------------------------------------------------------- Amber 5 SANDER Scripps/UCSF 1997 ------------------------------------------------------- | Run at 10:33:12 on 2 day of month 4, 1999 [-O]verwriting output File Assignments: |MDIN : f36g003rmd.in |MDOUT: monrmd.f36g003.out |INPCR: monmin.f36g003.xyz |PARM : prmtop.leap91 |RESTR: monrmd.f36g003.xyz |REFC : refc |MDVEL: mdvel |MDEN : mden |MDCRD: mdcrd |MDINF: monrmd.f36g003.info Here is the input file: simulated annealing # simulated annealing protocol &cntrl nstlim=20000, pencut=0.1, nmrmax=1, temp0 = 0.5, tautp=0.02, ntpr=200, ntt=1, nsnb=50, cut=8.0, idiel=0, scnb=2.0, scee=2.0, &end #Simple simulated annealing algorithm: #From steps 1 to 1000: use initial values of temp0 and tautp, which # will effective minimize the energy; #from steps 1000 to 5000: heat the system to 1200K with a slower # temperature coupling paramter: #from steps 5000-9000: re-cool to low temperatures #from steps 9000-10000: final cooling with short tautp &wt type='TEMP0', istep1=0,istep2=10000,value1=1200., value2=1200., &end &wt type='TEMP0', istep1=10001, istep2=12000, value1=1200., value2=0.0, &end &wt type='TEMP0', istep1=12001, istep2=20000, value1=0., value2=0.0, &end &wt type='TAUTP', istep1=0,istep2=4000,value1=0.2, value2=0.2, &end &wt type='TAUTP', istep1=4001,istep2=10000,value1=0.5, value2=0.2, &end &wt type='TAUTP', istep1=10001,istep2=17000,value1=1.2, value2=1.2, &end &wt type='TAUTP', istep1=17001,istep2=19000,value1=0.5, value2=0.5, &end &wt type='TAUTP', istep1=19001,istep2=20000,value1=0.05, value2=0.05, &end #Turn the NMR restraints on slowly during the first 3000 steps. &wt type='REST', istep1=0, istep2=2000, value1=0.0, value2=1.0, &end &wt type='REST', istep1=2001, istep2=10000, value1=1.0, value2=1.0, &end &wt type='END' &end DISANG=f36g.RST LISTOUT=POUT ------------------------------------------------------------------------------- simulated annealing | Reading &cntrl namelist w/ portable lib 1. RESOURCE USE: NATOM = 1194 NTYPES = 13 NBONH = 598 MBONA = 603 NTHETH = 1391 MTHETA = 808 NPHIH = 2477 MPHIA = 1101 NHPARM = 0 NPARM = 0 NNB = 6655 NRES = 75 NBONA = 603 NTHETA = 808 NPHIA = 1101 NUMBND = 19 NUMANG = 41 NPTRA = 14 NATYP = 14 NPHB = 12 IFBOX = 0 NMXRS = 24 IFCAP = 0 | Memory Use Allocated Used | Real 3000000 50804 | Hollerith 1000000 9629 | Integer 3000000 156953 (static) | Max Nonbonded Pairs:10000000 packed 2 to a machine word 2. CONTROL DATA FOR THE RUN TIMLIM= 999999. IREST = 0 IBELLY= 0 KFORM = 1 ICHDNA= 0 IMIN = 0 IPOL = 0 IEWALD= 0 NTX = 1 NTXO = 1 IG = 71277 TEMPI = 0.00 HEAT = 0.000 NTB = 0 IFTRES= 1 BOXX = 0.000 BOXY = 0.000 BOXZ = 0.000 NRUN = 1 NTT = 1 TEMP0 = 0.500 DTEMP = 0.000 TAUTP = 0.020 TAUTS = 0.200 ISOLVP= 0 VLIMIT= 0.000 NTP = 0 PRES0 = 1.000 COMP = 44.600 TAUP = 0.200 NPSCAL= 0 NTCM = 0 NSCM = 9999999 NSTLIM=20000 INIT = 3 NTU = 1 T = 0.000 DT = 0.00100 NTC = 1 TOL = 0.00050 JFASTW = 0 NTF = 1 NTID = 0 NTNB = 1 NSNB = 50 IDIEL = 0 IMGSLT= 0 IPRR = 0 IPRW = 0 ITRSLU= 1 CUT = 8.000 SCNB = 2.000 SCEE = 2.000 DIELC = 1.000 CUT2ND= 0.00000 NTPR = 200 NTWR = 50 NTWX = 0 NTWV = 0 NTWE = 0 NTWXM = 999999 NTWVM = 999999 NTWEM = 999999 IOUTFM= 0 NTWPRT= 0 NTWPR0= 0 NTR = 0 NTRX = 1 TAUR = 0.00000 NMRMAX= 1 ISFTRP= 0 RWELL = 1.00000 PENCUT= 0.10000 IVCAP = 0 MATCAP= 0 FCAP = 1.500 OTHER DATA: IFCAP = 0 NATCAP= 0 CUTCAP= 0.000 XCAP = 0.000 YCAP = 0.000 ZCAP = 0.000 NATOM = 1194 NRES = 75 Water definition for fast triangulated model: Resname = WAT ; Oxygen_name = O ; Hyd1_name = H1 ; Hyd2_name = H2 3. ATOMIC COORDINATES AND VELOCITIES begin time read from input coords = 0.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: TEMP0 0 10000 1200.000000 1200.000000 0 0 TEMP0 10001 12000 1200.000000 0.000000 0 0 TEMP0 12001 20000 0.000000 0.000000 0 0 TAUTP 0 4000 0.200000 0.200000 0 0 TAUTP 4001 10000 0.500000 0.200000 0 0 TAUTP 10001 17000 1.200000 1.200000 0 0 TAUTP 17001 19000 0.500000 0.500000 0 0 TAUTP 19001 20000 0.050000 0.050000 0 0 REST 0 2000 0.000000 1.000000 0 0 REST 2001 10000 1.000000 1.000000 0 0 RESTRAINTS: Requested file redirections: DISANG = f36g.RST LISTOUT = POUT Restraints will be read from file: f36g.RST Here are comments from the DISANG input file: # f36g.noe.RST # # 4 GLU HN 5 GLU HN 3.5 Number of restraints read = 516 Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 0 Solute/solvent pointers: IPTSOL= 75 NATRCM= 1194 IPTRES= 0 IPTATM= 0 NSPSOL= 0 NSPSTR= 0 NSOLUT= 1194 NATOM = 1194 | Running shared memory version on 1 processors KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NB-update: NPAIRS = 241713 HBPAIR = 4837 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.00 Etot = -663.6738 EKtot = 0.0000 EPtot = -663.6738 BOND = 19.2455 ANGLE = 130.9137 DIHED = 151.7974 1-4 NB = 155.8252 1-4 EEL = 1049.3132 VDWAALS = -350.5088 EELEC = -1792.2668 EHBOND = -27.9931 CONSTRAINT = 0.0000 EAMBER (non-constraint) = -663.6738 ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 0 Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000 Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond 0.929 1.176 0.000 0.000 0.011 0.023 0.000 0.000 Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 7.617 12.559 0.000 0.000 0.326 1.218 0.000 0.000 =============================================================================== NB-update: NPAIRS = 242014 HBPAIR = 4854 NB-update: NPAIRS = 239822 HBPAIR = 4806 NB-update: NPAIRS = 230776 HBPAIR = 4654 NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 521.66 PRESS = 0.00 Etot = 2732.0086 EKtot = 1856.6355 EPtot = 875.3731 BOND = 451.4793 ANGLE = 734.0945 DIHED = 318.1235 1-4 NB = 209.8118 1-4 EEL = 1039.4596 VDWAALS = -280.4898 EELEC = -1752.2166 EHBOND = -19.4783 CONSTRAINT = 174.5891 EAMBER (non-constraint) = 700.7840 ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 200 Energy (this step): Bond = 152.208 Angle = 0.000 Torsion = 22.381 Energy (tot. run) : Bond = 53.482 Angle = 0.000 Torsion = 7.620 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond 1.400 1.903 1.197 1.590 0.379 0.801 0.232 0.538 Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 9.903 17.145 8.949 15.142 1.863 6.709 1.312 4.694 =============================================================================== NB-update: NPAIRS = 225605 HBPAIR = 4510 NB-update: NPAIRS = 214209 HBPAIR = 4337 NB-update: NPAIRS = 204084 HBPAIR = 4125 NB-update: NPAIRS = 194102 HBPAIR = 3965 NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 787.90 PRESS = 0.00 Etot = 4879.7594 EKtot = 2804.1767 EPtot = 2075.5827 BOND = 737.7410 ANGLE = 1095.3387 DIHED = 427.9003 1-4 NB = 204.1453 1-4 EEL = 1053.0376 VDWAALS = -227.6429 EELEC = -1723.8247 EHBOND = -20.1900 CONSTRAINT = 529.0775 EAMBER (non-constraint) = 1546.5053 ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 400 Energy (this step): Bond = 495.214 Angle = 0.000 Torsion = 33.863 Energy (tot. run) : Bond = 190.229 Angle = 0.000 Torsion = 18.158 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond 1.645 2.371 1.374 1.885 0.565 1.297 0.364 0.815 Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 10.264 16.782 9.631 16.132 1.893 5.734 1.590 5.475 =============================================================================== NB-update: NPAIRS = 186249 HBPAIR = 3807 NB-update: NPAIRS = 175460 HBPAIR = 3627 NB-update: NPAIRS = 172586 HBPAIR = 3566 NB-update: NPAIRS = 167603 HBPAIR = 3463 NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 966.63 PRESS = 0.00 Etot = 6345.0629 EKtot = 3440.2894 EPtot = 2904.7735 BOND = 912.9776 ANGLE = 1329.6960 DIHED = 487.7861 1-4 NB = 234.4643 1-4 EEL = 1016.5822 VDWAALS = -131.8416 EELEC = -1637.6697 EHBOND = -14.9069 CONSTRAINT = 707.6853 EAMBER (non-constraint) = 2197.0883 ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 600 Energy (this step): Bond = 643.384 Angle = 0.000 Torsion = 64.301 Energy (tot. run) : Bond = 328.944 Angle = 0.000 Torsion = 28.027 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond 1.607 2.276 1.471 2.053 0.494 1.237 0.428 0.986 Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 10.403 16.514 10.015 16.551 2.253 6.970 1.727 5.892 =============================================================================== NB-update: NPAIRS = 167458 HBPAIR = 3443 NB-update: NPAIRS = 166377 HBPAIR = 3426 NB-update: NPAIRS = 168903 HBPAIR = 3438 NB-update: NPAIRS = 167144 HBPAIR = 3423 NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 1119.28 PRESS = 0.00 Etot = 7163.4649 EKtot = 3983.5758 EPtot = 3179.8891 BOND = 1066.9463 ANGLE = 1462.3315 DIHED = 530.2518 1-4 NB = 219.5178 1-4 EEL = 1013.4236 VDWAALS = -121.0385 EELEC = -1624.1068 EHBOND = -12.6439 CONSTRAINT = 645.2074 EAMBER (non-constraint) = 2534.6817 ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 800 Energy (this step): Bond = 581.426 Angle = 0.000 Torsion = 63.782 Energy (tot. run) : Bond = 401.627 Angle = 0.000 Torsion = 34.883 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond 1.464 2.048 1.487 2.076 0.355 1.028 0.428 1.013 Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 10.685 16.461 10.212 16.619 1.848 5.741 1.778 5.855 =============================================================================== NB-update: NPAIRS = 168747 HBPAIR = 3415 NB-update: NPAIRS = 169266 HBPAIR = 3441 NB-update: NPAIRS = 7174 HBPAIR = 232 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 173669.0466 DIHED = 1186.9858 1-4 NB = 0.0000 1-4 EEL = -0.0001 VDWAALS = 103.2605 EELEC = 3.7281 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 1000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 5170.188 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 660.958 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.857 106.473 20.866 28.588 76.885 94.059 11.542 17.655 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 180546.2155 DIHED = 1237.4763 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0721 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 1200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 6505.973 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 1520.145 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 96.188 110.337 32.995 41.849 81.221 98.009 22.724 30.691 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 184988.1352 DIHED = 1100.7716 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0708 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 1400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 7192.517 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 2310.611 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 92.932 107.548 41.832 51.473 78.370 95.629 30.871 40.126 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 189992.2851 DIHED = 1144.5988 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0011 EELEC = 0.1645 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 1600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8361.295 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 3051.069 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.459 107.347 48.606 58.798 78.669 95.440 37.147 47.325 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 200514.2062 DIHED = 1119.7850 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0122 EELEC = 0.2916 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 1800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9962.832 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 3760.487 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 97.328 110.619 54.012 64.608 82.273 98.674 42.154 53.085 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 2000 TIME(PS) = 2.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 203165.0174 DIHED = 1003.7924 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0004 EELEC = 0.0737 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 2000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11123.677 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 4436.061 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 97.682 110.872 58.353 69.229 82.572 99.161 46.169 57.681 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 1.271E+24 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 214414.4292 DIHED = 1136.4847 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.1304 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 2200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11964.911 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 5059.140 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 102.617 114.614 61.987 73.068 87.243 102.237 49.536 61.475 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 216216.5796 DIHED = 1236.2625 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0001 EELEC = 0.1015 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 2400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11996.952 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 5584.606 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 100.796 113.664 65.014 76.247 85.781 100.902 52.349 64.591 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 216854.5244 DIHED = 1275.4226 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2443.9032 EELEC = 0.4782 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 2600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10490.968 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 6035.089 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.671 107.214 67.576 78.933 78.403 94.737 54.736 67.216 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 221134.0158 DIHED = 1252.2770 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0001 EELEC = 0.0337 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 2800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11533.154 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 6410.525 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 98.899 112.449 69.707 81.184 84.132 100.082 56.716 69.407 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 3000 TIME(PS) = 3.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 221289.3599 DIHED = 1164.2017 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0088 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 3000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11329.188 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 6734.269 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 97.812 111.230 71.541 83.126 83.337 98.985 58.421 71.294 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 223036.2581 DIHED = 1190.8293 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0001 EELEC = 0.1232 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 3200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11353.488 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 7009.967 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 97.060 110.058 73.102 84.792 82.263 97.278 59.866 72.910 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 220627.7919 DIHED = 1313.2686 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0004 EELEC = 0.0700 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 3400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10738.333 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 7244.244 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.241 107.142 74.427 86.217 78.206 94.365 61.088 74.286 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 220306.0080 DIHED = 1349.6471 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0036 EELEC = 0.1527 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 3600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10696.087 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 7453.946 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 94.993 107.900 75.606 87.479 80.016 95.543 62.172 75.501 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 225474.6237 DIHED = 1478.9467 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0003 EELEC = 0.1995 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 3800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10289.040 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 7639.436 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 90.925 104.877 76.651 88.597 76.199 92.110 63.134 76.575 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 4000 TIME(PS) = 4.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 219296.7762 DIHED = 1462.4901 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0396 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 4000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10814.555 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 7800.019 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 94.077 106.464 77.554 89.567 78.886 93.105 63.959 77.503 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 5.524E+23 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 222347.5564 DIHED = 1287.9948 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0102 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 4200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10637.379 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 7945.490 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.774 106.465 78.368 90.446 76.847 93.203 64.703 78.338 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 224599.5329 DIHED = 1375.9395 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0001 EELEC = 0.0296 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 4400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10392.794 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8068.521 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 92.918 106.736 79.071 91.212 78.220 94.232 65.345 79.071 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 4600 TIME(PS) = 4.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228123.5383 DIHED = 1329.3955 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0311 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 4600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10728.012 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8180.015 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.951 106.530 79.725 91.921 78.885 93.590 65.944 79.751 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 4800 TIME(PS) = 4.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228301.0652 DIHED = 1547.0019 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0223 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 4800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11035.258 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8272.104 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 94.230 108.020 80.272 92.524 79.126 94.704 66.442 80.334 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 5000 TIME(PS) = 5.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 226628.0259 DIHED = 1424.8791 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0475 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 5000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11146.343 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8363.729 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 99.253 111.963 80.807 93.106 84.357 99.485 66.930 80.893 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 5200 TIME(PS) = 5.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228201.6873 DIHED = 1374.2745 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0001 EELEC = 0.0170 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 5200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10448.939 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8450.491 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.647 105.358 81.308 93.647 76.490 92.773 67.391 81.415 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 5400 TIME(PS) = 5.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 222573.7901 DIHED = 1500.0509 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0003 EELEC = 0.0387 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 5400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11037.537 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8525.432 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 95.978 108.917 81.752 94.128 80.636 95.775 67.793 81.874 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 5600 TIME(PS) = 5.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 229647.3359 DIHED = 1325.5685 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0007 EELEC = 0.0261 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 5600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11110.768 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8591.722 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 98.248 111.054 82.149 94.564 83.359 98.100 68.153 82.294 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 5800 TIME(PS) = 5.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 230095.7530 DIHED = 1417.6545 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0004 EELEC = 0.0496 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 5800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10380.798 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8647.207 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 92.302 106.944 82.493 94.943 77.397 94.190 68.466 82.662 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 6000 TIME(PS) = 6.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 225803.6349 DIHED = 1446.6731 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0008 EELEC = 0.0819 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 6000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10724.692 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8701.707 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 94.661 107.708 82.823 95.306 79.677 95.167 68.763 83.012 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 5.470E+21 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 6200 TIME(PS) = 6.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 232349.0799 DIHED = 1424.8750 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0197 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 6200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10178.751 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8750.235 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 90.068 104.199 83.102 95.630 74.947 90.898 69.015 83.321 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 6400 TIME(PS) = 6.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 229023.2625 DIHED = 1531.1347 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0412 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 6400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10582.526 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8797.168 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.084 106.507 83.374 95.937 77.837 93.549 69.260 83.611 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 6600 TIME(PS) = 6.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 230446.6488 DIHED = 1545.9625 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0007 EELEC = 0.2583 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 6600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9755.579 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8839.326 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 88.917 102.635 83.620 96.213 74.043 89.957 69.479 83.870 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 6800 TIME(PS) = 6.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228619.4025 DIHED = 1479.5905 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0122 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 6800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9486.694 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8878.176 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 88.503 102.229 83.844 96.470 73.552 89.657 69.681 84.111 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 7000 TIME(PS) = 7.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 229825.3088 DIHED = 1501.4944 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0039 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 7000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10084.222 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8918.426 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.239 104.465 84.071 96.723 76.281 91.312 69.882 84.345 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 7200 TIME(PS) = 7.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 231427.5931 DIHED = 1408.7386 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0152 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 7200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10407.366 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8951.037 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 92.173 106.743 84.258 96.941 77.397 93.756 70.046 84.545 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 7400 TIME(PS) = 7.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 230696.9074 DIHED = 1444.5490 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0797 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 7400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10086.026 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8982.461 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 90.132 103.797 84.442 97.152 75.511 90.939 70.209 84.740 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 7600 TIME(PS) = 7.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228648.2520 DIHED = 1473.5295 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0087 EELEC = 0.0805 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 7600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10204.962 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9013.662 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.265 105.618 84.613 97.348 76.645 92.667 70.361 84.917 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 7800 TIME(PS) = 7.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 231616.4431 DIHED = 1617.3626 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0003 EELEC = 0.1983 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 7800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10620.935 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9039.715 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 95.761 108.334 84.754 97.514 80.628 95.215 70.482 85.064 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 8000 TIME(PS) = 8.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 230401.9993 DIHED = 1521.9894 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0001 EELEC = 0.0196 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 8000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9485.033 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9060.352 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 84.925 99.823 84.877 97.664 69.977 86.656 70.587 85.200 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 6.135E+20 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 8200 TIME(PS) = 8.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 235329.7351 DIHED = 1466.7806 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0300 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 8200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9678.526 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9078.573 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 89.091 103.485 84.987 97.797 74.177 90.752 70.680 85.318 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 8400 TIME(PS) = 8.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228563.1604 DIHED = 1625.7820 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0305 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 8400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10425.607 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9094.851 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.018 105.676 85.077 97.911 77.904 92.155 70.755 85.417 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 8600 TIME(PS) = 8.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228024.6954 DIHED = 1586.8882 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0010 EELEC = 0.0552 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 8600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9423.777 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9116.256 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.999 102.300 85.195 98.046 73.518 90.043 70.858 85.539 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 8800 TIME(PS) = 8.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 226738.6272 DIHED = 1447.2149 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0984 EELEC = 0.2009 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 8800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9259.817 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9133.246 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 85.953 99.463 85.286 98.164 71.121 86.447 70.937 85.646 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 9000 TIME(PS) = 9.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228819.1014 DIHED = 1644.3293 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0120 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 9000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9863.451 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9147.435 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.258 101.881 85.369 98.272 72.659 89.298 71.006 85.740 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 9200 TIME(PS) = 9.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228632.9149 DIHED = 1697.1990 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0023 EELEC = 0.0577 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 9200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10034.320 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9159.919 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 89.217 103.605 85.437 98.364 74.397 90.593 71.061 85.818 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 9400 TIME(PS) = 9.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 233073.3227 DIHED = 1566.2157 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0080 EELEC = 0.0661 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 9400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9714.021 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9173.358 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.949 102.721 85.516 98.464 72.643 88.974 71.127 85.906 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 9600 TIME(PS) = 9.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 225015.9094 DIHED = 1693.9501 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0005 EELEC = 0.0488 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 9600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9991.987 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9186.474 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 89.742 104.043 85.589 98.556 74.847 91.136 71.188 85.987 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 229907.0460 DIHED = 1536.1013 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0100 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 9800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9488.566 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9197.402 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.447 101.859 85.653 98.639 72.607 89.207 71.241 86.058 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 229164.8914 DIHED = 1427.4982 1-4 NB = 0.0000 1-4 EEL = -0.0001 VDWAALS = -0.0001 EELEC = 0.0588 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 10000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10306.756 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9212.835 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.425 106.014 85.730 98.737 76.690 92.916 71.308 86.145 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 3.046E+19 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 10200 TIME(PS) = 10.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 231129.8670 DIHED = 1399.0918 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0158 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 10200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9163.675 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9221.005 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 85.733 100.063 85.774 98.798 70.470 87.096 71.342 86.194 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 10400 TIME(PS) = 10.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 233396.7973 DIHED = 1658.4667 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0001 EELEC = 0.0304 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 10400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9357.616 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9229.821 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 86.909 100.059 85.819 98.857 71.833 86.286 71.375 86.236 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 10600 TIME(PS) = 10.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 237384.6895 DIHED = 1675.7394 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0096 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 10600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8942.252 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9234.074 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 83.417 98.173 85.842 98.900 68.409 84.483 71.387 86.263 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 10800 TIME(PS) = 10.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 230360.3768 DIHED = 1567.4148 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0047 EELEC = 0.0493 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 10800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9443.848 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9239.337 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 85.609 100.199 85.872 98.948 70.634 86.362 71.406 86.295 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 11000 TIME(PS) = 11.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228901.6823 DIHED = 1749.0466 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0030 EELEC = 0.0398 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 11000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10134.656 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9243.334 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.473 106.204 85.900 98.994 78.570 92.656 71.423 86.328 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 11200 TIME(PS) = 11.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 232563.1135 DIHED = 1679.2680 1-4 NB = 0.0000 1-4 EEL = -0.0002 VDWAALS = 0.0000 EELEC = 0.0054 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 11200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8958.322 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9251.295 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 84.108 99.239 85.942 99.054 69.356 86.287 71.456 86.374 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 11400 TIME(PS) = 11.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 232070.9139 DIHED = 1426.9584 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0024 EELEC = 0.0438 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 11400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9547.203 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9256.315 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 88.101 102.171 85.972 99.102 73.110 89.282 71.477 86.410 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 11600 TIME(PS) = 11.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 230859.3069 DIHED = 1589.8495 1-4 NB = 0.0000 1-4 EEL = -0.0003 VDWAALS = 0.0000 EELEC = 0.0039 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 11600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9778.178 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9262.628 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 88.289 102.165 86.007 99.154 73.453 88.667 71.502 86.449 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 11800 TIME(PS) = 11.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 234092.1279 DIHED = 1515.5720 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0160 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 11800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9059.225 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9265.504 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 84.022 99.867 86.024 99.188 69.401 86.812 71.511 86.470 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 12000 TIME(PS) = 12.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 235910.6826 DIHED = 1715.3038 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0086 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 12000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8812.856 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9267.885 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 83.148 97.348 86.041 99.223 68.117 84.003 71.520 86.494 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 7.481E+17 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 12200 TIME(PS) = 12.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 230904.1897 DIHED = 1545.1137 1-4 NB = 0.0000 1-4 EEL = -0.0001 VDWAALS = -0.0004 EELEC = 0.0354 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 12200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9379.599 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9267.914 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.535 101.372 86.049 99.247 72.611 88.299 71.521 86.509 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 12400 TIME(PS) = 12.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 237761.3460 DIHED = 1585.5390 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0052 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 12400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8698.796 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9268.975 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 84.632 98.826 86.060 99.275 70.050 86.211 71.524 86.526 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 12600 TIME(PS) = 12.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 227242.5349 DIHED = 1508.8070 1-4 NB = 0.0000 1-4 EEL = -0.0008 VDWAALS = 0.0000 EELEC = 0.0065 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 12600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9332.459 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9268.673 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 88.060 101.859 86.063 99.297 73.300 88.294 71.521 86.538 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 12800 TIME(PS) = 12.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 234786.2101 DIHED = 1526.7693 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0042 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 12800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9865.112 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9271.650 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.553 102.371 86.080 99.329 72.584 88.517 71.531 86.559 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 13000 TIME(PS) = 13.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 235250.0871 DIHED = 1672.7977 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0059 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 13000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9916.098 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9273.013 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.096 103.787 86.088 99.354 75.972 90.178 71.532 86.573 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 13200 TIME(PS) = 13.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 237840.7311 DIHED = 1531.5109 1-4 NB = 0.0000 1-4 EEL = -0.0002 VDWAALS = 0.0000 EELEC = 0.0037 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 13200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8851.461 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9274.096 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 85.394 100.006 86.093 99.374 70.724 87.237 71.531 86.583 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 13400 TIME(PS) = 13.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 234579.1736 DIHED = 1788.0523 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.1058 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 13400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10804.873 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9276.929 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.984 106.903 86.107 99.402 78.564 92.651 71.538 86.601 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 13600 TIME(PS) = 13.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 236917.1027 DIHED = 1617.2365 1-4 NB = 0.0000 1-4 EEL = -0.0014 VDWAALS = -0.0001 EELEC = 0.0203 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 13600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9443.544 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9277.954 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.102 101.133 86.112 99.421 72.134 87.951 71.537 86.609 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 13800 TIME(PS) = 13.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 242438.1720 DIHED = 1461.4740 1-4 NB = 0.0000 1-4 EEL = -0.0001 VDWAALS = 0.0000 EELEC = 0.0060 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 13800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8574.218 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9281.561 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 83.419 97.536 86.131 99.450 68.666 84.304 71.549 86.627 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 14000 TIME(PS) = 14.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 240349.3721 DIHED = 1590.1210 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0097 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 14000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9229.291 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9281.383 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 85.402 100.239 86.133 99.465 70.499 86.652 71.545 86.633 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 3.239E+17 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 14200 TIME(PS) = 14.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 237638.6614 DIHED = 1559.4011 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0076 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 14200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9403.788 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9281.809 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 86.680 100.654 86.137 99.482 71.870 87.119 71.543 86.641 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 14400 TIME(PS) = 14.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 242430.2350 DIHED = 1661.5775 1-4 NB = 0.0000 1-4 EEL = -0.0001 VDWAALS = -0.0001 EELEC = 0.0324 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 14400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9317.611 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9284.082 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 86.741 101.024 86.149 99.505 71.978 87.650 71.550 86.654 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 14600 TIME(PS) = 14.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 232769.4294 DIHED = 1554.1693 1-4 NB = 0.0000 1-4 EEL = -0.0035 VDWAALS = 0.0000 EELEC = 0.0164 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 14600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10095.474 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9284.019 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.750 104.567 86.147 99.514 76.746 91.186 71.542 86.653 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 14800 TIME(PS) = 14.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 234887.0960 DIHED = 1607.4404 1-4 NB = 0.0000 1-4 EEL = -0.0001 VDWAALS = 0.0000 EELEC = 0.0063 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 14800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9725.959 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9287.373 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 89.444 102.502 86.168 99.543 74.236 89.062 71.556 86.672 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 15000 TIME(PS) = 15.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 235078.7471 DIHED = 1703.6770 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0068 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 15000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9184.442 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9288.621 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 84.362 99.070 86.175 99.561 69.695 85.912 71.559 86.683 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 15200 TIME(PS) = 15.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 238697.9739 DIHED = 1629.3879 1-4 NB = 0.0000 1-4 EEL = -0.0002 VDWAALS = 0.0000 EELEC = 0.0095 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 15200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9789.112 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9291.251 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 90.030 104.298 86.188 99.585 74.986 91.125 71.567 86.697 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 15400 TIME(PS) = 15.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 239176.8947 DIHED = 1631.9490 1-4 NB = 0.0000 1-4 EEL = -0.0009 VDWAALS = 0.0000 EELEC = 0.0097 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 15400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10030.864 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9294.077 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.570 104.379 86.205 99.609 76.484 90.675 71.578 86.713 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 15600 TIME(PS) = 15.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 236716.5795 DIHED = 1733.4765 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0130 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 15600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9723.792 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9296.875 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 88.313 102.696 86.218 99.635 73.467 89.386 71.586 86.731 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 15800 TIME(PS) = 15.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 233813.5880 DIHED = 1630.4962 1-4 NB = 0.0000 1-4 EEL = -0.0003 VDWAALS = -0.0013 EELEC = 0.0436 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== N