------------------------------------------------------- Amber 18 PMEMD 2018 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 18 | Run on 03/24/2021 at 08:06:49 | Executable path: pmemd | Working directory: /lustre04/scratch/aanshi/Bilayer_Shahin | Hostname: blg4707 [-O]verwriting output File Assignments: | MDIN: step6.2_equilibration.mdin | MDOUT: step6.2_equilibration.mdout | INPCRD: step6.1_equilibration.rst7 | PARM: step5_input.parm7 | RESTRT: step6.2_equilibration.rst7 | REFC: step5_input.rst7 | MDVEL: mdvel | MDEN: mden | MDCRD: step6.2_equilibration.nc | MDINFO: step6.2_equilibration.mdinfo | MDFRC: mdfrc Here is the input file: A NVT simulation for common production-level simulations &cntrl imin=0, ! No minimization irest=1, ! This IS a restart of an old MD simulation ntx=5, ! So our inpcrd file has velocities ! Temperature control ntt=3, ! Langevin dynamics gamma_ln=1.0, ! Friction coefficient (ps^-1) temp0=300, ! Target temperature ! Potential energy control cut=9.0, ! nonbonded cutoff, in angstroms ! MD settings nstlim=125000, ! 125K steps, 125 ps total dt=0.001, ! time step (ps) ! SHAKE ntc=2, ! Constrain bonds containing hydrogen ntf=2, ! Do not calculate forces of bonds containing hydrogen ! Control how often information is printed ntpr=1000, ! Print energies every 1000 steps ntwx=5000, ! Print coordinates every 5000 steps to the trajectory ntwr=10000, ! Print a restart file every 10K steps (can be less frequent ! ntwv=-1, ! Uncomment to also print velocities to trajectory ! ntwf=-1, ! Uncomment to also print forces to trajectory ntxo=2, ! Write NetCDF format ioutfm=1, ! Write NetCDF format (always do this!) ! Wrap coordinates when printing them to the same unit cell iwrap=0, ! Restraint options ntr=1, ! Positional restraints for proteins, sugars, ligands, and l nmropt=1, ! Dihedral restraints for sugars and lipids ! Set water atom/residue names for SETTLE recognition watnam='WAT', ! Water residues are named WAT owtnm='O', ! Water oxygens are named O / &wt type='END' / DISANG=step6.2_equilibration.rest LISTIN=POUT LISTOUT=POUT &end Protein posres 5.0 RES 1 233 234 466 467 699 700 932 933 1165 1166 1398 END Membrane posres 2.5 FIND P31 * * PC SEARCH RES 1 62201 END END Note: ig = -1. Setting random seed to 941754 based on wallclock time in microseconds. | irandom = 1, using AMBER's internal random number generator (default). | Conditional Compilation Defines Used: | FFTW_FFT | BINTRAJ | MKL | EMIL | Largest sphere to fit in unit cell has radius = 64.126 | New format PARM file being parsed. | Version = 1.000 Date = 03/18/21 Time = 21:45:09 | 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 = 266568 NTYPES = 22 NBONH = 229314 MBONA = 36957 NTHETH = 123645 MTHETA = 45579 NPHIH = 206310 MPHIA = 138084 NHPARM = 0 NPARM = 0 NNB = 734297 NRES = 62201 NBONA = 36957 NTHETA = 45579 NPHIA = 138084 NUMBND = 86 NUMANG = 195 NPTRA = 416 NATYP = 0 NPHB = 0 IFBOX = 1 NMXRS = 40 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 30 30 25 | Direct force subcell size = 5.0018 5.0018 5.1301 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 1 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 10000 iwrap = 0, ntwx = 5000, 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 = 9.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 1 restraint_wt = 0.00000 Molecular dynamics: nstlim = 125000, nscm = 0, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 941754 temp0 = 300.00000, tempi = 0.00000, gamma_ln= 1.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 NMR refinement options: iscale = 0, noeskp = 1, ipnlty = 1, mxsub = 1 scalm = 100.00000, pencut = 0.10000, tausw = 0.10000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 150.055 Box Y = 150.055 Box Z = 128.253 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 160 NFFT2 = 160 NFFT3 = 135 Cutoff= 9.000 Tol =0.100E-04 Ewald Coefficient = 0.30768 Interpolation order = 4 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES ----- READING GROUP 1; TITLE: Protein posres GROUP 1 HAS HARMONIC CONSTRAINTS 5.00000 GRP 1 RES 1 TO 233 GRP 1 RES 234 TO 466 GRP 1 RES 467 TO 699 GRP 1 RES 700 TO 932 GRP 1 RES 933 TO 1165 GRP 1 RES 1166 TO 1398 Number of atoms in this group = 23094 ----- READING GROUP 2; TITLE: Membrane posres GROUP 2 HAS HARMONIC CONSTRAINTS 2.50000 ALL ATOMS THAT MEET 1 OF THE FOLLOWING SPECIFICATIONS WILL BE INCLUDED IN GROUP BELOW GRAPH NAME = P31 SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = PC GRP 2 RES 1 TO 62201 Number of atoms in this group = 561 ----- END OF GROUP READ ----- -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 125.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: ** No weight changes given ** RESTRAINTS: Requested file redirections: DISANG = step6.2_equilibration.rest LISTIN = POUT LISTOUT = POUT Restraints will be read from file: step6.2_equilibration.rest Here are comments from the DISANG input file: ** No restraint defined ** Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 59078 Sum of charges from parm topology file = 0.00055455 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 7920108 | Integers 15554205 | Nonbonded Pairs Initial Allocation: 60777504 -------------------------------------------------------------------------------- 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 = 1000 TIME(PS) = 126.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -544178.6324 EKtot = 170560.5436 EPtot = -714739.1760 BOND = 11927.7003 ANGLE = 44689.3411 DIHED = 25326.7275 1-4 NB = 12888.5355 1-4 EEL = -119358.4728 VDWAALS = 44816.6263 EELEC = -740009.1845 EHBOND = 0.0000 RESTRAINT = 4979.5506 EAMBER (non-restraint) = -719718.7265 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2000 TIME(PS) = 127.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -544048.1345 EKtot = 170229.1532 EPtot = -714277.2877 BOND = 12232.3079 ANGLE = 44807.4295 DIHED = 25297.5165 1-4 NB = 12937.7073 1-4 EEL = -119495.1654 VDWAALS = 44906.4184 EELEC = -739930.9408 EHBOND = 0.0000 RESTRAINT = 4967.4389 EAMBER (non-restraint) = -719244.7266 Ewald error estimate: 0.2778E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3000 TIME(PS) = 128.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -544000.1843 EKtot = 170257.3260 EPtot = -714257.5103 BOND = 12358.6457 ANGLE = 44711.7070 DIHED = 25309.6466 1-4 NB = 12830.2024 1-4 EEL = -119344.2899 VDWAALS = 45672.8396 EELEC = -740837.9916 EHBOND = 0.0000 RESTRAINT = 5041.7298 EAMBER (non-restraint) = -719299.2401 Ewald error estimate: 0.4381E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4000 TIME(PS) = 129.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -544138.7552 EKtot = 170088.7263 EPtot = -714227.4814 BOND = 12286.6420 ANGLE = 44551.8612 DIHED = 25264.5323 1-4 NB = 12837.7450 1-4 EEL = -119508.3722 VDWAALS = 45142.0886 EELEC = -739799.0965 EHBOND = 0.0000 RESTRAINT = 4997.1182 EAMBER (non-restraint) = -719224.5997 Ewald error estimate: 0.5503E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5000 TIME(PS) = 130.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -543954.1720 EKtot = 170076.0159 EPtot = -714030.1879 BOND = 12352.5996 ANGLE = 44696.3301 DIHED = 25195.3649 1-4 NB = 12858.1323 1-4 EEL = -119419.1470 VDWAALS = 45187.7657 EELEC = -740063.7023 EHBOND = 0.0000 RESTRAINT = 5162.4688 EAMBER (non-restraint) = -719192.6567 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6000 TIME(PS) = 131.000 TEMP(K) = 299.87 PRESS = 0.0 Etot = -544341.5959 EKtot = 169947.0929 EPtot = -714288.6887 BOND = 12265.3557 ANGLE = 44546.7638 DIHED = 25288.9205 1-4 NB = 12848.7299 1-4 EEL = -119488.7442 VDWAALS = 45090.1190 EELEC = -739908.9595 EHBOND = 0.0000 RESTRAINT = 5069.1261 EAMBER (non-restraint) = -719357.8149 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7000 TIME(PS) = 132.000 TEMP(K) = 299.76 PRESS = 0.0 Etot = -544287.6239 EKtot = 169885.8481 EPtot = -714173.4720 BOND = 12141.8296 ANGLE = 44715.0342 DIHED = 25166.7635 1-4 NB = 12845.5057 1-4 EEL = -119303.2687 VDWAALS = 44599.1875 EELEC = -739452.2181 EHBOND = 0.0000 RESTRAINT = 5113.6944 EAMBER (non-restraint) = -719287.1664 Ewald error estimate: 0.3976E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8000 TIME(PS) = 133.000 TEMP(K) = 299.51 PRESS = 0.0 Etot = -544772.6026 EKtot = 169745.5085 EPtot = -714518.1111 BOND = 12115.0837 ANGLE = 44562.1318 DIHED = 25221.4788 1-4 NB = 12943.0138 1-4 EEL = -119344.1225 VDWAALS = 45224.9689 EELEC = -740315.5351 EHBOND = 0.0000 RESTRAINT = 5074.8694 EAMBER (non-restraint) = -719592.9805 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9000 TIME(PS) = 134.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -544198.3255 EKtot = 170195.4968 EPtot = -714393.8223 BOND = 12020.8608 ANGLE = 44958.4868 DIHED = 25232.9716 1-4 NB = 12919.2720 1-4 EEL = -119297.5632 VDWAALS = 45163.1423 EELEC = -740459.1729 EHBOND = 0.0000 RESTRAINT = 5068.1803 EAMBER (non-restraint) = -719462.0026 Ewald error estimate: 0.7411E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10000 TIME(PS) = 135.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -544935.4248 EKtot = 170104.4595 EPtot = -715039.8843 BOND = 12253.3917 ANGLE = 44665.4072 DIHED = 25278.6891 1-4 NB = 12956.5098 1-4 EEL = -119266.0774 VDWAALS = 45800.2241 EELEC = -741787.9977 EHBOND = 0.0000 RESTRAINT = 5059.9687 EAMBER (non-restraint) = -720099.8530 Ewald error estimate: 0.2474E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11000 TIME(PS) = 136.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -545112.5554 EKtot = 170069.6107 EPtot = -715182.1661 BOND = 12146.1552 ANGLE = 44824.6361 DIHED = 25375.5984 1-4 NB = 12912.4357 1-4 EEL = -119393.7560 VDWAALS = 44906.7027 EELEC = -741090.0315 EHBOND = 0.0000 RESTRAINT = 5136.0933 EAMBER (non-restraint) = -720318.2594 Ewald error estimate: 0.2310E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12000 TIME(PS) = 137.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -544614.0295 EKtot = 169981.5247 EPtot = -714595.5542 BOND = 12222.8467 ANGLE = 45013.0599 DIHED = 25236.2138 1-4 NB = 12892.2267 1-4 EEL = -119419.7255 VDWAALS = 45253.0908 EELEC = -740939.1136 EHBOND = 0.0000 RESTRAINT = 5145.8471 EAMBER (non-restraint) = -719741.4013 Ewald error estimate: 0.3551E-05 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13000 TIME(PS) = 138.000 TEMP(K) = 299.53 PRESS = 0.0 Etot = -545061.3414 EKtot = 169757.4061 EPtot = -714818.7476 BOND = 12337.1313 ANGLE = 44875.4097 DIHED = 25233.7891 1-4 NB = 12865.4339 1-4 EEL = -119400.2366 VDWAALS = 45424.7559 EELEC = -741234.8757 EHBOND = 0.0000 RESTRAINT = 5079.8448 EAMBER (non-restraint) = -719898.5923 Ewald error estimate: 0.5827E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14000 TIME(PS) = 139.000 TEMP(K) = 299.97 PRESS = 0.0 Etot = -545204.5604 EKtot = 170004.9610 EPtot = -715209.5214 BOND = 12178.3217 ANGLE = 44743.5236 DIHED = 25203.6880 1-4 NB = 12862.8573 1-4 EEL = -119520.9300 VDWAALS = 45704.2986 EELEC = -741472.5570 EHBOND = 0.0000 RESTRAINT = 5091.2764 EAMBER (non-restraint) = -720300.7978 Ewald error estimate: 0.2585E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15000 TIME(PS) = 140.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -545355.9794 EKtot = 170115.1855 EPtot = -715471.1650 BOND = 12259.3441 ANGLE = 44929.8861 DIHED = 25260.5837 1-4 NB = 12789.6908 1-4 EEL = -119301.8259 VDWAALS = 45242.0344 EELEC = -741830.7173 EHBOND = 0.0000 RESTRAINT = 5179.8391 EAMBER (non-restraint) = -720651.0041 Ewald error estimate: 0.4392E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16000 TIME(PS) = 141.000 TEMP(K) = 299.86 PRESS = 0.0 Etot = -545577.9571 EKtot = 169940.4341 EPtot = -715518.3912 BOND = 12245.9010 ANGLE = 44767.8627 DIHED = 25140.7297 1-4 NB = 12824.7996 1-4 EEL = -119399.5529 VDWAALS = 45302.7195 EELEC = -741536.8835 EHBOND = 0.0000 RESTRAINT = 5136.0327 EAMBER (non-restraint) = -720654.4238 Ewald error estimate: 0.5499E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 17000 TIME(PS) = 142.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -545397.7792 EKtot = 170603.3439 EPtot = -716001.1231 BOND = 12122.1171 ANGLE = 44399.6852 DIHED = 25278.2971 1-4 NB = 12828.1165 1-4 EEL = -119285.1150 VDWAALS = 45005.5201 EELEC = -741392.6600 EHBOND = 0.0000 RESTRAINT = 5042.9160 EAMBER (non-restraint) = -721044.0391 Ewald error estimate: 0.9225E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 18000 TIME(PS) = 143.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -545227.4808 EKtot = 170034.7313 EPtot = -715262.2122 BOND = 12186.1621 ANGLE = 44682.8783 DIHED = 25259.4344 1-4 NB = 12890.4914 1-4 EEL = -119520.4492 VDWAALS = 45155.1842 EELEC = -741043.1093 EHBOND = 0.0000 RESTRAINT = 5127.1959 EAMBER (non-restraint) = -720389.4081 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 19000 TIME(PS) = 144.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -545569.7563 EKtot = 170023.0663 EPtot = -715592.8225 BOND = 12041.7594 ANGLE = 44738.8330 DIHED = 25303.7731 1-4 NB = 12858.2564 1-4 EEL = -119318.3198 VDWAALS = 46345.8631 EELEC = -742716.8452 EHBOND = 0.0000 RESTRAINT = 5153.8575 EAMBER (non-restraint) = -720746.6801 Ewald error estimate: 0.6607E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 20000 TIME(PS) = 145.000 TEMP(K) = 299.97 PRESS = 0.0 Etot = -545509.3569 EKtot = 170004.4923 EPtot = -715513.8492 BOND = 12148.9688 ANGLE = 44614.3276 DIHED = 25160.3065 1-4 NB = 12822.1500 1-4 EEL = -119181.0310 VDWAALS = 45348.7719 EELEC = -741457.5754 EHBOND = 0.0000 RESTRAINT = 5030.2325 EAMBER (non-restraint) = -720544.0817 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 21000 TIME(PS) = 146.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -545356.9752 EKtot = 170237.8932 EPtot = -715594.8684 BOND = 12157.1133 ANGLE = 44594.8034 DIHED = 25351.8408 1-4 NB = 12948.3374 1-4 EEL = -119146.6267 VDWAALS = 44884.1807 EELEC = -741462.6570 EHBOND = 0.0000 RESTRAINT = 5078.1396 EAMBER (non-restraint) = -720673.0080 Ewald error estimate: 0.5906E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 22000 TIME(PS) = 147.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -545091.4090 EKtot = 170259.6991 EPtot = -715351.1080 BOND = 12172.9501 ANGLE = 44631.8325 DIHED = 25187.7779 1-4 NB = 12897.9362 1-4 EEL = -119355.7934 VDWAALS = 45506.4386 EELEC = -741417.6571 EHBOND = 0.0000 RESTRAINT = 5025.4072 EAMBER (non-restraint) = -720376.5153 Ewald error estimate: 0.9607E-05 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 23000 TIME(PS) = 148.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -546180.0925 EKtot = 170348.8474 EPtot = -716528.9399 BOND = 12133.0155 ANGLE = 44457.7305 DIHED = 25298.5391 1-4 NB = 12863.3499 1-4 EEL = -119369.5583 VDWAALS = 45036.3351 EELEC = -741951.3341 EHBOND = 0.0000 RESTRAINT = 5002.9824 EAMBER (non-restraint) = -721531.9223 Ewald error estimate: 0.6670E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 24000 TIME(PS) = 149.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -545831.2435 EKtot = 170145.5185 EPtot = -715976.7620 BOND = 12158.5622 ANGLE = 44670.8813 DIHED = 25155.6748 1-4 NB = 12958.0802 1-4 EEL = -119415.7021 VDWAALS = 44780.1023 EELEC = -741279.2184 EHBOND = 0.0000 RESTRAINT = 4994.8577 EAMBER (non-restraint) = -720971.6197 Ewald error estimate: 0.1141E-05 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 25000 TIME(PS) = 150.000 TEMP(K) = 299.59 PRESS = 0.0 Etot = -546356.1349 EKtot = 169788.4066 EPtot = -716144.5415 BOND = 12184.2273 ANGLE = 44495.5463 DIHED = 25309.6612 1-4 NB = 12920.3152 1-4 EEL = -119409.4431 VDWAALS = 45688.5664 EELEC = -742389.1185 EHBOND = 0.0000 RESTRAINT = 5055.7036 EAMBER (non-restraint) = -721200.2451 Ewald error estimate: 0.6858E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 26000 TIME(PS) = 151.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -545797.6509 EKtot = 169986.9402 EPtot = -715784.5911 BOND = 12275.1515 ANGLE = 44566.4639 DIHED = 25286.8061 1-4 NB = 12808.2397 1-4 EEL = -119299.6608 VDWAALS = 45544.7910 EELEC = -742017.7332 EHBOND = 0.0000 RESTRAINT = 5051.3507 EAMBER (non-restraint) = -720835.9418 Ewald error estimate: 0.4186E-05 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 27000 TIME(PS) = 152.000 TEMP(K) = 299.36 PRESS = 0.0 Etot = -545602.2909 EKtot = 169658.9224 EPtot = -715261.2133 BOND = 12132.3143 ANGLE = 44832.5998 DIHED = 25177.9215 1-4 NB = 12880.8938 1-4 EEL = -119267.4446 VDWAALS = 45074.5211 EELEC = -741164.8569 EHBOND = 0.0000 RESTRAINT = 5072.8378 EAMBER (non-restraint) = -720334.0511 Ewald error estimate: 0.7110E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 28000 TIME(PS) = 153.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -545652.5946 EKtot = 170238.4587 EPtot = -715891.0532 BOND = 12265.1778 ANGLE = 44665.3958 DIHED = 25228.8957 1-4 NB = 12943.7985 1-4 EEL = -119315.2191 VDWAALS = 45112.6169 EELEC = -741866.6723 EHBOND = 0.0000 RESTRAINT = 5074.9536 EAMBER (non-restraint) = -720966.0068 Ewald error estimate: 0.3865E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 29000 TIME(PS) = 154.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -545325.8832 EKtot = 170302.1636 EPtot = -715628.0468 BOND = 12089.2045 ANGLE = 44879.7984 DIHED = 25242.7760 1-4 NB = 12822.5188 1-4 EEL = -119454.2056 VDWAALS = 45432.7488 EELEC = -741787.7300 EHBOND = 0.0000 RESTRAINT = 5146.8424 EAMBER (non-restraint) = -720774.8892 Ewald error estimate: 0.1726E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 30000 TIME(PS) = 155.000 TEMP(K) = 299.48 PRESS = 0.0 Etot = -545632.2627 EKtot = 169729.2683 EPtot = -715361.5310 BOND = 12180.8393 ANGLE = 44639.0329 DIHED = 25456.1845 1-4 NB = 13017.3170 1-4 EEL = -119436.6387 VDWAALS = 45928.7166 EELEC = -742241.9877 EHBOND = 0.0000 RESTRAINT = 5095.0051 EAMBER (non-restraint) = -720456.5361 Ewald error estimate: 0.3955E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 31000 TIME(PS) = 156.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -545159.6688 EKtot = 170286.8979 EPtot = -715446.5666 BOND = 12052.0022 ANGLE = 44845.1137 DIHED = 25357.0242 1-4 NB = 12930.2547 1-4 EEL = -119329.1711 VDWAALS = 45504.5556 EELEC = -741892.8282 EHBOND = 0.0000 RESTRAINT = 5086.4821 EAMBER (non-restraint) = -720533.0487 Ewald error estimate: 0.2972E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 32000 TIME(PS) = 157.000 TEMP(K) = 299.22 PRESS = 0.0 Etot = -545921.0891 EKtot = 169580.8974 EPtot = -715501.9865 BOND = 12175.1717 ANGLE = 44502.1948 DIHED = 25339.7678 1-4 NB = 12947.3021 1-4 EEL = -119230.7595 VDWAALS = 45281.9272 EELEC = -741657.8054 EHBOND = 0.0000 RESTRAINT = 5140.2148 EAMBER (non-restraint) = -720642.2013 Ewald error estimate: 0.1619E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 33000 TIME(PS) = 158.000 TEMP(K) = 298.51 PRESS = 0.0 Etot = -546783.6539 EKtot = 169178.4061 EPtot = -715962.0600 BOND = 12162.4195 ANGLE = 44476.0463 DIHED = 25294.3498 1-4 NB = 12849.6603 1-4 EEL = -119320.9268 VDWAALS = 45193.8494 EELEC = -741683.8375 EHBOND = 0.0000 RESTRAINT = 5066.3791 EAMBER (non-restraint) = -721028.4390 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 34000 TIME(PS) = 159.000 TEMP(K) = 299.32 PRESS = 0.0 Etot = -547078.1756 EKtot = 169633.4322 EPtot = -716711.6078 BOND = 12164.9236 ANGLE = 44697.2069 DIHED = 25293.1409 1-4 NB = 12856.0299 1-4 EEL = -119461.1720 VDWAALS = 45390.0500 EELEC = -742562.4868 EHBOND = 0.0000 RESTRAINT = 4910.6996 EAMBER (non-restraint) = -721622.3075 Ewald error estimate: 0.7244E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 35000 TIME(PS) = 160.000 TEMP(K) = 299.36 PRESS = 0.0 Etot = -545589.5268 EKtot = 169661.0976 EPtot = -715250.6244 BOND = 12164.9588 ANGLE = 44924.0289 DIHED = 25278.9485 1-4 NB = 12949.4119 1-4 EEL = -119496.1843 VDWAALS = 45410.8773 EELEC = -741575.3286 EHBOND = 0.0000 RESTRAINT = 5092.6632 EAMBER (non-restraint) = -720343.2877 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 36000 TIME(PS) = 161.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -545184.6009 EKtot = 170716.8532 EPtot = -715901.4541 BOND = 12027.8213 ANGLE = 44657.0517 DIHED = 25219.6374 1-4 NB = 12912.8062 1-4 EEL = -119133.8282 VDWAALS = 45693.5888 EELEC = -742332.2036 EHBOND = 0.0000 RESTRAINT = 5053.6722 EAMBER (non-restraint) = -720955.1264 Ewald error estimate: 0.2023E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 37000 TIME(PS) = 162.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -546184.7158 EKtot = 170246.6852 EPtot = -716431.4010 BOND = 12118.8288 ANGLE = 44717.1004 DIHED = 25235.4724 1-4 NB = 12883.2247 1-4 EEL = -119256.0430 VDWAALS = 45595.5048 EELEC = -742817.1031 EHBOND = 0.0000 RESTRAINT = 5091.6141 EAMBER (non-restraint) = -721523.0151 Ewald error estimate: 0.7132E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 38000 TIME(PS) = 163.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -546558.4427 EKtot = 169986.0765 EPtot = -716544.5191 BOND = 12011.6379 ANGLE = 44532.8097 DIHED = 25338.6880 1-4 NB = 12845.7899 1-4 EEL = -119254.9607 VDWAALS = 45502.0166 EELEC = -742537.5469 EHBOND = 0.0000 RESTRAINT = 5017.0465 EAMBER (non-restraint) = -721561.5656 Ewald error estimate: 0.6567E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 39000 TIME(PS) = 164.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -545921.6507 EKtot = 170162.5466 EPtot = -716084.1974 BOND = 12168.3666 ANGLE = 44721.2793 DIHED = 25378.0047 1-4 NB = 12843.2409 1-4 EEL = -119381.7072 VDWAALS = 46124.4110 EELEC = -742981.7373 EHBOND = 0.0000 RESTRAINT = 5043.9447 EAMBER (non-restraint) = -721128.1420 Ewald error estimate: 0.2868E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 40000 TIME(PS) = 165.000 TEMP(K) = 298.33 PRESS = 0.0 Etot = -546968.1689 EKtot = 169075.4479 EPtot = -716043.6168 BOND = 12243.0740 ANGLE = 44503.5930 DIHED = 25420.4151 1-4 NB = 12893.4133 1-4 EEL = -119385.3196 VDWAALS = 46407.6943 EELEC = -743257.4254 EHBOND = 0.0000 RESTRAINT = 5130.9386 EAMBER (non-restraint) = -721174.5554 Ewald error estimate: 0.4227E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 41000 TIME(PS) = 166.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -546427.7779 EKtot = 170199.1575 EPtot = -716626.9354 BOND = 12250.0408 ANGLE = 44411.6176 DIHED = 25244.5942 1-4 NB = 12881.3621 1-4 EEL = -119335.3154 VDWAALS = 45915.1688 EELEC = -743124.4297 EHBOND = 0.0000 RESTRAINT = 5130.0262 EAMBER (non-restraint) = -721756.9616 Ewald error estimate: 0.8440E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 42000 TIME(PS) = 167.000 TEMP(K) = 299.80 PRESS = 0.0 Etot = -546546.2429 EKtot = 169905.4345 EPtot = -716451.6775 BOND = 12146.1930 ANGLE = 44695.3894 DIHED = 25324.3571 1-4 NB = 12830.4750 1-4 EEL = -119235.8487 VDWAALS = 45509.9223 EELEC = -742712.9096 EHBOND = 0.0000 RESTRAINT = 4990.7440 EAMBER (non-restraint) = -721442.4215 Ewald error estimate: 0.1722E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 43000 TIME(PS) = 168.000 TEMP(K) = 299.70 PRESS = 0.0 Etot = -546191.9365 EKtot = 169848.3456 EPtot = -716040.2822 BOND = 12097.7270 ANGLE = 44944.6960 DIHED = 25346.6702 1-4 NB = 12913.7408 1-4 EEL = -119371.0659 VDWAALS = 45354.2305 EELEC = -742382.5933 EHBOND = 0.0000 RESTRAINT = 5056.3124 EAMBER (non-restraint) = -721096.5946 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 44000 TIME(PS) = 169.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -545851.5001 EKtot = 170137.3372 EPtot = -715988.8374 BOND = 12316.4562 ANGLE = 44897.4340 DIHED = 25310.4152 1-4 NB = 12908.9308 1-4 EEL = -119272.2532 VDWAALS = 44658.4189 EELEC = -741914.1422 EHBOND = 0.0000 RESTRAINT = 5105.9030 EAMBER (non-restraint) = -721094.7404 Ewald error estimate: 0.3201E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 45000 TIME(PS) = 170.000 TEMP(K) = 299.60 PRESS = 0.0 Etot = -546947.2825 EKtot = 169793.4918 EPtot = -716740.7743 BOND = 12183.3058 ANGLE = 44766.5031 DIHED = 25214.3103 1-4 NB = 12828.9804 1-4 EEL = -119292.4148 VDWAALS = 46196.7818 EELEC = -743658.6282 EHBOND = 0.0000 RESTRAINT = 5020.3873 EAMBER (non-restraint) = -721761.1616 Ewald error estimate: 0.6548E-06 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 46000 TIME(PS) = 171.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -546606.2024 EKtot = 170118.6758 EPtot = -716724.8781 BOND = 12409.0832 ANGLE = 44406.4038 DIHED = 25268.0421 1-4 NB = 12919.5798 1-4 EEL = -119222.5953 VDWAALS = 46039.9255 EELEC = -743586.0235 EHBOND = 0.0000 RESTRAINT = 5040.7063 EAMBER (non-restraint) = -721765.5844 Ewald error estimate: 0.6083E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 47000 TIME(PS) = 172.000 TEMP(K) = 299.56 PRESS = 0.0 Etot = -546191.1427 EKtot = 169769.5074 EPtot = -715960.6500 BOND = 12065.6555 ANGLE = 44635.5251 DIHED = 25394.3516 1-4 NB = 12867.7125 1-4 EEL = -119399.3878 VDWAALS = 45136.5524 EELEC = -741757.8380 EHBOND = 0.0000 RESTRAINT = 5096.7787 EAMBER (non-restraint) = -721057.4287 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 48000 TIME(PS) = 173.000 TEMP(K) = 299.73 PRESS = 0.0 Etot = -545926.6307 EKtot = 169867.8996 EPtot = -715794.5302 BOND = 12127.2290 ANGLE = 44903.7113 DIHED = 25438.8273 1-4 NB = 12887.2670 1-4 EEL = -119565.8102 VDWAALS = 45293.3706 EELEC = -741983.1978 EHBOND = 0.0000 RESTRAINT = 5104.0727 EAMBER (non-restraint) = -720898.6029 Ewald error estimate: 0.6491E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 49000 TIME(PS) = 174.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -546192.6750 EKtot = 170295.9425 EPtot = -716488.6175 BOND = 11992.8060 ANGLE = 44656.1999 DIHED = 25429.7176 1-4 NB = 12896.4832 1-4 EEL = -119187.9977 VDWAALS = 45852.1540 EELEC = -743157.5730 EHBOND = 0.0000 RESTRAINT = 5029.5925 EAMBER (non-restraint) = -721518.2100 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 50000 TIME(PS) = 175.000 TEMP(K) = 299.24 PRESS = 0.0 Etot = -546857.4113 EKtot = 169590.8961 EPtot = -716448.3074 BOND = 11967.8143 ANGLE = 44679.5179 DIHED = 25394.2417 1-4 NB = 12902.2801 1-4 EEL = -119193.5507 VDWAALS = 45790.4364 EELEC = -743063.8956 EHBOND = 0.0000 RESTRAINT = 5074.8485 EAMBER (non-restraint) = -721523.1559 Ewald error estimate: 0.5912E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 51000 TIME(PS) = 176.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -546402.9346 EKtot = 170098.1287 EPtot = -716501.0633 BOND = 12230.0550 ANGLE = 44677.2427 DIHED = 25358.1571 1-4 NB = 12859.5128 1-4 EEL = -119506.3644 VDWAALS = 45999.3216 EELEC = -743165.3676 EHBOND = 0.0000 RESTRAINT = 5046.3795 EAMBER (non-restraint) = -721547.4428 Ewald error estimate: 0.7525E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 52000 TIME(PS) = 177.000 TEMP(K) = 299.66 PRESS = 0.0 Etot = -545998.8280 EKtot = 169826.3274 EPtot = -715825.1553 BOND = 12200.8534 ANGLE = 44806.8245 DIHED = 25352.2379 1-4 NB = 12833.1145 1-4 EEL = -119242.5018 VDWAALS = 45052.8801 EELEC = -741854.0834 EHBOND = 0.0000 RESTRAINT = 5025.5195 EAMBER (non-restraint) = -720850.6748 Ewald error estimate: 0.3426E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 53000 TIME(PS) = 178.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -546008.5486 EKtot = 170155.9956 EPtot = -716164.5442 BOND = 12150.9119 ANGLE = 44515.3816 DIHED = 25346.1948 1-4 NB = 12944.4328 1-4 EEL = -119433.5167 VDWAALS = 45590.9160 EELEC = -742377.1201 EHBOND = 0.0000 RESTRAINT = 5098.2556 EAMBER (non-restraint) = -721262.7998 Ewald error estimate: 0.2279E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 54000 TIME(PS) = 179.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -546809.3125 EKtot = 170193.7198 EPtot = -717003.0324 BOND = 12045.4000 ANGLE = 44493.3796 DIHED = 25371.1586 1-4 NB = 12933.3198 1-4 EEL = -119189.8079 VDWAALS = 45904.1903 EELEC = -743617.4730 EHBOND = 0.0000 RESTRAINT = 5056.8003 EAMBER (non-restraint) = -722059.8327 Ewald error estimate: 0.6847E-05 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 55000 TIME(PS) = 180.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -546918.5521 EKtot = 169839.5764 EPtot = -716758.1286 BOND = 12164.9576 ANGLE = 44704.4929 DIHED = 25260.3785 1-4 NB = 12894.3781 1-4 EEL = -119292.5440 VDWAALS = 45573.2732 EELEC = -743053.0974 EHBOND = 0.0000 RESTRAINT = 4990.0326 EAMBER (non-restraint) = -721748.1611 Ewald error estimate: 0.1936E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 56000 TIME(PS) = 181.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -546282.1554 EKtot = 170228.2516 EPtot = -716510.4070 BOND = 12091.0836 ANGLE = 44755.6238 DIHED = 25401.2337 1-4 NB = 12892.2212 1-4 EEL = -119262.6191 VDWAALS = 45443.7359 EELEC = -742938.7325 EHBOND = 0.0000 RESTRAINT = 5107.0465 EAMBER (non-restraint) = -721617.4535 Ewald error estimate: 0.3113E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 57000 TIME(PS) = 182.000 TEMP(K) = 299.88 PRESS = 0.0 Etot = -546133.2190 EKtot = 169953.0399 EPtot = -716086.2588 BOND = 12123.6801 ANGLE = 44642.5660 DIHED = 25433.4435 1-4 NB = 12906.8663 1-4 EEL = -119293.4483 VDWAALS = 45100.9400 EELEC = -742038.0447 EHBOND = 0.0000 RESTRAINT = 5037.7382 EAMBER (non-restraint) = -721123.9971 Ewald error estimate: 0.4605E-05 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 58000 TIME(PS) = 183.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -546322.6876 EKtot = 170503.0229 EPtot = -716825.7105 BOND = 12184.7007 ANGLE = 44255.7377 DIHED = 25367.7534 1-4 NB = 12933.0798 1-4 EEL = -119291.7281 VDWAALS = 45176.4258 EELEC = -742514.3360 EHBOND = 0.0000 RESTRAINT = 5062.6561 EAMBER (non-restraint) = -721888.3666 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 59000 TIME(PS) = 184.000 TEMP(K) = 299.45 PRESS = 0.0 Etot = -546212.8030 EKtot = 169711.6707 EPtot = -715924.4737 BOND = 12212.3058 ANGLE = 44783.8282 DIHED = 25475.2730 1-4 NB = 12844.8333 1-4 EEL = -119244.8126 VDWAALS = 45464.6865 EELEC = -742499.1848 EHBOND = 0.0000 RESTRAINT = 5038.5969 EAMBER (non-restraint) = -720963.0706 Ewald error estimate: 0.5657E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 60000 TIME(PS) = 185.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -545875.5636 EKtot = 170402.9292 EPtot = -716278.4929 BOND = 12133.0181 ANGLE = 44824.1206 DIHED = 25376.0320 1-4 NB = 12996.7824 1-4 EEL = -119401.4006 VDWAALS = 45565.0795 EELEC = -742747.5790 EHBOND = 0.0000 RESTRAINT = 4975.4541 EAMBER (non-restraint) = -721253.9470 Ewald error estimate: 0.7269E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 61000 TIME(PS) = 186.000 TEMP(K) = 299.44 PRESS = 0.0 Etot = -546176.8563 EKtot = 169705.0809 EPtot = -715881.9371 BOND = 12167.1517 ANGLE = 44761.5349 DIHED = 25355.4835 1-4 NB = 12834.0850 1-4 EEL = -119208.3134 VDWAALS = 45294.3664 EELEC = -742179.4823 EHBOND = 0.0000 RESTRAINT = 5093.2372 EAMBER (non-restraint) = -720975.1743 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 62000 TIME(PS) = 187.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -546538.8606 EKtot = 170200.0628 EPtot = -716738.9234 BOND = 12169.2562 ANGLE = 44714.1012 DIHED = 25203.4024 1-4 NB = 12899.4047 1-4 EEL = -119279.2938 VDWAALS = 45335.2349 EELEC = -742817.4817 EHBOND = 0.0000 RESTRAINT = 5036.4527 EAMBER (non-restraint) = -721775.3761 Ewald error estimate: 0.8530E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 63000 TIME(PS) = 188.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -546206.0400 EKtot = 170398.8331 EPtot = -716604.8731 BOND = 12082.2252 ANGLE = 44571.3006 DIHED = 25296.0867 1-4 NB = 12969.7892 1-4 EEL = -119289.5279 VDWAALS = 45670.7508 EELEC = -742934.9618 EHBOND = 0.0000 RESTRAINT = 5029.4640 EAMBER (non-restraint) = -721634.3371 Ewald error estimate: 0.7013E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 64000 TIME(PS) = 189.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -546409.4873 EKtot = 170257.8587 EPtot = -716667.3460 BOND = 12135.6587 ANGLE = 44724.1682 DIHED = 25317.1101 1-4 NB = 12926.5673 1-4 EEL = -119169.1018 VDWAALS = 46103.2190 EELEC = -743749.8163 EHBOND = 0.0000 RESTRAINT = 5044.8489 EAMBER (non-restraint) = -721712.1949 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 65000 TIME(PS) = 190.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -546619.1652 EKtot = 170175.3508 EPtot = -716794.5160 BOND = 11937.7984 ANGLE = 44456.8760 DIHED = 25220.0228 1-4 NB = 12899.6807 1-4 EEL = -119258.0395 VDWAALS = 45618.5290 EELEC = -742573.7026 EHBOND = 0.0000 RESTRAINT = 4904.3192 EAMBER (non-restraint) = -721698.8352 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 66000 TIME(PS) = 191.000 TEMP(K) = 299.05 PRESS = 0.0 Etot = -546435.4159 EKtot = 169484.1014 EPtot = -715919.5173 BOND = 12104.6586 ANGLE = 44616.8292 DIHED = 25252.7548 1-4 NB = 12898.3267 1-4 EEL = -119309.6394 VDWAALS = 45403.4795 EELEC = -741907.5192 EHBOND = 0.0000 RESTRAINT = 5021.5924 EAMBER (non-restraint) = -720941.1098 Ewald error estimate: 0.1271E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 67000 TIME(PS) = 192.000 TEMP(K) = 299.55 PRESS = 0.0 Etot = -547032.4025 EKtot = 169765.2441 EPtot = -716797.6467 BOND = 12057.6046 ANGLE = 44698.4511 DIHED = 25415.4174 1-4 NB = 12815.5399 1-4 EEL = -119308.6744 VDWAALS = 45584.4349 EELEC = -743018.2779 EHBOND = 0.0000 RESTRAINT = 4957.8577 EAMBER (non-restraint) = -721755.5043 Ewald error estimate: 0.8219E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 68000 TIME(PS) = 193.000 TEMP(K) = 299.33 PRESS = 0.0 Etot = -546692.2401 EKtot = 169638.7782 EPtot = -716331.0183 BOND = 12198.6846 ANGLE = 44850.8747 DIHED = 25333.8594 1-4 NB = 12926.0829 1-4 EEL = -119402.8508 VDWAALS = 45778.0188 EELEC = -743130.6787 EHBOND = 0.0000 RESTRAINT = 5114.9908 EAMBER (non-restraint) = -721446.0091 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 69000 TIME(PS) = 194.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -547239.2258 EKtot = 170156.7852 EPtot = -717396.0110 BOND = 12195.6799 ANGLE = 44338.6926 DIHED = 25309.1800 1-4 NB = 12879.8089 1-4 EEL = -119377.4967 VDWAALS = 45682.3350 EELEC = -743485.1533 EHBOND = 0.0000 RESTRAINT = 5060.9427 EAMBER (non-restraint) = -722456.9537 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 70000 TIME(PS) = 195.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = -547141.5241 EKtot = 169995.1662 EPtot = -717136.6903 BOND = 12166.3589 ANGLE = 44793.0766 DIHED = 25328.7038 1-4 NB = 12848.3308 1-4 EEL = -119294.5714 VDWAALS = 45054.9385 EELEC = -743092.1156 EHBOND = 0.0000 RESTRAINT = 5058.5880 EAMBER (non-restraint) = -722195.2783 Ewald error estimate: 0.3571E-06 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 71000 TIME(PS) = 196.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -546494.8298 EKtot = 170475.4471 EPtot = -716970.2769 BOND = 12251.5146 ANGLE = 44684.2173 DIHED = 25366.4000 1-4 NB = 12834.3980 1-4 EEL = -119215.7221 VDWAALS = 45909.7194 EELEC = -743850.7723 EHBOND = 0.0000 RESTRAINT = 5049.9683 EAMBER (non-restraint) = -722020.2452 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 72000 TIME(PS) = 197.000 TEMP(K) = 299.35 PRESS = 0.0 Etot = -547206.5569 EKtot = 169653.0964 EPtot = -716859.6533 BOND = 12022.0358 ANGLE = 44600.8931 DIHED = 25262.7042 1-4 NB = 12877.5748 1-4 EEL = -119416.0746 VDWAALS = 45881.5809 EELEC = -743169.3026 EHBOND = 0.0000 RESTRAINT = 5080.9350 EAMBER (non-restraint) = -721940.5883 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 73000 TIME(PS) = 198.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -547180.6541 EKtot = 170325.3220 EPtot = -717505.9761 BOND = 12167.7843 ANGLE = 44313.2728 DIHED = 25371.3275 1-4 NB = 12908.7778 1-4 EEL = -119315.0590 VDWAALS = 45704.2276 EELEC = -743597.8617 EHBOND = 0.0000 RESTRAINT = 4941.5547 EAMBER (non-restraint) = -722447.5307 Ewald error estimate: 0.2863E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 74000 TIME(PS) = 199.000 TEMP(K) = 298.70 PRESS = 0.0 Etot = -547388.5429 EKtot = 169281.8820 EPtot = -716670.4248 BOND = 12102.1580 ANGLE = 44715.9922 DIHED = 25175.8970 1-4 NB = 12878.7126 1-4 EEL = -119395.0589 VDWAALS = 45414.9875 EELEC = -742596.3366 EHBOND = 0.0000 RESTRAINT = 5033.2234 EAMBER (non-restraint) = -721703.6482 Ewald error estimate: 0.6944E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 75000 TIME(PS) = 200.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -547172.3254 EKtot = 170105.6252 EPtot = -717277.9506 BOND = 12060.6475 ANGLE = 44435.7347 DIHED = 25244.0036 1-4 NB = 12861.0437 1-4 EEL = -119143.3779 VDWAALS = 45418.5739 EELEC = -743190.3483 EHBOND = 0.0000 RESTRAINT = 5035.7721 EAMBER (non-restraint) = -722313.7227 Ewald error estimate: 0.3769E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 76000 TIME(PS) = 201.000 TEMP(K) = 299.41 PRESS = 0.0 Etot = -546898.1388 EKtot = 169689.1836 EPtot = -716587.3225 BOND = 12195.8673 ANGLE = 44926.3982 DIHED = 25240.5113 1-4 NB = 12890.9055 1-4 EEL = -119182.0689 VDWAALS = 45525.7606 EELEC = -743199.5479 EHBOND = 0.0000 RESTRAINT = 5014.8514 EAMBER (non-restraint) = -721602.1739 Ewald error estimate: 0.1399E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 77000 TIME(PS) = 202.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -546943.1674 EKtot = 170136.6091 EPtot = -717079.7766 BOND = 12100.6812 ANGLE = 44737.5567 DIHED = 25206.7066 1-4 NB = 12900.2910 1-4 EEL = -119311.3642 VDWAALS = 45954.6529 EELEC = -743571.0204 EHBOND = 0.0000 RESTRAINT = 4902.7198 EAMBER (non-restraint) = -721982.4963 Ewald error estimate: 0.2002E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 78000 TIME(PS) = 203.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -547445.6595 EKtot = 170401.7513 EPtot = -717847.4108 BOND = 12156.0416 ANGLE = 44716.9339 DIHED = 25223.5289 1-4 NB = 12914.0071 1-4 EEL = -119255.7090 VDWAALS = 45903.6803 EELEC = -744568.3779 EHBOND = 0.0000 RESTRAINT = 5062.4843 EAMBER (non-restraint) = -722909.8952 Ewald error estimate: 0.6050E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 79000 TIME(PS) = 204.000 TEMP(K) = 299.13 PRESS = 0.0 Etot = -547829.6939 EKtot = 169529.3487 EPtot = -717359.0425 BOND = 12169.9193 ANGLE = 44870.1431 DIHED = 25417.8662 1-4 NB = 12885.3732 1-4 EEL = -119550.3323 VDWAALS = 45723.6787 EELEC = -743924.7843 EHBOND = 0.0000 RESTRAINT = 5049.0936 EAMBER (non-restraint) = -722408.1361 Ewald error estimate: 0.2077E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 80000 TIME(PS) = 205.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -547072.8049 EKtot = 170465.2844 EPtot = -717538.0893 BOND = 12109.4859 ANGLE = 44538.4326 DIHED = 25211.9956 1-4 NB = 12945.0008 1-4 EEL = -119141.4544 VDWAALS = 45731.4080 EELEC = -743879.6766 EHBOND = 0.0000 RESTRAINT = 4946.7188 EAMBER (non-restraint) = -722484.8082 Ewald error estimate: 0.2296E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 81000 TIME(PS) = 206.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -546505.3779 EKtot = 170507.9774 EPtot = -717013.3553 BOND = 12242.1253 ANGLE = 44571.4233 DIHED = 25400.3171 1-4 NB = 12874.4641 1-4 EEL = -119476.9932 VDWAALS = 45700.8794 EELEC = -743355.4531 EHBOND = 0.0000 RESTRAINT = 5029.8818 EAMBER (non-restraint) = -722043.2371 Ewald error estimate: 0.2199E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 82000 TIME(PS) = 207.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -546590.5638 EKtot = 170540.2983 EPtot = -717130.8620 BOND = 12085.9105 ANGLE = 44734.7073 DIHED = 25220.1349 1-4 NB = 12921.2402 1-4 EEL = -119252.9768 VDWAALS = 45747.2757 EELEC = -743632.6782 EHBOND = 0.0000 RESTRAINT = 5045.5242 EAMBER (non-restraint) = -722176.3863 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 83000 TIME(PS) = 208.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -546386.7739 EKtot = 170433.3284 EPtot = -716820.1023 BOND = 12212.9820 ANGLE = 44710.2516 DIHED = 25453.6813 1-4 NB = 12871.1869 1-4 EEL = -119305.3968 VDWAALS = 46039.5037 EELEC = -743880.0744 EHBOND = 0.0000 RESTRAINT = 5077.7633 EAMBER (non-restraint) = -721897.8656 Ewald error estimate: 0.2750E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 84000 TIME(PS) = 209.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -546612.7852 EKtot = 170427.9909 EPtot = -717040.7760 BOND = 12023.0059 ANGLE = 44565.3778 DIHED = 25323.7745 1-4 NB = 12932.3672 1-4 EEL = -119151.7280 VDWAALS = 46240.6277 EELEC = -744022.1239 EHBOND = 0.0000 RESTRAINT = 5047.9227 EAMBER (non-restraint) = -722088.6988 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 85000 TIME(PS) = 210.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -546045.3920 EKtot = 170606.2178 EPtot = -716651.6098 BOND = 12240.2414 ANGLE = 44986.3985 DIHED = 25308.5012 1-4 NB = 12807.1872 1-4 EEL = -119286.1683 VDWAALS = 45072.9428 EELEC = -742805.1400 EHBOND = 0.0000 RESTRAINT = 5024.4274 EAMBER (non-restraint) = -721676.0372 Ewald error estimate: 0.3580E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 86000 TIME(PS) = 211.000 TEMP(K) = 299.10 PRESS = 0.0 Etot = -547118.2295 EKtot = 169509.3497 EPtot = -716627.5793 BOND = 12152.6052 ANGLE = 44857.1468 DIHED = 25279.3377 1-4 NB = 12924.2353 1-4 EEL = -119220.7078 VDWAALS = 45466.6385 EELEC = -743143.7908 EHBOND = 0.0000 RESTRAINT = 5056.9559 EAMBER (non-restraint) = -721684.5351 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 87000 TIME(PS) = 212.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -546796.6749 EKtot = 170157.2066 EPtot = -716953.8815 BOND = 12161.7990 ANGLE = 44778.7464 DIHED = 25338.4303 1-4 NB = 12843.5972 1-4 EEL = -119160.8676 VDWAALS = 45342.7267 EELEC = -743262.4827 EHBOND = 0.0000 RESTRAINT = 5004.1693 EAMBER (non-restraint) = -721958.0509 Ewald error estimate: 0.2248E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 88000 TIME(PS) = 213.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -547559.8717 EKtot = 170012.4762 EPtot = -717572.3479 BOND = 12121.0154 ANGLE = 44371.4965 DIHED = 25251.1397 1-4 NB = 12888.6868 1-4 EEL = -119120.9431 VDWAALS = 45857.2317 EELEC = -743974.1774 EHBOND = 0.0000 RESTRAINT = 5033.2025 EAMBER (non-restraint) = -722605.5504 Ewald error estimate: 0.4654E-05 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 89000 TIME(PS) = 214.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -547456.4181 EKtot = 170216.8315 EPtot = -717673.2496 BOND = 12056.4743 ANGLE = 44620.1216 DIHED = 25259.9645 1-4 NB = 12857.3129 1-4 EEL = -119075.7954 VDWAALS = 45873.0351 EELEC = -744311.4489 EHBOND = 0.0000 RESTRAINT = 5047.0863 EAMBER (non-restraint) = -722720.3359 Ewald error estimate: 0.2305E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 90000 TIME(PS) = 215.000 TEMP(K) = 299.85 PRESS = 0.0 Etot = -547630.8436 EKtot = 169936.5379 EPtot = -717567.3815 BOND = 12084.0087 ANGLE = 44166.3595 DIHED = 25145.2362 1-4 NB = 12928.7879 1-4 EEL = -119099.9266 VDWAALS = 45352.0993 EELEC = -743184.8064 EHBOND = 0.0000 RESTRAINT = 5040.8599 EAMBER (non-restraint) = -722608.2413 Ewald error estimate: 0.6018E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 91000 TIME(PS) = 216.000 TEMP(K) = 299.34 PRESS = 0.0 Etot = -547658.7891 EKtot = 169647.1084 EPtot = -717305.8975 BOND = 11984.0926 ANGLE = 44636.8821 DIHED = 25156.1206 1-4 NB = 12873.3037 1-4 EEL = -119320.0789 VDWAALS = 45333.9484 EELEC = -742984.4878 EHBOND = 0.0000 RESTRAINT = 5014.3219 EAMBER (non-restraint) = -722320.2194 Ewald error estimate: 0.3099E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 92000 TIME(PS) = 217.000 TEMP(K) = 299.60 PRESS = 0.0 Etot = -547171.7756 EKtot = 169793.3157 EPtot = -716965.0913 BOND = 12091.7584 ANGLE = 44500.0122 DIHED = 25343.5866 1-4 NB = 12981.3740 1-4 EEL = -119159.5867 VDWAALS = 45537.1955 EELEC = -743310.8169 EHBOND = 0.0000 RESTRAINT = 5051.3856 EAMBER (non-restraint) = -722016.4769 Ewald error estimate: 0.5316E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 93000 TIME(PS) = 218.000 TEMP(K) = 299.80 PRESS = 0.0 Etot = -547105.0730 EKtot = 169909.0554 EPtot = -717014.1284 BOND = 12165.5362 ANGLE = 44537.0218 DIHED = 25263.1082 1-4 NB = 12790.6392 1-4 EEL = -119317.5315 VDWAALS = 45391.7911 EELEC = -742889.6136 EHBOND = 0.0000 RESTRAINT = 5044.9202 EAMBER (non-restraint) = -722059.0486 Ewald error estimate: 0.2250E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 94000 TIME(PS) = 219.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -547437.4732 EKtot = 170107.9272 EPtot = -717545.4004 BOND = 12156.1562 ANGLE = 44774.0375 DIHED = 25207.1105 1-4 NB = 12805.7562 1-4 EEL = -119242.4856 VDWAALS = 45471.8867 EELEC = -743796.6763 EHBOND = 0.0000 RESTRAINT = 5078.8143 EAMBER (non-restraint) = -722624.2147 Ewald error estimate: 0.5783E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 95000 TIME(PS) = 220.000 TEMP(K) = 299.47 PRESS = 0.0 Etot = -547263.2043 EKtot = 169719.1323 EPtot = -716982.3365 BOND = 12033.3104 ANGLE = 44758.6630 DIHED = 25294.2796 1-4 NB = 12898.5027 1-4 EEL = -119084.2794 VDWAALS = 45530.2134 EELEC = -743477.6043 EHBOND = 0.0000 RESTRAINT = 5064.5782 EAMBER (non-restraint) = -722046.9147 Ewald error estimate: 0.1843E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 96000 TIME(PS) = 221.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -546467.9933 EKtot = 170759.3793 EPtot = -717227.3725 BOND = 12112.5576 ANGLE = 44740.3385 DIHED = 25215.9443 1-4 NB = 12848.0443 1-4 EEL = -119404.5913 VDWAALS = 45746.8588 EELEC = -743516.3690 EHBOND = 0.0000 RESTRAINT = 5029.8441 EAMBER (non-restraint) = -722257.2167 Ewald error estimate: 0.6188E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 97000 TIME(PS) = 222.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -546348.8482 EKtot = 170202.3520 EPtot = -716551.2002 BOND = 12058.2985 ANGLE = 44677.4503 DIHED = 25199.1434 1-4 NB = 12883.6339 1-4 EEL = -119173.3495 VDWAALS = 44759.6490 EELEC = -741931.8000 EHBOND = 0.0000 RESTRAINT = 4975.7743 EAMBER (non-restraint) = -721526.9745 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 98000 TIME(PS) = 223.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -546575.9769 EKtot = 170522.3491 EPtot = -717098.3260 BOND = 12133.4652 ANGLE = 44562.3290 DIHED = 25246.4438 1-4 NB = 12916.3790 1-4 EEL = -119184.3260 VDWAALS = 45407.5745 EELEC = -743171.9880 EHBOND = 0.0000 RESTRAINT = 4991.7963 EAMBER (non-restraint) = -722090.1224 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 99000 TIME(PS) = 224.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -546262.3785 EKtot = 170213.7340 EPtot = -716476.1126 BOND = 12102.9969 ANGLE = 44690.2353 DIHED = 25270.6908 1-4 NB = 12875.1612 1-4 EEL = -119253.6451 VDWAALS = 46021.4638 EELEC = -743210.2506 EHBOND = 0.0000 RESTRAINT = 5027.2351 EAMBER (non-restraint) = -721503.3477 Ewald error estimate: 0.4125E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 100000 TIME(PS) = 225.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -546373.7660 EKtot = 170291.7197 EPtot = -716665.4858 BOND = 12133.1556 ANGLE = 44805.5069 DIHED = 25104.8870 1-4 NB = 12861.7448 1-4 EEL = -119196.0324 VDWAALS = 45561.3864 EELEC = -742990.0240 EHBOND = 0.0000 RESTRAINT = 5053.8898 EAMBER (non-restraint) = -721719.3755 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 101000 TIME(PS) = 226.000 TEMP(K) = 299.85 PRESS = 0.0 Etot = -547137.7814 EKtot = 169936.0922 EPtot = -717073.8736 BOND = 12004.8239 ANGLE = 44587.7206 DIHED = 25265.6630 1-4 NB = 12874.9436 1-4 EEL = -119295.5048 VDWAALS = 45880.1277 EELEC = -743447.3783 EHBOND = 0.0000 RESTRAINT = 5055.7308 EAMBER (non-restraint) = -722129.6044 Ewald error estimate: 0.6177E-07 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 102000 TIME(PS) = 227.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -546643.9113 EKtot = 170281.1049 EPtot = -716925.0162 BOND = 12235.0658 ANGLE = 44751.4024 DIHED = 25207.4521 1-4 NB = 12842.3390 1-4 EEL = -119499.4779 VDWAALS = 45411.6722 EELEC = -742874.5854 EHBOND = 0.0000 RESTRAINT = 5001.1156 EAMBER (non-restraint) = -721926.1318 Ewald error estimate: 0.6140E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 103000 TIME(PS) = 228.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -547054.9292 EKtot = 170080.3162 EPtot = -717135.2453 BOND = 12150.2100 ANGLE = 44670.8828 DIHED = 25233.0550 1-4 NB = 12836.6503 1-4 EEL = -119222.4146 VDWAALS = 45944.9547 EELEC = -743797.8385 EHBOND = 0.0000 RESTRAINT = 5049.2550 EAMBER (non-restraint) = -722184.5004 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 104000 TIME(PS) = 229.000 TEMP(K) = 299.37 PRESS = 0.0 Etot = -547112.6907 EKtot = 169662.1850 EPtot = -716774.8757 BOND = 12110.0998 ANGLE = 44636.0076 DIHED = 25372.6725 1-4 NB = 12871.9337 1-4 EEL = -119403.4050 VDWAALS = 45364.0519 EELEC = -742790.7563 EHBOND = 0.0000 RESTRAINT = 5064.5201 EAMBER (non-restraint) = -721839.3958 Ewald error estimate: 0.6431E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -547852.0495 EKtot = 169981.2544 EPtot = -717833.3039 BOND = 12186.2991 ANGLE = 44594.7097 DIHED = 25182.2369 1-4 NB = 12824.0256 1-4 EEL = -119180.0864 VDWAALS = 45644.7488 EELEC = -744106.3398 EHBOND = 0.0000 RESTRAINT = 5021.1023 EAMBER (non-restraint) = -722854.4061 Ewald error estimate: 0.4345E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 106000 TIME(PS) = 231.000 TEMP(K) = 299.10 PRESS = 0.0 Etot = -547293.8634 EKtot = 169509.1274 EPtot = -716802.9908 BOND = 12352.3411 ANGLE = 44917.7342 DIHED = 25302.3357 1-4 NB = 12952.6937 1-4 EEL = -119378.8181 VDWAALS = 45570.5674 EELEC = -743486.5534 EHBOND = 0.0000 RESTRAINT = 4966.7086 EAMBER (non-restraint) = -721769.6994 Ewald error estimate: 0.3032E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 107000 TIME(PS) = 232.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -547272.6691 EKtot = 170179.6891 EPtot = -717452.3582 BOND = 12169.6480 ANGLE = 44511.7955 DIHED = 25264.5570 1-4 NB = 12872.3252 1-4 EEL = -119172.7329 VDWAALS = 45664.6022 EELEC = -743771.8147 EHBOND = 0.0000 RESTRAINT = 5009.2615 EAMBER (non-restraint) = -722461.6197 Ewald error estimate: 0.1823E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 108000 TIME(PS) = 233.000 TEMP(K) = 298.81 PRESS = 0.0 Etot = -548316.6586 EKtot = 169345.6404 EPtot = -717662.2989 BOND = 12111.8828 ANGLE = 44603.8774 DIHED = 25301.6616 1-4 NB = 12841.9885 1-4 EEL = -119354.2921 VDWAALS = 45522.6728 EELEC = -743656.6011 EHBOND = 0.0000 RESTRAINT = 4966.5111 EAMBER (non-restraint) = -722628.8101 Ewald error estimate: 0.2676E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 109000 TIME(PS) = 234.000 TEMP(K) = 299.72 PRESS = 0.0 Etot = -547893.1505 EKtot = 169862.1596 EPtot = -717755.3101 BOND = 12058.2580 ANGLE = 44610.9894 DIHED = 25314.9827 1-4 NB = 12947.4939 1-4 EEL = -118997.6277 VDWAALS = 45066.0036 EELEC = -743728.0284 EHBOND = 0.0000 RESTRAINT = 4972.6185 EAMBER (non-restraint) = -722727.9286 Ewald error estimate: 0.4380E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 110000 TIME(PS) = 235.000 TEMP(K) = 299.02 PRESS = 0.0 Etot = -547713.8270 EKtot = 169464.5727 EPtot = -717178.3997 BOND = 12146.3267 ANGLE = 44626.9365 DIHED = 25263.2707 1-4 NB = 12957.9346 1-4 EEL = -119242.8791 VDWAALS = 45244.0690 EELEC = -743204.3521 EHBOND = 0.0000 RESTRAINT = 5030.2939 EAMBER (non-restraint) = -722208.6936 Ewald error estimate: 0.8393E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 111000 TIME(PS) = 236.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -547053.4990 EKtot = 170302.9718 EPtot = -717356.4708 BOND = 12048.4194 ANGLE = 44519.1525 DIHED = 25284.8904 1-4 NB = 12859.7801 1-4 EEL = -119184.6918 VDWAALS = 45563.5943 EELEC = -743528.0137 EHBOND = 0.0000 RESTRAINT = 5080.3980 EAMBER (non-restraint) = -722436.8688 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 112000 TIME(PS) = 237.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -547677.4498 EKtot = 170100.1200 EPtot = -717777.5699 BOND = 12036.9478 ANGLE = 44489.1516 DIHED = 25172.7042 1-4 NB = 12854.7214 1-4 EEL = -119139.9995 VDWAALS = 45179.2911 EELEC = -743367.9444 EHBOND = 0.0000 RESTRAINT = 4997.5580 EAMBER (non-restraint) = -722775.1278 Ewald error estimate: 0.7190E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 113000 TIME(PS) = 238.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -547474.6176 EKtot = 170134.6671 EPtot = -717609.2847 BOND = 12110.1193 ANGLE = 44757.3894 DIHED = 25106.0640 1-4 NB = 12846.6612 1-4 EEL = -119281.8884 VDWAALS = 45290.9578 EELEC = -743390.1342 EHBOND = 0.0000 RESTRAINT = 4951.5462 EAMBER (non-restraint) = -722560.8309 Ewald error estimate: 0.3203E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 114000 TIME(PS) = 239.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -546664.9852 EKtot = 170379.9020 EPtot = -717044.8872 BOND = 12218.0370 ANGLE = 44623.6642 DIHED = 25237.9159 1-4 NB = 12839.4266 1-4 EEL = -119353.8474 VDWAALS = 45724.0422 EELEC = -743296.2433 EHBOND = 0.0000 RESTRAINT = 4962.1177 EAMBER (non-restraint) = -722007.0048 Ewald error estimate: 0.3518E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 115000 TIME(PS) = 240.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -546716.9102 EKtot = 170476.4869 EPtot = -717193.3971 BOND = 12075.9032 ANGLE = 44582.4170 DIHED = 25254.3977 1-4 NB = 12917.7836 1-4 EEL = -119336.3091 VDWAALS = 44926.7236 EELEC = -742641.4548 EHBOND = 0.0000 RESTRAINT = 5027.1418 EAMBER (non-restraint) = -722220.5389 Ewald error estimate: 0.6067E-05 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 116000 TIME(PS) = 241.000 TEMP(K) = 299.18 PRESS = 0.0 Etot = -547386.2821 EKtot = 169554.4107 EPtot = -716940.6928 BOND = 12002.8076 ANGLE = 44645.2552 DIHED = 25266.0330 1-4 NB = 12836.4813 1-4 EEL = -119220.0403 VDWAALS = 45345.6067 EELEC = -742832.4415 EHBOND = 0.0000 RESTRAINT = 5015.6051 EAMBER (non-restraint) = -721956.2979 Ewald error estimate: 0.8526E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 117000 TIME(PS) = 242.000 TEMP(K) = 298.95 PRESS = 0.0 Etot = -548097.9918 EKtot = 169428.5847 EPtot = -717526.5765 BOND = 12260.1759 ANGLE = 44603.3025 DIHED = 25211.4530 1-4 NB = 12886.5951 1-4 EEL = -119236.9482 VDWAALS = 44946.1571 EELEC = -743189.7934 EHBOND = 0.0000 RESTRAINT = 4992.4815 EAMBER (non-restraint) = -722519.0580 Ewald error estimate: 0.7504E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 118000 TIME(PS) = 243.000 TEMP(K) = 300.01 PRESS = 0.0 Etot = -547395.7483 EKtot = 170027.7431 EPtot = -717423.4914 BOND = 12119.0270 ANGLE = 44699.0605 DIHED = 25293.0484 1-4 NB = 12846.0860 1-4 EEL = -119352.3672 VDWAALS = 45661.2508 EELEC = -743706.0302 EHBOND = 0.0000 RESTRAINT = 5016.4333 EAMBER (non-restraint) = -722439.9247 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 119000 TIME(PS) = 244.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -546694.9664 EKtot = 170195.4254 EPtot = -716890.3919 BOND = 12080.3428 ANGLE = 44737.9010 DIHED = 25334.8330 1-4 NB = 12849.9789 1-4 EEL = -119146.2053 VDWAALS = 45906.5100 EELEC = -743689.0046 EHBOND = 0.0000 RESTRAINT = 5035.2525 EAMBER (non-restraint) = -721925.6444 Ewald error estimate: 0.6717E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 120000 TIME(PS) = 245.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -546699.5922 EKtot = 170226.8642 EPtot = -716926.4564 BOND = 12249.4708 ANGLE = 44702.5339 DIHED = 25336.5704 1-4 NB = 12932.5332 1-4 EEL = -119443.5403 VDWAALS = 45554.5508 EELEC = -743214.1084 EHBOND = 0.0000 RESTRAINT = 4955.5333 EAMBER (non-restraint) = -721881.9896 Ewald error estimate: 0.6577E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 121000 TIME(PS) = 246.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -546545.3286 EKtot = 170810.0921 EPtot = -717355.4208 BOND = 12219.8409 ANGLE = 44924.5491 DIHED = 25172.4891 1-4 NB = 12822.8001 1-4 EEL = -119221.3811 VDWAALS = 45544.4391 EELEC = -743799.9903 EHBOND = 0.0000 RESTRAINT = 4981.8323 EAMBER (non-restraint) = -722337.2530 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 122000 TIME(PS) = 247.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -547302.5522 EKtot = 170108.8881 EPtot = -717411.4403 BOND = 12206.6163 ANGLE = 44711.3395 DIHED = 25120.3895 1-4 NB = 12870.9210 1-4 EEL = -119396.7576 VDWAALS = 45441.2396 EELEC = -743348.8574 EHBOND = 0.0000 RESTRAINT = 4983.6689 EAMBER (non-restraint) = -722395.1092 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 123000 TIME(PS) = 248.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -546977.9803 EKtot = 170522.5637 EPtot = -717500.5440 BOND = 12151.9828 ANGLE = 44635.3279 DIHED = 25239.2247 1-4 NB = 12806.3393 1-4 EEL = -119417.2799 VDWAALS = 45752.8185 EELEC = -743732.8268 EHBOND = 0.0000 RESTRAINT = 5063.8693 EAMBER (non-restraint) = -722564.4134 Ewald error estimate: 0.2842E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 124000 TIME(PS) = 249.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -547294.9816 EKtot = 169989.2721 EPtot = -717284.2537 BOND = 12043.6787 ANGLE = 44358.6404 DIHED = 25167.9514 1-4 NB = 12846.9182 1-4 EEL = -119233.7043 VDWAALS = 45122.7623 EELEC = -742636.6184 EHBOND = 0.0000 RESTRAINT = 5046.1180 EAMBER (non-restraint) = -722330.3717 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -546462.3664 EKtot = 170285.5884 EPtot = -716747.9548 BOND = 12003.7690 ANGLE = 44616.3463 DIHED = 25259.3806 1-4 NB = 12859.8294 1-4 EEL = -119184.7650 VDWAALS = 44757.3963 EELEC = -742081.7181 EHBOND = 0.0000 RESTRAINT = 5021.8066 EAMBER (non-restraint) = -721769.7615 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== A V E R A G E S O V E R 125 S T E P S NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -546372.7557 EKtot = 170043.9165 EPtot = -716416.6722 BOND = 12145.8317 ANGLE = 44665.5150 DIHED = 25281.5517 1-4 NB = 12882.6846 1-4 EEL = -119301.8369 VDWAALS = 45481.4683 EELEC = -742615.2891 EHBOND = 0.0000 RESTRAINT = 5043.4025 EAMBER (non-restraint) = -721460.0747 Ewald error estimate: 0.3962E-04 ------------------------------------------------------------------------------ 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 = 125000 TIME(PS) = 250.000 TEMP(K) = 0.59 PRESS = 0.0 Etot = 958.2005 EKtot = 334.7761 EPtot = 930.1908 BOND = 89.4278 ANGLE = 155.6692 DIHED = 79.6453 1-4 NB = 45.5116 1-4 EEL = 112.8723 VDWAALS = 363.5610 EELEC = 1073.8234 EHBOND = 0.0000 RESTRAINT = 53.3953 EAMBER (non-restraint) = 876.7955 Ewald error estimate: 0.2360E-04 ------------------------------------------------------------------------------ NMR restraints on final step: ------------------------------------------------------------------------------ Final Restraint Analysis for coords: step6.2_equilibration.rst7 Restraints, deviations, and energy contributions: pencut = 0.10 ------------------------------------------------------------------------------ First atom Last atom curr. value target deviation penalty ------------------------------------------------------------------------------ | RMS deviation from ideal bonds : 0.0123 | RMS deviation from ideal angles: 4.449 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 105348.00 85.90 | Bond 49.43 0.04 | Angle 1455.25 1.19 | Dihedral 7962.60 6.49 | Shake 930.03 0.76 | RunMD 6897.37 5.62 | Other 0.58 0.00 | ------------------------------ | Total 122643.26 | PME Nonbond Pairlist CPU Time: | | Routine Sec % | --------------------------------- | Set Up Cit 163.17 0.13 | Build List 14738.90 12.02 | --------------------------------- | Total 14902.07 12.15 | PME Direct Force CPU Time: | | Routine Sec % | --------------------------------- | NonBonded Calc 69089.83 56.33 | Exclude Masked 2093.71 1.71 | Other 978.41 0.80 | --------------------------------- | Total 72161.95 58.84 | PME Reciprocal Force CPU Time: | | Routine Sec % | --------------------------------- | 1D bspline 2260.27 1.84 | Grid Charges 4712.76 3.84 | Scalar Sum 492.90 0.40 | Gradient Sum 3864.07 3.15 | FFT 6936.91 5.66 | --------------------------------- | Total 18266.90 14.89 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 1 steps: | Elapsed(s) = 0.04 Per Step(ms) = 44.75 | ns/day = 1.93 seconds/ns = 44752.20 | | Average timings for all steps: | Elapsed(s) = 125490.31 Per Step(ms) = 1003.92 | ns/day = 0.09 seconds/ns = 1003922.48 | ----------------------------------------------------- | Setup CPU time: 4.76 seconds | NonSetup CPU time: 122643.26 seconds | Total CPU time: 122648.02 seconds 34.07 hours | Setup wall time: 29 seconds | NonSetup wall time: 125490 seconds | Total wall time: 125519 seconds 34.87 hours