possible FAILURE: check mdout.tip5p.dif /home/mmaly/_applications/amber/test/tip5p 180,181d179 < EKCMT = 0.2952 VIRIAL = 9.6699 VOLUME = 0.0001 < Density = 0. --------------------------------------- possible FAILURE: check nc_headers.dif /home/mmaly/_applications/amber/test/bintraj 1,31d0 < netcdf mdtrj { < dimensions: < frame = UNLIMITED ; // (10 currently) < spatial = 3 ; < atom = 28 ; < label = 5 ; < cell_spatial = 3 ; < cell_angular = 3 ; < variables: < char spatial(spatial) ; < float time(frame) ; < time:units = "picosecond" ; < float coordinates(frame, atom, spatial) ; < coordinates:units = "angstrom" ; < char cell_spatial(cell_spatial) ; < char cell_angular(cell_angular, label) ; < double cell_lengths(frame, cell_spatial) ; < cell_lengths:units = "angstrom" ; < double cell_angles(frame, cell_angular) ; < cell_angles:units = "degree" ; < float velocities(frame, atom, spatial) ; < velocities:units = "angstrom/picosecond" ; < velocities:scale_factor = 20.455f ; < // global attributes: < :title = "netCDF output test" ; < :application = "AMBER" ; < :program = "sander" ; < :programVersion = "10.0" ; < :Conventions = "AMBER" ; < :ConventionVersion = "1.0" ; < } --------------------------------------- possible FAILURE: check neb_classical_01.out.dif /home/mmaly/_applications/amber/test/neb/neb_gb 54c54 < rdt = 0., rgbmax = 999.0000 --- > rdt = 0., rgbmax = 999.0000 extdiel = 78.5000 78a79,617 > -------------------------------------------------------------------------------- > 4. RESULTS > -------------------------------------------------------------------------------- > NSTEP = 0 TIME(PS) = 0. TEMP(K) = 0. PRESS = 0. > Etot = -32.764 EKtot = 0. EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.764 > Energy for replicate 3 = -32.764 > Energy for replicate 4 = -32.764 > Energy for replicate 5 = -29.462 > Energy for replicate 6 = -29.462 > Energy for replicate 7 = -29.462 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -248.908 > NEB RMS = 3.27469 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 1 TIME(PS) = 0.00 TEMP(K) = 0. PRESS = 0. > Etot = -32.764 EKtot = 0. EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.764 > Energy for replicate 3 = -32.764 > Energy for replicate 4 = -32.764 > Energy for replicate 5 = -29.462 > Energy for replicate 6 = -29.462 > Energy for replicate 7 = -29.462 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -248.908 > NEB RMS = 3.27469 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 2 TIME(PS) = 0.00 TEMP(K) = 0. PRESS = 0. > Etot = -32.764 EKtot = 0.000 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.764 > Energy for replicate 3 = -32.764 > Energy for replicate 4 = -32.763 > Energy for replicate 5 = -29.462 > Energy for replicate 6 = -29.462 > Energy for replicate 7 = -29.462 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -248.908 > NEB RMS = 3.27194 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 3 TIME(PS) = 0.00 TEMP(K) = 0.0 PRESS = 0. > Etot = -32.763 EKtot = 0.000 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -32.745 > Energy for replicate 5 = -29.462 > Energy for replicate 6 = -29.462 > Energy for replicate 7 = -29.462 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -248.890 > NEB RMS = 3.27962 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 4 TIME(PS) = 0.00 TEMP(K) = 0.0 PRESS = 0. > Etot = -32.763 EKtot = 0.001 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -32.692 > Energy for replicate 5 = -29.462 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.463 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -248.839 > NEB RMS = 3.61058 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 5 TIME(PS) = 0.00 TEMP(K) = 0.0 PRESS = 0. > Etot = -32.762 EKtot = 0.001 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -32.597 > Energy for replicate 5 = -29.461 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.463 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -248.743 > NEB RMS = 4.39175 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 6 TIME(PS) = 0.00 TEMP(K) = 0.0 PRESS = 0. > Etot = -32.762 EKtot = 0.002 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -32.463 > Energy for replicate 5 = -29.446 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.463 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -248.595 > NEB RMS = 4.71999 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 7 TIME(PS) = 0.00 TEMP(K) = 0.0 PRESS = 0. > Etot = -32.762 EKtot = 0.002 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -32.297 > Energy for replicate 5 = -29.404 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.463 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -248.387 > NEB RMS = 4.84774 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 8 TIME(PS) = 0.00 TEMP(K) = 0.0 PRESS = 0. > Etot = -32.761 EKtot = 0.002 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.766 > Energy for replicate 3 = -32.766 > Energy for replicate 4 = -32.112 > Energy for replicate 5 = -29.320 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.463 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -248.119 > NEB RMS = 4.97959 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 9 TIME(PS) = 0.00 TEMP(K) = 0.0 PRESS = 0. > Etot = -32.760 EKtot = 0.004 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -31.912 > Energy for replicate 5 = -29.196 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.463 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -247.795 > NEB RMS = 5.12972 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 10 TIME(PS) = 0.00 TEMP(K) = 0.0 PRESS = 0. > Etot = -32.759 EKtot = 0.005 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -31.708 > Energy for replicate 5 = -29.039 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.463 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -247.433 > NEB RMS = 5.28988 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 11 TIME(PS) = 0.00 TEMP(K) = 0.0 PRESS = 0. > Etot = -32.758 EKtot = 0.006 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -31.507 > Energy for replicate 5 = -28.862 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.463 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -247.056 > NEB RMS = 5.44492 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 12 TIME(PS) = 0.00 TEMP(K) = 0.1 PRESS = 0. > Etot = -32.757 EKtot = 0.007 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -31.310 > Energy for replicate 5 = -28.669 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.462 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -246.665 > NEB RMS = 5.59550 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 13 TIME(PS) = 0.00 TEMP(K) = 0.1 PRESS = 0. > Etot = -32.755 EKtot = 0.008 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -31.121 > Energy for replicate 5 = -28.467 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.462 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -246.272 > NEB RMS = 5.73845 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 14 TIME(PS) = 0.00 TEMP(K) = 0.1 PRESS = 0. > Etot = -32.753 EKtot = 0.011 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -30.936 > Energy for replicate 5 = -28.271 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.462 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -245.891 > NEB RMS = 5.86429 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 15 TIME(PS) = 0.00 TEMP(K) = 0.1 PRESS = 0. > Etot = -32.753 EKtot = 0.011 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -30.745 > Energy for replicate 5 = -28.085 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.462 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -245.515 > NEB RMS = 5.98034 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 16 TIME(PS) = 0.00 TEMP(K) = 0.1 PRESS = 0. > Etot = -32.754 EKtot = 0.009 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -30.587 > Energy for replicate 5 = -27.902 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.462 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -245.173 > NEB RMS = 6.07159 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 17 TIME(PS) = 0.00 TEMP(K) = 0.1 PRESS = 0. > Etot = -32.755 EKtot = 0.009 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -30.426 > Energy for replicate 5 = -27.721 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.462 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -244.831 > NEB RMS = 6.15964 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 18 TIME(PS) = 0.00 TEMP(K) = 0.1 PRESS = 0. > Etot = -32.757 EKtot = 0.007 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.765 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -30.272 > Energy for replicate 5 = -27.547 > Energy for replicate 6 = -29.463 > Energy for replicate 7 = -29.462 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -244.503 > NEB RMS = 6.23502 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 19 TIME(PS) = 0.01 TEMP(K) = 0.1 PRESS = 0. > Etot = -32.757 EKtot = 0.006 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.764 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -30.143 > Energy for replicate 5 = -27.389 > Energy for replicate 6 = -29.462 > Energy for replicate 7 = -29.461 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -244.214 > NEB RMS = 6.29238 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 20 TIME(PS) = 0.01 TEMP(K) = 0.1 PRESS = 0. > Etot = -32.756 EKtot = 0.008 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.764 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -30.010 > Energy for replicate 5 = -27.237 > Energy for replicate 6 = -29.462 > Energy for replicate 7 = -29.461 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -243.928 > NEB RMS = 6.34558 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 21 TIME(PS) = 0.01 TEMP(K) = 0.1 PRESS = 0. > Etot = -32.754 EKtot = 0.010 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.763 > Energy for replicate 3 = -32.765 > Energy for replicate 4 = -29.901 > Energy for replicate 5 = -27.109 > Energy for replicate 6 = -29.461 > Energy for replicate 7 = -29.461 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -243.689 > NEB RMS = 6.37595 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 22 TIME(PS) = 0.01 TEMP(K) = 0.1 PRESS = 0. > Etot = -32.755 EKtot = 0.009 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.764 > Energy for replicate 3 = -32.764 > Energy for replicate 4 = -29.792 > Energy for replicate 5 = -26.987 > Energy for replicate 6 = -29.461 > Energy for replicate 7 = -29.461 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -243.458 > NEB RMS = 6.39981 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 23 TIME(PS) = 0.01 TEMP(K) = 0.1 PRESS = 0. > Etot = -32.754 EKtot = 0.010 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.764 > Energy for replicate 3 = -32.763 > Energy for replicate 4 = -29.693 > Energy for replicate 5 = -26.860 > Energy for replicate 6 = -29.460 > Energy for replicate 7 = -29.461 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -243.230 > NEB RMS = 6.42433 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 24 TIME(PS) = 0.01 TEMP(K) = 0.1 PRESS = 0. > Etot = -32.753 EKtot = 0.011 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.764 > Energy for replicate 3 = -32.762 > Energy for replicate 4 = -29.585 > Energy for replicate 5 = -26.732 > Energy for replicate 6 = -29.460 > Energy for replicate 7 = -29.461 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -242.994 > NEB RMS = 6.44650 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > NSTEP = 25 TIME(PS) = 0.01 TEMP(K) = 0.2 PRESS = 0. > Etot = -32.751 EKtot = 0.012 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.764 > Energy for replicate 3 = -32.762 > Energy for replicate 4 = -29.487 > Energy for replicate 5 = -26.609 > Energy for replicate 6 = -29.460 > Energy for replicate 7 = -29.461 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -242.772 > NEB RMS = 6.46847 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > A V E R A G E S O V E R 25 S T E P S > NSTEP = 25 TIME(PS) = 0.01 TEMP(K) = 0.1 PRESS = 0. > Etot = -32.758 EKtot = 0.006 EPtot = -32.764 > BOND = 0.495 ANGLE = 1.291 DIHED = 8.538 > 1-4 NB = 3.008 1-4 EEL = 44.589 VDWAALS = -1.857 > EELEC = -70.617 EGB = -18.214 RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.764 > Energy for replicate 3 = -32.762 > Energy for replicate 4 = -29.487 > Energy for replicate 5 = -26.609 > Energy for replicate 6 = -29.460 > Energy for replicate 7 = -29.461 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -242.772 > NEB RMS = 6.46847 > ------------------------------------------------------------------------------ > NMR restraints: Bond = 0. Angle = 0. Torsion = 0. > =============================================================================== > R M S F L U C T U A T I O N S > NSTEP = 25 TIME(PS) = 0.01 TEMP(K) = 0.0 PRESS = 0. > Etot = 0.003 EKtot = 0.003 EPtot = 0. > BOND = 0. ANGLE = 0. DIHED = 0. > 1-4 NB = 0. 1-4 EEL = 0. VDWAALS = 0. > EELEC = 0. EGB = 0. RESTRAINT = 0. > NEB replicate breakdown: > Energy for replicate 1 = -32.764 > Energy for replicate 2 = -32.764 > Energy for replicate 3 = -32.762 > Energy for replicate 4 = -29.487 > Energy for replicate 5 = -26.609 > Energy for replicate 6 = -29.460 > Energy for replicate 7 = -29.461 > Energy for replicate 8 = -29.462 > Total Energy of replicates = -242.772 > NEB RMS = 6.46847 > ------------------------------------------------------------------------------ > NMR restraints on final step: > -------------------------------------------------------------------------------- > 5. TIMINGS > -------------------------------------------------------------------------------- --------------------------------------- possible FAILURE: check neb_classical.out.dif /home/mmaly/_applications/amber/test/neb/neb_gb 0a1 > ------------------------------------------------------------------------------ 16a18 > ------------------------------------------------------------------------------ 32a35 > ------------------------------------------------------------------------------ 48a52 > ------------------------------------------------------------------------------ 64a69 > ------------------------------------------------------------------------------ 80a86 > ------------------------------------------------------------------------------ 96a103 > ------------------------------------------------------------------------------ 112a120 > ------------------------------------------------------------------------------ 128a137 > ------------------------------------------------------------------------------ 144a154 > ------------------------------------------------------------------------------ 160a171 > ------------------------------------------------------------------------------ 176a188 > ------------------------------------------------------------------------------ 192a205 > ------------------------------------------------------------------------------ 208a222 > ------------------------------------------------------------------------------ 224a239 > ------------------------------------------------------------------------------ 240a256 > ------------------------------------------------------------------------------ 256a273 > ------------------------------------------------------------------------------ 272a290 > ------------------------------------------------------------------------------ 288a307 > ------------------------------------------------------------------------------ 304a324 > ------------------------------------------------------------------------------ 320a341 > ------------------------------------------------------------------------------ 336a358 > ------------------------------------------------------------------------------ 352a375 > ------------------------------------------------------------------------------ 368a392 > ------------------------------------------------------------------------------ 384a409 > ------------------------------------------------------------------------------ ---------------------------------------