.7723 EKtot = 9751.1543 EPtot = -54765.9266 BOND = 174.9984 ANGLE = 321.8950 DIHED = 529.5155 1-4 NB = 212.6187 1-4 EEL = -3214.9935 VDWAALS = 6587.2604 EELEC = -59601.6586 EHBOND = 0.0000 RESTRAINT = 224.4377 EAMBER (non-restraint) = -54990.3643 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 304.51 PRESS = 0.0 Etot = -45059.6111 EKtot = 9880.5068 EPtot = -54940.1179 BOND = 176.6524 ANGLE = 333.7360 DIHED = 517.1172 1-4 NB = 212.6081 1-4 EEL = -3214.7126 VDWAALS = 6584.4740 EELEC = -59752.7208 EHBOND = 0.0000 RESTRAINT = 202.7277 EAMBER (non-restraint) = -55142.8457 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 20500 TIME(PS) = 41.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -45081.2131 EKtot = 9751.0439 EPtot = -54832.2570 BOND = 200.2995 ANGLE = 309.2966 DIHED = 532.9800 1-4 NB = 218.0695 1-4 EEL = -3223.8475 VDWAALS = 6739.6951 EELEC = -59832.5062 EHBOND = 0.0000 RESTRAINT = 223.7561 EAMBER (non-restraint) = -55056.0131 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 21000 TIME(PS) = 42.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -45143.8568 EKtot = 9741.4180 EPtot = -54885.2748 BOND = 190.6584 ANGLE = 337.0233 DIHED = 534.9115 1-4 NB = 205.8236 1-4 EEL = -3211.4700 VDWAALS = 6552.8310 EELEC = -59720.6609 EHBOND = 0.0000 RESTRAINT = 225.6084 EAMBER (non-restraint) = -55110.8831 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 21500 TIME(PS) = 43.000 TEMP(K) = 299.87 PRESS = 0.0 Etot = -45154.0904 EKtot = 9729.7979 EPtot = -54883.8882 BOND = 157.2445 ANGLE = 327.5267 DIHED = 534.3278 1-4 NB = 208.5213 1-4 EEL = -3203.9187 VDWAALS = 6481.6995 EELEC = -59616.2154 EHBOND = 0.0000 RESTRAINT = 226.9261 EAMBER (non-restraint) = -55110.8143 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 22000 TIME(PS) = 44.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -45165.3337 EKtot = 9790.5938 EPtot = -54955.9275 BOND = 185.2366 ANGLE = 328.7120 DIHED = 524.0167 1-4 NB = 214.8764 1-4 EEL = -3192.3375 VDWAALS = 6426.0955 EELEC = -59663.8956 EHBOND = 0.0000 RESTRAINT = 221.3684 EAMBER (non-restraint) = -55177.2959 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 22500 TIME(PS) = 45.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -45161.8844 EKtot = 9763.4551 EPtot = -54925.3394 BOND = 192.9948 ANGLE = 333.5086 DIHED = 528.5082 1-4 NB = 210.8971 1-4 EEL = -3219.2039 VDWAALS = 6501.5990 EELEC = -59707.6677 EHBOND = 0.0000 RESTRAINT = 234.0245 EAMBER (non-restraint) = -55159.3640 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 23000 TIME(PS) = 46.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -45191.5060 EKtot = 9742.1543 EPtot = -54933.6603 BOND = 195.9689 ANGLE = 330.5474 DIHED = 536.9288 1-4 NB = 209.3089 1-4 EEL = -3194.6327 VDWAALS = 6525.4651 EELEC = -59759.3076 EHBOND = 0.0000 RESTRAINT = 222.0608 EAMBER (non-restraint) = -55155.7211 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 23500 TIME(PS) = 47.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -45211.1002 EKtot = 9798.7578 EPtot = -55009.8580 BOND = 187.0699 ANGLE = 323.1969 DIHED = 534.7551 1-4 NB = 209.8820 1-4 EEL = -3192.8979 VDWAALS = 6574.4431 EELEC = -59862.4749 EHBOND = 0.0000 RESTRAINT = 216.1678 EAMBER (non-restraint) = -55226.0258 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 24000 TIME(PS) = 48.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -45271.1259 EKtot = 9806.8691 EPtot = -55077.9951 BOND = 199.7340 ANGLE = 320.9497 DIHED = 537.6203 1-4 NB = 208.5731 1-4 EEL = -3214.5741 VDWAALS = 6616.7633 EELEC = -59972.4846 EHBOND = 0.0000 RESTRAINT = 225.4231 EAMBER (non-restraint) = -55303.4182 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 24500 TIME(PS) = 49.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -45305.2360 EKtot = 9745.7578 EPtot = -55050.9939 BOND = 191.6813 ANGLE = 330.8039 DIHED = 529.1401 1-4 NB = 212.1451 1-4 EEL = -3194.3091 VDWAALS = 6769.9537 EELEC = -60122.9516 EHBOND = 0.0000 RESTRAINT = 232.5427 EAMBER (non-restraint) = -55283.5366 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 298.53 PRESS = 0.0 Etot = -45329.9623 EKtot = 9686.2910 EPtot = -55016.2533 BOND = 189.6164 ANGLE = 333.4089 DIHED = 533.5826 1-4 NB = 216.1865 1-4 EEL = -3203.2699 VDWAALS = 6726.8057 EELEC = -60031.2042 EHBOND = 0.0000 RESTRAINT = 218.6206 EAMBER (non-restraint) = -55234.8740 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 25500 TIME(PS) = 51.000 TEMP(K) = 298.82 PRESS = 0.0 Etot = -45334.7820 EKtot = 9695.8418 EPtot = -55030.6238 BOND = 183.5143 ANGLE = 334.3033 DIHED = 535.6335 1-4 NB = 201.6039 1-4 EEL = -3204.8147 VDWAALS = 6645.6307 EELEC = -59958.7900 EHBOND = 0.0000 RESTRAINT = 232.2953 EAMBER (non-restraint) = -55262.9191 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 26000 TIME(PS) = 52.000 TEMP(K) = 294.45 PRESS = 0.0 Etot = -45335.0994 EKtot = 9553.9512 EPtot = -54889.0505 BOND = 193.0075 ANGLE = 361.3315 DIHED = 525.5204 1-4 NB = 208.4492 1-4 EEL = -3237.0422 VDWAALS = 6561.9418 EELEC = -59731.7720 EHBOND = 0.0000 RESTRAINT = 229.5133 EAMBER (non-restraint) = -55118.5638 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 26500 TIME(PS) = 53.000 TEMP(K) = 296.82 PRESS = 0.0 Etot = -45323.6924 EKtot = 9630.9170 EPtot = -54954.6093 BOND = 199.4281 ANGLE = 314.3808 DIHED = 530.4720 1-4 NB = 206.5297 1-4 EEL = -3209.1657 VDWAALS = 6506.3652 EELEC = -59724.4521 EHBOND = 0.0000 RESTRAINT = 221.8327 EAMBER (non-restraint) = -55176.4421 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 27000 TIME(PS) = 54.000 TEMP(K) = 297.92 PRESS = 0.0 Etot = -45290.9899 EKtot = 9666.4102 EPtot = -54957.4000 BOND = 199.1058 ANGLE = 315.9975 DIHED = 523.0299 1-4 NB = 208.6015 1-4 EEL = -3211.4920 VDWAALS = 6635.8854 EELEC = -59855.1329 EHBOND = 0.0000 RESTRAINT = 226.6047 EAMBER (non-restraint) = -55184.0047 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 27500 TIME(PS) = 55.000 TEMP(K) = 299.87 PRESS = 0.0 Etot = -45296.0493 EKtot = 9729.8057 EPtot = -55025.8549 BOND = 181.4562 ANGLE = 336.1245 DIHED = 525.7815 1-4 NB = 206.0473 1-4 EEL = -3219.1513 VDWAALS = 6854.5394 EELEC = -60141.0934 EHBOND = 0.0000 RESTRAINT = 230.4409 EAMBER (non-restraint) = -55256.2958 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 28000 TIME(PS) = 56.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -45314.7871 EKtot = 9782.1123 EPtot = -55096.8994 BOND = 178.7247 ANGLE = 323.3475 DIHED = 522.9710 1-4 NB = 205.8694 1-4 EEL = -3207.0725 VDWAALS = 6644.9736 EELEC = -59986.6189 EHBOND = 0.0000 RESTRAINT = 220.9058 EAMBER (non-restraint) = -55317.8052 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 28500 TIME(PS) = 57.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -45334.6001 EKtot = 9745.3662 EPtot = -55079.9663 BOND = 178.1096 ANGLE = 326.7452 DIHED = 526.7373 1-4 NB = 212.0256 1-4 EEL = -3218.3251 VDWAALS = 6758.4170 EELEC = -60090.3227 EHBOND = 0.0000 RESTRAINT = 226.6468 EAMBER (non-restraint) = -55306.6131 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 29000 TIME(PS) = 58.000 TEMP(K) = 297.26 PRESS = 0.0 Etot = -45326.8667 EKtot = 9645.0283 EPtot = -54971.8951 BOND = 172.4299 ANGLE = 327.4421 DIHED = 534.8854 1-4 NB = 214.0036 1-4 EEL = -3217.1582 VDWAALS = 6636.8079 EELEC = -59872.8891 EHBOND = 0.0000 RESTRAINT = 232.5833 EAMBER (non-restraint) = -55204.4784 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 29500 TIME(PS) = 59.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -45338.5309 EKtot = 9803.5127 EPtot = -55142.0436 BOND = 175.8636 ANGLE = 310.7298 DIHED = 528.9285 1-4 NB = 209.9729 1-4 EEL = -3198.5155 VDWAALS = 6758.9131 EELEC = -60150.4215 EHBOND = 0.0000 RESTRAINT = 222.4856 EAMBER (non-restraint) = -55364.5292 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -45330.6969 EKtot = 9758.3975 EPtot = -55089.0944 BOND = 186.5310 ANGLE = 324.4523 DIHED = 540.0316 1-4 NB = 209.0028 1-4 EEL = -3200.2495 VDWAALS = 6725.9966 EELEC = -60086.2916 EHBOND = 0.0000 RESTRAINT = 211.4325 EAMBER (non-restraint) = -55300.5268 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 30500 TIME(PS) = 61.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -45330.2502 EKtot = 9843.8818 EPtot = -55174.1320 BOND = 176.1449 ANGLE = 319.0389 DIHED = 530.9018 1-4 NB = 209.4483 1-4 EEL = -3211.5255 VDWAALS = 6619.3221 EELEC = -60027.6849 EHBOND = 0.0000 RESTRAINT = 210.2224 EAMBER (non-restraint) = -55384.3545 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 31000 TIME(PS) = 62.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -45359.3229 EKtot = 9782.9297 EPtot = -55142.2526 BOND = 190.8586 ANGLE = 318.8079 DIHED = 544.1593 1-4 NB = 212.3899 1-4 EEL = -3222.3889 VDWAALS = 6697.1648 EELEC = -60118.9840 EHBOND = 0.0000 RESTRAINT = 235.7397 EAMBER (non-restraint) = -55377.9923 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 31500 TIME(PS) = 63.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -45384.9244 EKtot = 9774.2246 EPtot = -55159.1490 BOND = 182.3106 ANGLE = 320.8914 DIHED = 522.0650 1-4 NB = 205.9089 1-4 EEL = -3209.9452 VDWAALS = 6661.9105 EELEC = -60073.0105 EHBOND = 0.0000 RESTRAINT = 230.7203 EAMBER (non-restraint) = -55389.8693 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 32000 TIME(PS) = 64.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -45407.6460 EKtot = 9726.8564 EPtot = -55134.5024 BOND = 183.3295 ANGLE = 314.2289 DIHED = 525.6471 1-4 NB = 202.8044 1-4 EEL = -3214.4231 VDWAALS = 6811.1670 EELEC = -60183.7579 EHBOND = 0.0000 RESTRAINT = 226.5018 EAMBER (non-restraint) = -55361.0042 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 32500 TIME(PS) = 65.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -45408.8489 EKtot = 9767.8633 EPtot = -55176.7122 BOND = 182.5783 ANGLE = 312.3576 DIHED = 530.0696 1-4 NB = 207.1538 1-4 EEL = -3211.2090 VDWAALS = 6687.1240 EELEC = -60107.9481 EHBOND = 0.0000 RESTRAINT = 223.1616 EAMBER (non-restraint) = -55399.8738 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 33000 TIME(PS) = 66.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -45411.8653 EKtot = 9756.2998 EPtot = -55168.1651 BOND = 180.3346 ANGLE = 333.0619 DIHED = 519.6150 1-4 NB = 202.7549 1-4 EEL = -3222.2460 VDWAALS = 6744.6299 EELEC = -60147.3630 EHBOND = 0.0000 RESTRAINT = 221.0474 EAMBER (non-restraint) = -55389.2126 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 33500 TIME(PS) = 67.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -45407.0324 EKtot = 9817.9570 EPtot = -55224.9894 BOND = 183.3684 ANGLE = 299.1294 DIHED = 531.9757 1-4 NB = 209.9214 1-4 EEL = -3202.0902 VDWAALS = 6622.7351 EELEC = -60081.8875 EHBOND = 0.0000 RESTRAINT = 211.8583 EAMBER (non-restraint) = -55436.8477 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 34000 TIME(PS) = 68.000 TEMP(K) = 299.29 PRESS = 0.0 Etot = -45368.1530 EKtot = 9710.8994 EPtot = -55079.0524 BOND = 179.9022 ANGLE = 318.0548 DIHED = 532.6147 1-4 NB = 210.2323 1-4 EEL = -3194.7742 VDWAALS = 6560.6973 EELEC = -59909.2050 EHBOND = 0.0000 RESTRAINT = 223.4255 EAMBER (non-restraint) = -55302.4779 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 34500 TIME(PS) = 69.000 TEMP(K) = 299.00 PRESS = 0.0 Etot = -45373.0462 EKtot = 9701.6182 EPtot = -55074.6644 BOND = 199.3586 ANGLE = 309.5511 DIHED = 533.5928 1-4 NB = 214.4282 1-4 EEL = -3213.7372 VDWAALS = 6661.0664 EELEC = -60004.3526 EHBOND = 0.0000 RESTRAINT = 225.4284 EAMBER (non-restraint) = -55300.0927 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 304.61 PRESS = 0.0 Etot = -45400.0133 EKtot = 9883.6523 EPtot = -55283.6657 BOND = 169.4153 ANGLE = 323.0487 DIHED = 522.2720 1-4 NB = 208.3422 1-4 EEL = -3212.1088 VDWAALS = 6621.7182 EELEC = -60113.1959 EHBOND = 0.0000 RESTRAINT = 196.8427 EAMBER (non-restraint) = -55480.5084 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 35500 TIME(PS) = 71.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -45389.2281 EKtot = 9771.6504 EPtot = -55160.8785 BOND = 165.3660 ANGLE = 332.8515 DIHED = 536.5009 1-4 NB = 198.2479 1-4 EEL = -3195.3879 VDWAALS = 6609.3671 EELEC = -60043.5177 EHBOND = 0.0000 RESTRAINT = 235.6937 EAMBER (non-restraint) = -55396.5722 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 36000 TIME(PS) = 72.000 TEMP(K) = 298.69 PRESS = 0.0 Etot = -45386.9531 EKtot = 9691.5303 EPtot = -55078.4833 BOND = 171.7216 ANGLE = 338.4615 DIHED = 531.1097 1-4 NB = 204.7532 1-4 EEL = -3200.1958 VDWAALS = 6636.3553 EELEC = -59978.7651 EHBOND = 0.0000 RESTRAINT = 218.0763 EAMBER (non-restraint) = -55296.5596 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 36500 TIME(PS) = 73.000 TEMP(K) = 299.13 PRESS = 0.0 Etot = -45362.6887 EKtot = 9705.8359 EPtot = -55068.5247 BOND = 174.7786 ANGLE = 329.0125 DIHED = 537.2170 1-4 NB = 213.5179 1-4 EEL = -3217.7023 VDWAALS = 6657.8354 EELEC = -59987.3957 EHBOND = 0.0000 RESTRAINT = 224.2119 EAMBER (non-restraint) = -55292.7366 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 37000 TIME(PS) = 74.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -45365.6917 EKtot = 9750.4912 EPtot = -55116.1829 BOND = 189.3189 ANGLE = 326.7488 DIHED = 535.3310 1-4 NB = 214.9575 1-4 EEL = -3202.4987 VDWAALS = 6683.7232 EELEC = -60097.8427 EHBOND = 0.0000 RESTRAINT = 234.0790 EAMBER (non-restraint) = -55350.2620 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 37500 TIME(PS) = 75.000 TEMP(K) = 298.12 PRESS = 0.0 Etot = -45372.9107 EKtot = 9673.1641 EPtot = -55046.0748 BOND = 176.1197 ANGLE = 323.7517 DIHED = 536.6214 1-4 NB = 206.4295 1-4 EEL = -3201.0829 VDWAALS = 6643.9226 EELEC = -59944.5190 EHBOND = 0.0000 RESTRAINT = 212.6823 EAMBER (non-restraint) = -55258.7571 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 38000 TIME(PS) = 76.000 TEMP(K) = 297.64 PRESS = 0.0 Etot = -45394.2239 EKtot = 9657.3691 EPtot = -55051.5931 BOND = 181.4542 ANGLE = 347.0892 DIHED = 526.5516 1-4 NB = 201.6212 1-4 EEL = -3208.6544 VDWAALS = 6779.7338 EELEC = -60093.6353 EHBOND = 0.0000 RESTRAINT = 214.2465 EAMBER (non-restraint) = -55265.8396 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 38500 TIME(PS) = 77.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -45382.8116 EKtot = 9779.6064 EPtot = -55162.4180 BOND = 180.7480 ANGLE = 320.6291 DIHED = 533.8934 1-4 NB = 206.6158 1-4 EEL = -3210.2297 VDWAALS = 6711.0623 EELEC = -60130.1100 EHBOND = 0.0000 RESTRAINT = 224.9729 EAMBER (non-restraint) = -55387.3910 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 39000 TIME(PS) = 78.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -45414.6032 EKtot = 9837.0186 EPtot = -55251.6218 BOND = 177.1052 ANGLE = 336.3376 DIHED = 523.6763 1-4 NB = 206.7109 1-4 EEL = -3192.5478 VDWAALS = 6659.9763 EELEC = -60190.3327 EHBOND = 0.0000 RESTRAINT = 227.4523 EAMBER (non-restraint) = -55479.0741 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 39500 TIME(PS) = 79.000 TEMP(K) = 298.20 PRESS = 0.0 Etot = -45433.7460 EKtot = 9675.5830 EPtot = -55109.3291 BOND = 174.1937 ANGLE = 329.9921 DIHED = 541.3489 1-4 NB = 209.4982 1-4 EEL = -3205.9978 VDWAALS = 6657.9096 EELEC = -60045.1097 EHBOND = 0.0000 RESTRAINT = 228.8360 EAMBER (non-restraint) = -55338.1651 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 299.16 PRESS = 0.0 Etot = -45427.5020 EKtot = 9706.7832 EPtot = -55134.2852 BOND = 180.6587 ANGLE = 309.4388 DIHED = 539.9643 1-4 NB = 212.7840 1-4 EEL = -3216.8674 VDWAALS = 6559.3635 EELEC = -59930.4225 EHBOND = 0.0000 RESTRAINT = 210.7953 EAMBER (non-restraint) = -55345.0805 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 40500 TIME(PS) = 81.000 TEMP(K) = 296.51 PRESS = 0.0 Etot = -45432.0747 EKtot = 9620.8525 EPtot = -55052.9272 BOND = 211.6370 ANGLE = 321.7803 DIHED = 532.0217 1-4 NB = 220.1427 1-4 EEL = -3222.4747 VDWAALS = 6647.3661 EELEC = -59968.4637 EHBOND = 0.0000 RESTRAINT = 205.0633 EAMBER (non-restraint) = -55257.9906 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 41000 TIME(PS) = 82.000 TEMP(K) = 295.11 PRESS = 0.0 Etot = -45401.6318 EKtot = 9575.4150 EPtot = -54977.0468 BOND = 193.7182 ANGLE = 322.4430 DIHED = 535.8046 1-4 NB = 214.5919 1-4 EEL = -3214.0015 VDWAALS = 6404.6192 EELEC = -59663.8572 EHBOND = 0.0000 RESTRAINT = 229.6350 EAMBER (non-restraint) = -55206.6819 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 41500 TIME(PS) = 83.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -45409.7474 EKtot = 9756.8994 EPtot = -55166.6468 BOND = 197.2459 ANGLE = 321.0970 DIHED = 533.1845 1-4 NB = 212.9372 1-4 EEL = -3208.0792 VDWAALS = 6724.9838 EELEC = -60170.7390 EHBOND = 0.0000 RESTRAINT = 222.7231 EAMBER (non-restraint) = -55389.3699 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 42000 TIME(PS) = 84.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -45416.7258 EKtot = 9823.8887 EPtot = -55240.6145 BOND = 166.0628 ANGLE = 341.4043 DIHED = 531.6931 1-4 NB = 211.2590 1-4 EEL = -3213.3018 VDWAALS = 6751.9969 EELEC = -60260.1769 EHBOND = 0.0000 RESTRAINT = 230.4481 EAMBER (non-restraint) = -55471.0626 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 42500 TIME(PS) = 85.000 TEMP(K) = 299.83 PRESS = 0.0 Etot = -45420.9736 EKtot = 9728.4463 EPtot = -55149.4199 BOND = 188.7093 ANGLE = 319.0727 DIHED = 533.7124 1-4 NB = 209.1585 1-4 EEL = -3229.1195 VDWAALS = 6588.4265 EELEC = -59963.5944 EHBOND = 0.0000 RESTRAINT = 204.2145 EAMBER (non-restraint) = -55353.6345 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 43000 TIME(PS) = 86.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = -45412.0119 EKtot = 9732.5791 EPtot = -55144.5910 BOND = 177.0679 ANGLE = 342.4393 DIHED = 529.5304 1-4 NB = 209.7400 1-4 EEL = -3214.5862 VDWAALS = 6669.7902 EELEC = -60080.0156 EHBOND = 0.0000 RESTRAINT = 221.4431 EAMBER (non-restraint) = -55366.0340 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 43500 TIME(PS) = 87.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -45426.6312 EKtot = 9753.2471 EPtot = -55179.8783 BOND = 204.0814 ANGLE = 306.8052 DIHED = 528.8123 1-4 NB = 214.5579 1-4 EEL = -3228.3966 VDWAALS = 6674.3367 EELEC = -60110.8325 EHBOND = 0.0000 RESTRAINT = 230.7573 EAMBER (non-restraint) = -55410.6356 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 44000 TIME(PS) = 88.000 TEMP(K) = 299.55 PRESS = 0.0 Etot = -45416.9454 EKtot = 9719.4922 EPtot = -55136.4376 BOND = 191.5621 ANGLE = 327.1194 DIHED = 532.1868 1-4 NB = 205.5540 1-4 EEL = -3217.8612 VDWAALS = 6578.0837 EELEC = -59974.3795 EHBOND = 0.0000 RESTRAINT = 221.2972 EAMBER (non-restraint) = -55357.7348 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 44500 TIME(PS) = 89.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -45419.8512 EKtot = 9776.9160 EPtot = -55196.7673 BOND = 194.2384 ANGLE = 310.6618 DIHED = 528.2354 1-4 NB = 208.9581 1-4 EEL = -3206.8381 VDWAALS = 6504.9088 EELEC = -59948.5804 EHBOND = 0.0000 RESTRAINT = 211.6489 EAMBER (non-restraint) = -55408.4161 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -45426.1989 EKtot = 9764.1348 EPtot = -55190.3337 BOND = 177.6420 ANGLE = 329.3355 DIHED = 537.0850 1-4 NB = 208.2487 1-4 EEL = -3214.1333 VDWAALS = 6675.4415 EELEC = -60156.6035 EHBOND = 0.0000 RESTRAINT = 252.6505 EAMBER (non-restraint) = -55442.9841 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 45500 TIME(PS) = 91.000 TEMP(K) = 296.54 PRESS = 0.0 Etot = -45432.9449 EKtot = 9621.9316 EPtot = -55054.8765 BOND = 179.0317 ANGLE = 331.7823 DIHED = 531.2385 1-4 NB = 209.5591 1-4 EEL = -3206.5444 VDWAALS = 6723.2673 EELEC = -60049.8405 EHBOND = 0.0000 RESTRAINT = 226.6295 EAMBER (non-restraint) = -55281.5060 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 46000 TIME(PS) = 92.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -45436.7477 EKtot = 9789.1426 EPtot = -55225.8902 BOND = 192.0331 ANGLE = 333.6134 DIHED = 525.3649 1-4 NB = 206.5330 1-4 EEL = -3224.6645 VDWAALS = 6776.0024 EELEC = -60259.9262 EHBOND = 0.0000 RESTRAINT = 225.1536 EAMBER (non-restraint) = -55451.0439 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 46500 TIME(PS) = 93.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -45433.1906 EKtot = 9840.5645 EPtot = -55273.7550 BOND = 184.8623 ANGLE = 324.8853 DIHED = 529.2148 1-4 NB = 206.2616 1-4 EEL = -3208.2265 VDWAALS = 6709.9676 EELEC = -60236.5044 EHBOND = 0.0000 RESTRAINT = 215.7842 EAMBER (non-restraint) = -55489.5392 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 47000 TIME(PS) = 94.000 TEMP(K) = 299.14 PRESS = 0.0 Etot = -45444.2840 EKtot = 9706.1934 EPtot = -55150.4774 BOND = 179.0238 ANGLE = 339.7633 DIHED = 520.6163 1-4 NB = 199.3713 1-4 EEL = -3215.9550 VDWAALS = 6685.1121 EELEC = -60085.8001 EHBOND = 0.0000 RESTRAINT = 227.3909 EAMBER (non-restraint) = -55377.8683 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 47500 TIME(PS) = 95.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -45429.2971 EKtot = 9802.0244 EPtot = -55231.3215 BOND = 177.3117 ANGLE = 319.0549 DIHED = 525.6842 1-4 NB = 216.1217 1-4 EEL = -3213.0917 VDWAALS = 6847.0209 EELEC = -60307.7440 EHBOND = 0.0000 RESTRAINT = 204.3208 EAMBER (non-restraint) = -55435.6423 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 48000 TIME(PS) = 96.000 TEMP(K) = 299.20 PRESS = 0.0 Etot = -45439.7253 EKtot = 9708.0918 EPtot = -55147.8171 BOND = 175.8316 ANGLE = 318.1435 DIHED = 533.6492 1-4 NB = 208.3914 1-4 EEL = -3225.8904 VDWAALS = 6794.6220 EELEC = -60156.6768 EHBOND = 0.0000 RESTRAINT = 204.1123 EAMBER (non-restraint) = -55351.9294 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 48500 TIME(PS) = 97.000 TEMP(K) = 297.52 PRESS = 0.0 Etot = -45410.5591 EKtot = 9653.5986 EPtot = -55064.1577 BOND = 176.1642 ANGLE = 323.3564 DIHED = 530.7618 1-4 NB = 211.3160 1-4 EEL = -3214.2675 VDWAALS = 6559.0563 EELEC = -59862.6325 EHBOND = 0.0000 RESTRAINT = 212.0876 EAMBER (non-restraint) = -55276.2453 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 49000 TIME(PS) = 98.000 TEMP(K) = 298.53 PRESS = 0.0 Etot = -45396.8444 EKtot = 9686.4199 EPtot = -55083.2643 BOND = 178.0124 ANGLE = 326.4828 DIHED = 532.0918 1-4 NB = 206.0950 1-4 EEL = -3198.8922 VDWAALS = 6598.6820 EELEC = -59948.2721 EHBOND = 0.0000 RESTRAINT = 222.5359 EAMBER (non-restraint) = -55305.8002 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 49500 TIME(PS) = 99.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -45382.4441 EKtot = 9739.3447 EPtot = -55121.7888 BOND = 190.5789 ANGLE = 315.8651 DIHED = 530.8695 1-4 NB = 209.8616 1-4 EEL = -3226.3061 VDWAALS = 6744.7119 EELEC = -60111.1762 EHBOND = 0.0000 RESTRAINT = 223.8065 EAMBER (non-restraint) = -55345.5953 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 297.40 PRESS = 0.0 Etot = -45381.1858 EKtot = 9649.8145 EPtot = -55031.0002 BOND = 168.5027 ANGLE = 338.3350 DIHED = 538.0130 1-4 NB = 213.4207 1-4 EEL = -3229.3397 VDWAALS = 6620.4344 EELEC = -59903.1057 EHBOND = 0.0000 RESTRAINT = 222.7392 EAMBER (non-restraint) = -55253.7395 ------------------------------------------------------------------------------ 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 = 50000 TIME(PS) = 100.000 TEMP(K) = 286.58 PRESS = 0.0 Etot = -46391.6200 EKtot = 9298.5545 EPtot = -55690.1744 BOND = 174.5552 ANGLE = 315.1321 DIHED = 528.5031 1-4 NB = 208.9018 1-4 EEL = -3211.5501 VDWAALS = 6886.9423 EELEC = -60808.4079 EHBOND = 0.0000 RESTRAINT = 215.7491 EAMBER (non-restraint) = -55905.9235 ------------------------------------------------------------------------------ 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 = 50000 TIME(PS) = 100.000 TEMP(K) = 38.66 PRESS = 0.0 Etot = 3306.4419 EKtot = 1254.4385 EPtot = 2066.0805 BOND = 26.5042 ANGLE = 32.3149 DIHED = 9.1178 1-4 NB = 4.6063 1-4 EEL = 10.3062 VDWAALS = 739.6882 EELEC = 2715.6010 EHBOND = 0.0000 RESTRAINT = 23.0269 EAMBER (non-restraint) = 2043.0536 ------------------------------------------------------------------------------ NMR restraints on final step: -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 8.28 5.42 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.00 | Shake 0.37 0.24 | RunMD 143.88 94.26 | Other 0.11 0.08 | ------------------------------ | Total 152.65 | 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 0.08 0.06 | --------------------------------- | Total 0.08 0.06 | 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 10500 steps: | Elapsed(s) = 32.46 Per Step(ms) = 3.09 | ns/day = 55.90 seconds/ns = 1545.60 | | Average timings for all steps: | Elapsed(s) = 153.25 Per Step(ms) = 3.06 | ns/day = 56.38 seconds/ns = 1532.49 | ----------------------------------------------------- | Setup CPU time: 2.69 seconds | NonSetup CPU time: 152.65 seconds | Total CPU time: 155.33 seconds 0.04 hours | Setup wall time: 3 seconds | NonSetup wall time: 153 seconds | Total wall time: 156 seconds 0.04 hours