CHARMM> banner 1 Chemistry at HARvard Macromolecular Mechanics (CHARMm) - Version 42.2 Copyright(c) 1984-2014 President and Fellows of Harvard College All Rights Reserved Current operating system: Microsoft Windows [Version 10.0.22000.856] Created on 9/15/22 at 10:51:07 by user: ABDUSEMIABDU Maximum number of ATOMS: 60000, and RESidues: 20000 CHARMM> UPPER CHARMM> BOMBLEVEL -2 CHARMM> WRNLEV 0 CHARMM> PRNLEV 5 CHARMM> CHARMM> CHARMM> CHARMM> STREAM "ModelBuild.stream" VOPEN> Attempting to open::ModelBuild.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\ModelBuild.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> OPEN READ UNIT 21 CARD NAME "forcefield.rtf" VOPEN> Attempting to open::forcefield.rtf:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\forcefield.rtf CHARMM> READ RTF UNIT 21 CARD MAINIO> Residue topology file being read from unit 21. TITLE> * ... TITLE> * TOPOLOGY FILE FOR CHARMM VERSION 22 (ALL HYDROGENS) TITLE> * ... TITLE> * ... TITLE> * COPYRIGHT (C) 1986, 1987, 1988, 1989, 1990, 1991, 1992 TITLE> * ACCELRYS INC. TITLE> * CONFIDENTIAL AND PROPRIETARY: ALL RIGHTS RESERVED TITLE> * ... TITLE> * THIS FILE INCORPORATES AMINOH.RTF, AMINO2H.RTF, TITLE> * AND PATCHAH.RTF. IT INCLUDES: TITLE> * 1) FROM AMINOH.RTF- TOPOLOGY DEFINITIONS FOR THE TWENTY NATURALLY TITLE> * OCCURRING AMINO ACIDS AND WATER. TITLE> * 2) FROM AMINO2H.RTF- "abnormal" AMINO ACIDS AS WELL AS OTHER TITLE> * AMINO ACID-LIKE STRUCTURES. TITLE> * 3) FROM PATCHAH.RTF- PATCH RESIDUES FOR THE C AND N TERMINAL ENDS TITLE> * OF POLYPEPTIDE CHAINS. TITLE> * ... TITLE> * HYDROGENS ARE SPECIFIED FOR ALL ATOMS, NEW CHARGES FOR NONPOLAR C AND H'S. TITLE> * ... TITLE> * LATEST MODIFICATION: $DATE: 2009/10/28 21:45:43 $ TITLE> * ... TITLE> * RESI NO3 -1.0 PRES 5TER 0.00 PRES 5PHO -0.54 PRES PYR 0.00 PRES CTER -0.90 CHARMM> CLOSE UNIT 21 VCLOSE: Closing unit 21 with status "KEEP" CHARMM> CHARMM> OPEN READ UNIT 21 CARD NAME "molecule_missing.rtf" VOPEN> Attempting to open::molecule_missing.rtf:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\molecule_missing.rtf CHARMM> READ RTF UNIT 21 CARD APPEND MAINIO> Residue topology file being read from unit 21. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> CLOSE UNIT 21 VCLOSE: Closing unit 21 with status "KEEP" CHARMM> CHARMM> stream "readcustomrtf.stream" VOPEN> Attempting to open::readcustomrtf.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\readcustomrtf.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read card name molecule_specific.rtf VOPEN> Attempting to open::MOLECULE_SPECIFIC.RTF:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\MOLECULE_SPECIFIC.RTF CHARMM> read rtf card unit 20 append MAINIO> Residue topology file being read from unit 20. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> open unit 21 read card name molecule_patch.rtf VOPEN> Attempting to open::MOLECULE_PATCH.RTF:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\MOLECULE_PATCH.RTF CHARMM> read rtf card unit 21 append MAINIO> Residue topology file being read from unit 21. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> close unit 21 VCLOSE: Closing unit 21 with status "KEEP" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> CHARMM> OPEN READ UNIT 20 CARD NAME "molecule.prm" VOPEN> Attempting to open::molecule.prm:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\molecule.prm CHARMM> READ PARA UNIT 20 CARD PARAMETER FILE BEING READ FROM UNIT 20 TITLE> * ACCELRYS GENERATED PARAMETER FILE FOR THE CHARMM FORCEFIELD. TITLE> * PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> OPEN READ UNIT 20 CARD NAME "molecule_custom.prm" VOPEN> Attempting to open::molecule_custom.prm:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\molecule_custom.prm CHARMM> READ PARA UNIT 20 CARD APPEND PARAMETER FILE BEING READ FROM UNIT 20 TITLE> * ACCELRYS GENERATED PARAMETER FILE FOR THE CHARMM FORCEFIELD. TITLE> * PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> CHARMM> stream "readseq.stream" VOPEN> Attempting to open::readseq.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\readseq.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read form name 1.crd VOPEN> Attempting to open::1.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\1.CRD CHARMM> read sequ coor unit 20 MAINIO> Sequence information being read from unit 20. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * RESIDUE SEQUENCE -- 35 RESIDUES LEU SER ASP GLU ASP PHE LYS ALA VAL PHE GLY MET THR ARG SER ALA PHE ALA ASN LEU PRO LEU TRP LYS GLN GLN HSD LEU LYS LYS GLU LYS GLY LEU PHE CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> generate 1 first NTER last CTER THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE THE PATCH 'CTER' WILL BE USED FOR THE LAST RESIDUE GENPSF> Segment 1 has been generated. Its identifier is 1. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 1 Number of residues = 35 Number of atoms = 582 Number of groups = 130 Number of bonds = 589 Number of angles = 1067 Number of dihedrals = 1560 Number of impropers = 160 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = 2.00000 CHARMM> CHARMM> open unit 20 read form name 2.crd VOPEN> Attempting to open::2.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\2.CRD CHARMM> read sequ coor unit 20 MAINIO> Sequence information being read from unit 20. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * RESIDUE SEQUENCE -- 2 RESIDUES SO4 ACT CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> generate 2 first none last none NO PATCHING WILL BE DONE ON THE FIRST RESIDUE NO PATCHING WILL BE DONE ON THE LAST RESIDUE GENPSF> Segment 2 has been generated. Its identifier is 2. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 2 Number of residues = 37 Number of atoms = 595 Number of groups = 132 Number of bonds = 600 Number of angles = 1083 Number of dihedrals = 1568 Number of impropers = 161 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = -0.00000 CHARMM> VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "readdeoxy.stream" VOPEN> Attempting to open::readdeoxy.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\readdeoxy.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "disulnk.stream" VOPEN> Attempting to open::disulnk.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\disulnk.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** STREAM FILE TO BUILD DISULFIDE BOND RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "patchlnk.stream" VOPEN> Attempting to open::patchlnk.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\patchlnk.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> autogen angles dihedrals AUTOGEN: All angles are removed and regenerated. AUTOGEN: All dihedrals are removed and regenerated. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 2 Number of residues = 37 Number of atoms = 595 Number of groups = 132 Number of bonds = 600 Number of angles = 1083 Number of dihedrals = 1568 Number of impropers = 161 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = -0.00000 CHARMM> stream "readcrd.stream" VOPEN> Attempting to open::readcrd.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\readcrd.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read card name 1.crd VOPEN> Attempting to open::1.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\1.CRD CHARMM> read coor card unit 20 SPATIAL COORDINATES BEING READ FROM UNIT 20 TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> CHARMM> open unit 20 read card name 2.crd VOPEN> Attempting to open::2.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\2.CRD CHARMM> read coor card unit 20 append SPATIAL COORDINATES BEING READ FROM UNIT 20 A RESIDUE OFFSET OF 35 WILL BE USED. INFO: A subset of total atoms will be read. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> OPEN WRITE UNIT 20 CARD NAME "molecule.psf" VOPEN> Attempting to open::molecule.psf:: OPNLGU> Unit 20 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\molecule.psf CHARMM> WRITE PSF UNIT 20 CARD RDTITL> * USING CHARMM FORCEFIELD RDTITL> * CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> define missing sele .not. init show end The following atoms are currently set: SEGId RESId RESName .. TYPEs .. SELRPN> 0 atoms have been selected out of 595 VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> STREAM "block.stream" VOPEN> Attempting to open::block.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\block.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> Parameter: IN1 <- "" CHARMM> VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> STREAM "generalizedBornSolvation.stream" VOPEN> Attempting to open::generalizedBornSolvation.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\generalizedBornSolvation.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> !DS: SOLVENT MODEL: GB CHARMM> !GBorn solvate starts here CHARMM> NBONDS CDIE SWITCH EPS 1 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 15.000 CTEXNB =999.000 CTONNB = 11.000 CTOFNB = 14.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 0 atom exclusions. There are 0 group pairs and 0 group exclusions. with mode 5 found 1683 exclusions and 1538 interactions(1-4) found 321 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 176716 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 120222 ATOM PAIRS WERE FOUND FOR ATOM LIST 2473 GROUP PAIRS REQUIRED ATOM SEARCHES CHARMM> STREAM "GBConstants.stream" VOPEN> Attempting to open::GBConstants.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\GBConstants.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> !Generalized-Born constants for CHARMm forcefield CHARMM> !Default lambda is 0.7064 CHARMM> GBorn P1 0.4419 P2 0.5551 P3 0.0182 P4 10.9676 P5 0.9000 Lambda 0.7064 - CHARMM> Epsilon 80 Epsmol 1 Generalized Born energy and force terms will be used The parameters are (P(6) = Lambda) P1 = 0.44190 P2 = 0.55510 P3 = 0.01820 P4 = 10.96760 P5 = 0.90000 P6 = 0.70640 The solvent dielectric constant is eps = 80.00000 The maximum allowed GB radius, alpha = 1000000.00000 VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> !Gborn solvate ends here VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> STREAM "nonbond.stream" VOPEN> Attempting to open::nonbond.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\nonbond.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> *NONBOND STREAM FILE TEMPLATE RDTITL> * Parameter: IN1 <- "" CHARMM> FAST ON MISCOM> FAST option: EXPANDED (limited fast routines) CHARMM> NBONDS CUTNB 14.0 CTOFNB 10.0 CTONNB 10.0 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 10.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 120222 atom pairs and 3221 atom exclusions. There are 0 group pairs and 321 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 14.0 10.0 10.0 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 176716 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 109014 ATOM PAIRS WERE FOUND FOR ATOM LIST 2626 GROUP PAIRS REQUIRED ATOM SEARCHES CHARMM> VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> !Cleans up all previous constraints CHARMM> !clean up all fixed constraint CHARMM> CONS FIX SELE NONE END SELRPN> 0 atoms have been selected out of 595 CHARMM> !clean up all harmonic restraint CHARMM> CONS HARM CLEAR CHARMM> !clean all distance constraints CHARMM> NOE NOE> RESET NOE> END NOE: CURRENT NUMBER OF CONSTRAINTS= 0 CHARMM> !clean up all dihedral constraints CHARMM> CONS CLDH CHARMM> CHARMM> SHAKE FAST BONH PARA TOL 0.1e-9 SHKCOM> SHAKE parameters: TOL = 0.1000D-09 MXITer = 500 297 constraints will held by SHAKE. FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 297 constraints are in groups of: 0 FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 297 constraints are in groups of: 0 FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. ==== COLLCT_FSTSHK ==== FSSHKINI: =========== Totals for all nodes: 297 total constraints FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. CHARMM> CHARMM> CHARMM> CHARMM> CHARMM> CHARMM> CHARMM> MINI SD NSTEP 1000 NPRINT 50 - CHARMM> TOLGRD 1.0 TOLENR 0.0 TOLSTP 0.000000 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 10.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 109014 atom pairs and 3221 atom exclusions. There are 0 group pairs and 321 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 14.0 10.0 10.0 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 176716 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 109014 ATOM PAIRS WERE FOUND FOR ATOM LIST 2626 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 1000 NPRINT = 50 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 1.0000000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI PBEQ: PBnp PBelec GBEnr GSBP SMBP ---------- --------- --------- --------- --------- --------- MINI> 0 -2355.36930 0.00000 11.71537 0.02000 MINI INTERN> 43.51652 141.72629 0.00000 71.36511 7.22295 MINI EXTERN> -243.59314 -1762.88040 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -612.72664 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with gradient tolerance ( 1.0000000) satisfied. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD PBEQ: PBnp PBelec GBEnr GSBP SMBP ---------- --------- --------- --------- --------- --------- STPD> 28 -2500.56568 145.19638 0.90822 0.00062 STPD INTERN> 7.17974 54.19842 0.00000 69.06196 2.40232 STPD EXTERN> -256.28989 -1643.84337 0.00000 0.00000 0.00000 STPD PBEQ> 0.00000 0.00000 -733.27487 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> IOFOrmat exte MISCOM> Expanded I/O format is used. CHARMM> OPEN WRIT UNIT 51 CARD NAME "1YRF_mini.crd" VOPEN> Attempting to open::1YRF_mini.crd:: OPNLGU> Unit 51 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\1_Minimization\1YRF_mini.crd CHARMM> WRIT COOR UNIT 51 CARD RDTITL> CLOSE UNIT 51 VCLOSE: Closing unit 51 with status "KEEP" CHARMM> CLOSE UNIT 51 CHARMM> CHARMM> ENERGY NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 10.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 109014 atom pairs and 3221 atom exclusions. There are 0 group pairs and 321 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 14.0 10.0 10.0 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 176716 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 108987 ATOM PAIRS WERE FOUND FOR ATOM LIST 2624 GROUP PAIRS REQUIRED ATOM SEARCHES ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ENER PBEQ: PBnp PBelec GBEnr GSBP SMBP ---------- --------- --------- --------- --------- --------- ENER> 0 -2500.56568 145.19638 0.90822 ENER INTERN> 7.17974 54.19842 0.00000 69.06196 2.40232 ENER EXTERN> -256.28989 -1643.84337 0.00000 0.00000 0.00000 ENER PBEQ> 0.00000 0.00000 -733.27487 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> STOP VCLOSE: Closing unit 6 with status "KEEP" VCLOSE: Closing unit 99 with status "KEEP" $$$$$$ New timer profile Local node$$$$$ Shake Setup 0.00 Other: 0.00 Shake time 0.00 Other: 0.00 List time 0.00 Other: 0.00 Electrostatic & VDW 0.05 Other: 0.00 Gen Born time 0.16 Other: 0.00 Nonbond force 0.21 Other: 0.00 Angle energy 0.00 Other: 0.00 Dihedral energy 0.00 Other: 0.00 INTRNL energy 0.00 Other: 0.00 Energy time 0.21 Other: 0.00 Total time 0.38 Other: 0.16 $$$$$$ Average profile $$$$$ Shake Setup 0.00 Other: 0.00 Shake time 0.00 Other: 0.00 List time 0.00 Other: 0.00 Electrostatic & VDW 0.05 Other: 0.00 Gen Born time 0.16 Other: 0.00 Nonbond force 0.21 Other: 0.00 Angle energy 0.00 Other: 0.00 Dihedral energy 0.00 Other: 0.00 INTRNL energy 0.00 Other: 0.00 Energy time 0.21 Other: 0.00 Total time 0.38 Other: 0.16 NORMAL TERMINATION BY NORMAL STOP MOST SEVERE WARNING WAS AT LEVEL 1 $$$$$ JOB ACCOUNTING INFORMATION $$$$$ ELAPSED TIME: 0.46 SECONDS CPU TIME: 0.41 SECONDS CHARMM> banner 1 Chemistry at HARvard Macromolecular Mechanics (CHARMm) - Version 42.2 Copyright(c) 1984-2014 President and Fellows of Harvard College All Rights Reserved Current operating system: Microsoft Windows [Version 10.0.22000.856] Created on 9/15/22 at 10:51:10 by user: ABDUSEMIABDU Maximum number of ATOMS: 60000, and RESidues: 20000 CHARMM> UPPER CHARMM> BOMBLEVEL -2 CHARMM> WRNLEV 0 CHARMM> PRNLEV 5 CHARMM> CHARMM> CHARMM> CHARMM> STREAM "ModelBuild.stream" VOPEN> Attempting to open::ModelBuild.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\ModelBuild.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> OPEN READ UNIT 21 CARD NAME "forcefield.rtf" VOPEN> Attempting to open::forcefield.rtf:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\forcefield.rtf CHARMM> READ RTF UNIT 21 CARD MAINIO> Residue topology file being read from unit 21. TITLE> * ... TITLE> * TOPOLOGY FILE FOR CHARMM VERSION 22 (ALL HYDROGENS) TITLE> * ... TITLE> * ... TITLE> * COPYRIGHT (C) 1986, 1987, 1988, 1989, 1990, 1991, 1992 TITLE> * ACCELRYS INC. TITLE> * CONFIDENTIAL AND PROPRIETARY: ALL RIGHTS RESERVED TITLE> * ... TITLE> * THIS FILE INCORPORATES AMINOH.RTF, AMINO2H.RTF, TITLE> * AND PATCHAH.RTF. IT INCLUDES: TITLE> * 1) FROM AMINOH.RTF- TOPOLOGY DEFINITIONS FOR THE TWENTY NATURALLY TITLE> * OCCURRING AMINO ACIDS AND WATER. TITLE> * 2) FROM AMINO2H.RTF- "abnormal" AMINO ACIDS AS WELL AS OTHER TITLE> * AMINO ACID-LIKE STRUCTURES. TITLE> * 3) FROM PATCHAH.RTF- PATCH RESIDUES FOR THE C AND N TERMINAL ENDS TITLE> * OF POLYPEPTIDE CHAINS. TITLE> * ... TITLE> * HYDROGENS ARE SPECIFIED FOR ALL ATOMS, NEW CHARGES FOR NONPOLAR C AND H'S. TITLE> * ... TITLE> * LATEST MODIFICATION: $DATE: 2009/10/28 21:45:43 $ TITLE> * ... TITLE> * RESI NO3 -1.0 PRES 5TER 0.00 PRES 5PHO -0.54 PRES PYR 0.00 PRES CTER -0.90 CHARMM> CLOSE UNIT 21 VCLOSE: Closing unit 21 with status "KEEP" CHARMM> CHARMM> OPEN READ UNIT 21 CARD NAME "molecule_missing.rtf" VOPEN> Attempting to open::molecule_missing.rtf:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\molecule_missing.rtf CHARMM> READ RTF UNIT 21 CARD APPEND MAINIO> Residue topology file being read from unit 21. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> CLOSE UNIT 21 VCLOSE: Closing unit 21 with status "KEEP" CHARMM> CHARMM> stream "readcustomrtf.stream" VOPEN> Attempting to open::readcustomrtf.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\readcustomrtf.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read card name molecule_specific.rtf VOPEN> Attempting to open::MOLECULE_SPECIFIC.RTF:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\MOLECULE_SPECIFIC.RTF CHARMM> read rtf card unit 20 append MAINIO> Residue topology file being read from unit 20. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> open unit 21 read card name molecule_patch.rtf VOPEN> Attempting to open::MOLECULE_PATCH.RTF:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\MOLECULE_PATCH.RTF CHARMM> read rtf card unit 21 append MAINIO> Residue topology file being read from unit 21. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> close unit 21 VCLOSE: Closing unit 21 with status "KEEP" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> CHARMM> OPEN READ UNIT 20 CARD NAME "molecule.prm" VOPEN> Attempting to open::molecule.prm:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\molecule.prm CHARMM> READ PARA UNIT 20 CARD PARAMETER FILE BEING READ FROM UNIT 20 TITLE> * ACCELRYS GENERATED PARAMETER FILE FOR THE CHARMM FORCEFIELD. TITLE> * PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> OPEN READ UNIT 20 CARD NAME "molecule_custom.prm" VOPEN> Attempting to open::molecule_custom.prm:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\molecule_custom.prm CHARMM> READ PARA UNIT 20 CARD APPEND PARAMETER FILE BEING READ FROM UNIT 20 TITLE> * ACCELRYS GENERATED PARAMETER FILE FOR THE CHARMM FORCEFIELD. TITLE> * PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> CHARMM> stream "readseq.stream" VOPEN> Attempting to open::readseq.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\readseq.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read form name 1.crd VOPEN> Attempting to open::1.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\1.CRD CHARMM> read sequ coor unit 20 MAINIO> Sequence information being read from unit 20. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * RESIDUE SEQUENCE -- 35 RESIDUES LEU SER ASP GLU ASP PHE LYS ALA VAL PHE GLY MET THR ARG SER ALA PHE ALA ASN LEU PRO LEU TRP LYS GLN GLN HSD LEU LYS LYS GLU LYS GLY LEU PHE CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> generate 1 first NTER last CTER THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE THE PATCH 'CTER' WILL BE USED FOR THE LAST RESIDUE GENPSF> Segment 1 has been generated. Its identifier is 1. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 1 Number of residues = 35 Number of atoms = 582 Number of groups = 130 Number of bonds = 589 Number of angles = 1067 Number of dihedrals = 1560 Number of impropers = 160 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = 2.00000 CHARMM> CHARMM> open unit 20 read form name 2.crd VOPEN> Attempting to open::2.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\2.CRD CHARMM> read sequ coor unit 20 MAINIO> Sequence information being read from unit 20. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * RESIDUE SEQUENCE -- 2 RESIDUES SO4 ACT CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> generate 2 first none last none NO PATCHING WILL BE DONE ON THE FIRST RESIDUE NO PATCHING WILL BE DONE ON THE LAST RESIDUE GENPSF> Segment 2 has been generated. Its identifier is 2. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 2 Number of residues = 37 Number of atoms = 595 Number of groups = 132 Number of bonds = 600 Number of angles = 1083 Number of dihedrals = 1568 Number of impropers = 161 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = -0.00000 CHARMM> VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "readdeoxy.stream" VOPEN> Attempting to open::readdeoxy.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\readdeoxy.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "disulnk.stream" VOPEN> Attempting to open::disulnk.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\disulnk.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** STREAM FILE TO BUILD DISULFIDE BOND RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "patchlnk.stream" VOPEN> Attempting to open::patchlnk.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\patchlnk.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> autogen angles dihedrals AUTOGEN: All angles are removed and regenerated. AUTOGEN: All dihedrals are removed and regenerated. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 2 Number of residues = 37 Number of atoms = 595 Number of groups = 132 Number of bonds = 600 Number of angles = 1083 Number of dihedrals = 1568 Number of impropers = 161 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = -0.00000 CHARMM> stream "readcrd.stream" VOPEN> Attempting to open::readcrd.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\readcrd.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read card name 1.crd VOPEN> Attempting to open::1.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\1.CRD CHARMM> read coor card unit 20 SPATIAL COORDINATES BEING READ FROM UNIT 20 TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> CHARMM> open unit 20 read card name 2.crd VOPEN> Attempting to open::2.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\2.CRD CHARMM> read coor card unit 20 append SPATIAL COORDINATES BEING READ FROM UNIT 20 A RESIDUE OFFSET OF 35 WILL BE USED. INFO: A subset of total atoms will be read. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> OPEN WRITE UNIT 20 CARD NAME "molecule.psf" VOPEN> Attempting to open::molecule.psf:: OPNLGU> Unit 20 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\molecule.psf CHARMM> WRITE PSF UNIT 20 CARD RDTITL> * USING CHARMM FORCEFIELD RDTITL> * CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> define missing sele .not. init show end The following atoms are currently set: SEGId RESId RESName .. TYPEs .. SELRPN> 0 atoms have been selected out of 595 VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> STREAM "block.stream" VOPEN> Attempting to open::block.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\block.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> Parameter: IN1 <- "" CHARMM> VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> STREAM "generalizedBornSolvation.stream" VOPEN> Attempting to open::generalizedBornSolvation.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\generalizedBornSolvation.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> !DS: SOLVENT MODEL: GB CHARMM> !GBorn solvate starts here CHARMM> NBONDS CDIE SWITCH EPS 1 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 15.000 CTEXNB =999.000 CTONNB = 11.000 CTOFNB = 14.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 0 atom exclusions. There are 0 group pairs and 0 group exclusions. with mode 5 found 1683 exclusions and 1538 interactions(1-4) found 321 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 176716 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 120186 ATOM PAIRS WERE FOUND FOR ATOM LIST 2467 GROUP PAIRS REQUIRED ATOM SEARCHES CHARMM> STREAM "GBConstants.stream" VOPEN> Attempting to open::GBConstants.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\GBConstants.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> !Generalized-Born constants for CHARMm forcefield CHARMM> !Default lambda is 0.7064 CHARMM> GBorn P1 0.4419 P2 0.5551 P3 0.0182 P4 10.9676 P5 0.9000 Lambda 0.7064 - CHARMM> Epsilon 80 Epsmol 1 Generalized Born energy and force terms will be used The parameters are (P(6) = Lambda) P1 = 0.44190 P2 = 0.55510 P3 = 0.01820 P4 = 10.96760 P5 = 0.90000 P6 = 0.70640 The solvent dielectric constant is eps = 80.00000 The maximum allowed GB radius, alpha = 1000000.00000 VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> !Gborn solvate ends here VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> STREAM "nonbond.stream" VOPEN> Attempting to open::nonbond.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\nonbond.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> *NONBOND STREAM FILE TEMPLATE RDTITL> * Parameter: IN1 <- "" CHARMM> FAST ON MISCOM> FAST option: EXPANDED (limited fast routines) CHARMM> NBONDS CUTNB 14.0 CTOFNB 10.0 CTONNB 10.0 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 10.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 120186 atom pairs and 3221 atom exclusions. There are 0 group pairs and 321 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 14.0 10.0 10.0 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 176716 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 108987 ATOM PAIRS WERE FOUND FOR ATOM LIST 2624 GROUP PAIRS REQUIRED ATOM SEARCHES CHARMM> VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> !Cleans up all previous constraints CHARMM> !clean up all fixed constraint CHARMM> CONS FIX SELE NONE END SELRPN> 0 atoms have been selected out of 595 CHARMM> !clean up all harmonic restraint CHARMM> CONS HARM CLEAR CHARMM> !clean all distance constraints CHARMM> NOE NOE> RESET NOE> END NOE: CURRENT NUMBER OF CONSTRAINTS= 0 CHARMM> !clean up all dihedral constraints CHARMM> CONS CLDH CHARMM> CHARMM> SHAKE FAST BONH PARA TOL 0.1e-9 SHKCOM> SHAKE parameters: TOL = 0.1000D-09 MXITer = 500 297 constraints will held by SHAKE. FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 297 constraints are in groups of: 0 FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 297 constraints are in groups of: 0 FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. ==== COLLCT_FSTSHK ==== FSSHKINI: =========== Totals for all nodes: 297 total constraints FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. CHARMM> CHARMM> CHARMM> CHARMM> CHARMM> CHARMM> CHARMM> MINI CONJ NSTEP 2000 NPRINT 50 - CHARMM> TOLGRD 0.1 TOLENR 0.0 TOLSTP 0.000000 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 10.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 108987 atom pairs and 3221 atom exclusions. There are 0 group pairs and 321 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 14.0 10.0 10.0 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 176716 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 108987 ATOM PAIRS WERE FOUND FOR ATOM LIST 2624 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 2000 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.1000000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI PBEQ: PBnp PBelec GBEnr GSBP SMBP ---------- --------- --------- --------- --------- --------- MINI> 0 -2500.56568 0.00000 0.90822 0.00000 MINI INTERN> 7.17974 54.19842 0.00000 69.06196 2.40232 MINI EXTERN> -256.28989 -1643.84337 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -733.27487 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 50 -2551.25025 50.68457 1.18895 0.00001 MINI INTERN> 7.93209 50.52559 0.00000 65.77896 1.84473 MINI EXTERN> -268.48777 -1529.16817 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -879.67569 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 100 -2557.98645 6.73619 0.25575 0.02000 MINI INTERN> 7.80643 47.57757 0.00000 65.29006 1.53862 MINI EXTERN> -267.94193 -1506.96738 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -905.28981 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 150 -2569.35075 11.36431 1.09154 0.06038 MINI INTERN> 7.56761 46.86855 0.00000 63.72168 1.55270 MINI EXTERN> -262.78117 -1525.30415 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -900.97597 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 200 -2573.77788 4.42713 0.53542 0.00008 MINI INTERN> 7.36018 46.30371 0.00000 63.65792 1.56012 MINI EXTERN> -263.54385 -1521.20894 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -907.90702 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 250 -2574.06326 0.28538 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08056 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 300 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 350 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 400 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 450 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 500 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 550 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 600 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 650 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 700 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 750 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 800 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 850 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 900 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 950 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1000 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1050 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1100 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1150 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1200 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1250 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1300 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1350 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1400 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1450 -2574.06326 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1500 -2574.06327 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1550 -2574.06327 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1600 -2574.06327 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1650 -2574.06327 0.00000 0.16490 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1700 -2574.06327 0.00000 0.16489 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1750 -2574.06327 0.00000 0.16489 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1800 -2574.06327 0.00000 0.16489 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1850 -2574.06327 0.00000 0.16489 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1900 -2574.06327 0.00000 0.16489 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1950 -2574.06327 0.00000 0.16489 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 2000 -2574.06327 0.00000 0.16489 0.02000 MINI INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 MINI EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 MINI PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with number of steps limit ( 2000) exceeded. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ PBEQ: PBnp PBelec GBEnr GSBP SMBP ---------- --------- --------- --------- --------- --------- CONJ> 2000 -2574.06327 0.00000 0.16489 0.02000 CONJ INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 CONJ EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 CONJ PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> IOFOrmat exte MISCOM> Expanded I/O format is used. CHARMM> OPEN WRIT UNIT 51 CARD NAME "1YRF_mini.crd" VOPEN> Attempting to open::1YRF_mini.crd:: OPNLGU> Unit 51 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\2_Minimization\1YRF_mini.crd CHARMM> WRIT COOR UNIT 51 CARD RDTITL> CLOSE UNIT 51 VCLOSE: Closing unit 51 with status "KEEP" CHARMM> CLOSE UNIT 51 CHARMM> CHARMM> ENERGY NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 10.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 108987 atom pairs and 3221 atom exclusions. There are 0 group pairs and 321 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 14.0 10.0 10.0 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 176716 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 108715 ATOM PAIRS WERE FOUND FOR ATOM LIST 2629 GROUP PAIRS REQUIRED ATOM SEARCHES ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ENER PBEQ: PBnp PBelec GBEnr GSBP SMBP ---------- --------- --------- --------- --------- --------- ENER> 0 -2574.06327 0.00000 0.16489 ENER INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 ENER EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 ENER PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> STOP VCLOSE: Closing unit 6 with status "KEEP" VCLOSE: Closing unit 99 with status "KEEP" $$$$$$ New timer profile Local node$$$$$ Shake Setup 0.00 Other: 0.00 Shake time 0.12 Other: 0.00 List time 0.00 Other: 0.00 Electrostatic & VDW 15.84 Other: 0.00 Gen Born time 53.05 Other: 0.00 Nonbond force 68.96 Other: 0.08 Bond energy 0.07 Other: 0.00 Angle energy 0.43 Other: 0.00 Dihedral energy 0.86 Other: 0.00 Restraints energy 0.01 Other: 0.00 INTRNL energy 1.43 Other: 0.07 Comm energy 0.02 Other: 0.00 Comm force 0.01 Other: 0.00 Energy time 70.55 Other: 0.12 Total time 71.29 Other: 0.62 $$$$$$ Average profile $$$$$ Shake Setup 0.00 Other: 0.00 Shake time 0.12 Other: 0.00 List time 0.00 Other: 0.00 Electrostatic & VDW 15.84 Other: 0.00 Gen Born time 53.05 Other: 0.00 Nonbond force 68.96 Other: 0.08 Bond energy 0.07 Other: 0.00 Angle energy 0.43 Other: 0.00 Dihedral energy 0.86 Other: 0.00 Restraints energy 0.01 Other: 0.00 INTRNL energy 1.43 Other: 0.07 Comm energy 0.02 Other: 0.00 Comm force 0.01 Other: 0.00 Energy time 70.55 Other: 0.12 Total time 71.29 Other: 0.62 NORMAL TERMINATION BY NORMAL STOP MOST SEVERE WARNING WAS AT LEVEL 1 $$$$$ JOB ACCOUNTING INFORMATION $$$$$ ELAPSED TIME: 1.19 MINUTES CPU TIME: 1.18 MINUTES CHARMM> banner 1 Chemistry at HARvard Macromolecular Mechanics (CHARMm) - Version 42.2 Copyright(c) 1984-2014 President and Fellows of Harvard College All Rights Reserved Current operating system: Microsoft Windows [Version 10.0.22000.856] Created on 9/15/22 at 10:52:23 by user: ABDUSEMIABDU Maximum number of ATOMS: 60000, and RESidues: 20000 CHARMM> UPPER CHARMM> BOMBLEVEL -2 CHARMM> WRNLEV 0 CHARMM> PRNLEV 5 CHARMM> CHARMM> CHARMM> CHARMM> STREAM "ModelBuild.stream" VOPEN> Attempting to open::ModelBuild.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\ModelBuild.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> OPEN READ UNIT 21 CARD NAME "forcefield.rtf" VOPEN> Attempting to open::forcefield.rtf:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\forcefield.rtf CHARMM> READ RTF UNIT 21 CARD MAINIO> Residue topology file being read from unit 21. TITLE> * ... TITLE> * TOPOLOGY FILE FOR CHARMM VERSION 22 (ALL HYDROGENS) TITLE> * ... TITLE> * ... TITLE> * COPYRIGHT (C) 1986, 1987, 1988, 1989, 1990, 1991, 1992 TITLE> * ACCELRYS INC. TITLE> * CONFIDENTIAL AND PROPRIETARY: ALL RIGHTS RESERVED TITLE> * ... TITLE> * THIS FILE INCORPORATES AMINOH.RTF, AMINO2H.RTF, TITLE> * AND PATCHAH.RTF. IT INCLUDES: TITLE> * 1) FROM AMINOH.RTF- TOPOLOGY DEFINITIONS FOR THE TWENTY NATURALLY TITLE> * OCCURRING AMINO ACIDS AND WATER. TITLE> * 2) FROM AMINO2H.RTF- "abnormal" AMINO ACIDS AS WELL AS OTHER TITLE> * AMINO ACID-LIKE STRUCTURES. TITLE> * 3) FROM PATCHAH.RTF- PATCH RESIDUES FOR THE C AND N TERMINAL ENDS TITLE> * OF POLYPEPTIDE CHAINS. TITLE> * ... TITLE> * HYDROGENS ARE SPECIFIED FOR ALL ATOMS, NEW CHARGES FOR NONPOLAR C AND H'S. TITLE> * ... TITLE> * LATEST MODIFICATION: $DATE: 2009/10/28 21:45:43 $ TITLE> * ... TITLE> * RESI NO3 -1.0 PRES 5TER 0.00 PRES 5PHO -0.54 PRES PYR 0.00 PRES CTER -0.90 CHARMM> CLOSE UNIT 21 VCLOSE: Closing unit 21 with status "KEEP" CHARMM> CHARMM> OPEN READ UNIT 21 CARD NAME "molecule_missing.rtf" VOPEN> Attempting to open::molecule_missing.rtf:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\molecule_missing.rtf CHARMM> READ RTF UNIT 21 CARD APPEND MAINIO> Residue topology file being read from unit 21. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> CLOSE UNIT 21 VCLOSE: Closing unit 21 with status "KEEP" CHARMM> CHARMM> stream "readcustomrtf.stream" VOPEN> Attempting to open::readcustomrtf.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\readcustomrtf.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read card name molecule_specific.rtf VOPEN> Attempting to open::MOLECULE_SPECIFIC.RTF:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\MOLECULE_SPECIFIC.RTF CHARMM> read rtf card unit 20 append MAINIO> Residue topology file being read from unit 20. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> open unit 21 read card name molecule_patch.rtf VOPEN> Attempting to open::MOLECULE_PATCH.RTF:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\MOLECULE_PATCH.RTF CHARMM> read rtf card unit 21 append MAINIO> Residue topology file being read from unit 21. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> close unit 21 VCLOSE: Closing unit 21 with status "KEEP" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> CHARMM> OPEN READ UNIT 20 CARD NAME "molecule.prm" VOPEN> Attempting to open::molecule.prm:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\molecule.prm CHARMM> READ PARA UNIT 20 CARD PARAMETER FILE BEING READ FROM UNIT 20 TITLE> * ACCELRYS GENERATED PARAMETER FILE FOR THE CHARMM FORCEFIELD. TITLE> * PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> OPEN READ UNIT 20 CARD NAME "molecule_custom.prm" VOPEN> Attempting to open::molecule_custom.prm:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\molecule_custom.prm CHARMM> READ PARA UNIT 20 CARD APPEND PARAMETER FILE BEING READ FROM UNIT 20 TITLE> * ACCELRYS GENERATED PARAMETER FILE FOR THE CHARMM FORCEFIELD. TITLE> * PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> CHARMM> stream "readseq.stream" VOPEN> Attempting to open::readseq.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\readseq.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read form name 1.crd VOPEN> Attempting to open::1.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\1.CRD CHARMM> read sequ coor unit 20 MAINIO> Sequence information being read from unit 20. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * RESIDUE SEQUENCE -- 35 RESIDUES LEU SER ASP GLU ASP PHE LYS ALA VAL PHE GLY MET THR ARG SER ALA PHE ALA ASN LEU PRO LEU TRP LYS GLN GLN HSD LEU LYS LYS GLU LYS GLY LEU PHE CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> generate 1 first NTER last CTER THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE THE PATCH 'CTER' WILL BE USED FOR THE LAST RESIDUE GENPSF> Segment 1 has been generated. Its identifier is 1. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 1 Number of residues = 35 Number of atoms = 582 Number of groups = 130 Number of bonds = 589 Number of angles = 1067 Number of dihedrals = 1560 Number of impropers = 160 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = 2.00000 CHARMM> CHARMM> open unit 20 read form name 2.crd VOPEN> Attempting to open::2.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\2.CRD CHARMM> read sequ coor unit 20 MAINIO> Sequence information being read from unit 20. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * RESIDUE SEQUENCE -- 2 RESIDUES SO4 ACT CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> generate 2 first none last none NO PATCHING WILL BE DONE ON THE FIRST RESIDUE NO PATCHING WILL BE DONE ON THE LAST RESIDUE GENPSF> Segment 2 has been generated. Its identifier is 2. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 2 Number of residues = 37 Number of atoms = 595 Number of groups = 132 Number of bonds = 600 Number of angles = 1083 Number of dihedrals = 1568 Number of impropers = 161 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = -0.00000 CHARMM> VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "readdeoxy.stream" VOPEN> Attempting to open::readdeoxy.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\readdeoxy.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "disulnk.stream" VOPEN> Attempting to open::disulnk.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\disulnk.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** STREAM FILE TO BUILD DISULFIDE BOND RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "patchlnk.stream" VOPEN> Attempting to open::patchlnk.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\patchlnk.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> autogen angles dihedrals AUTOGEN: All angles are removed and regenerated. AUTOGEN: All dihedrals are removed and regenerated. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 2 Number of residues = 37 Number of atoms = 595 Number of groups = 132 Number of bonds = 600 Number of angles = 1083 Number of dihedrals = 1568 Number of impropers = 161 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = -0.00000 CHARMM> stream "readcrd.stream" VOPEN> Attempting to open::readcrd.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\readcrd.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read card name 1.crd VOPEN> Attempting to open::1.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\1.CRD CHARMM> read coor card unit 20 SPATIAL COORDINATES BEING READ FROM UNIT 20 TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> CHARMM> open unit 20 read card name 2.crd VOPEN> Attempting to open::2.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\2.CRD CHARMM> read coor card unit 20 append SPATIAL COORDINATES BEING READ FROM UNIT 20 A RESIDUE OFFSET OF 35 WILL BE USED. INFO: A subset of total atoms will be read. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> OPEN WRITE UNIT 20 CARD NAME "molecule.psf" VOPEN> Attempting to open::molecule.psf:: OPNLGU> Unit 20 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\molecule.psf CHARMM> WRITE PSF UNIT 20 CARD RDTITL> * USING CHARMM FORCEFIELD RDTITL> * CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> define missing sele .not. init show end The following atoms are currently set: SEGId RESId RESName .. TYPEs .. SELRPN> 0 atoms have been selected out of 595 VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> STREAM "generalizedBornSolvation.stream" VOPEN> Attempting to open::generalizedBornSolvation.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\generalizedBornSolvation.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> !DS: SOLVENT MODEL: GB CHARMM> !GBorn solvate starts here CHARMM> NBONDS CDIE SWITCH EPS 1 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 15.000 CTEXNB =999.000 CTONNB = 11.000 CTOFNB = 14.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 0 atom exclusions. There are 0 group pairs and 0 group exclusions. with mode 5 found 1683 exclusions and 1538 interactions(1-4) found 321 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 176716 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 120046 ATOM PAIRS WERE FOUND FOR ATOM LIST 2491 GROUP PAIRS REQUIRED ATOM SEARCHES CHARMM> STREAM "GBConstants.stream" VOPEN> Attempting to open::GBConstants.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\GBConstants.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> !Generalized-Born constants for CHARMm forcefield CHARMM> !Default lambda is 0.7064 CHARMM> GBorn P1 0.4419 P2 0.5551 P3 0.0182 P4 10.9676 P5 0.9000 Lambda 0.7064 - CHARMM> Epsilon 80 Epsmol 1 Generalized Born energy and force terms will be used The parameters are (P(6) = Lambda) P1 = 0.44190 P2 = 0.55510 P3 = 0.01820 P4 = 10.96760 P5 = 0.90000 P6 = 0.70640 The solvent dielectric constant is eps = 80.00000 The maximum allowed GB radius, alpha = 1000000.00000 VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> !Gborn solvate ends here VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> STREAM "nonbond.stream" VOPEN> Attempting to open::nonbond.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\nonbond.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> *NONBOND STREAM FILE TEMPLATE RDTITL> * Parameter: IN1 <- "" CHARMM> FAST ON MISCOM> FAST option: EXPANDED (limited fast routines) CHARMM> NBONDS CUTNB 14.0 CTOFNB 10.0 CTONNB 10.0 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 10.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 120046 atom pairs and 3221 atom exclusions. There are 0 group pairs and 321 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 14.0 10.0 10.0 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 176716 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 108715 ATOM PAIRS WERE FOUND FOR ATOM LIST 2629 GROUP PAIRS REQUIRED ATOM SEARCHES CHARMM> VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> !Cleans up all previous constraints CHARMM> !clean up all fixed constraint CHARMM> CONS FIX SELE NONE END SELRPN> 0 atoms have been selected out of 595 CHARMM> !clean up all harmonic restraint CHARMM> CONS HARM CLEAR CHARMM> !clean all distance constraints CHARMM> NOE NOE> RESET NOE> END NOE: CURRENT NUMBER OF CONSTRAINTS= 0 CHARMM> !clean up all dihedral constraints CHARMM> CONS CLDH CHARMM> CHARMM> SHAKE FAST BONH PARA TOL 0.1e-9 SHKCOM> SHAKE parameters: TOL = 0.1000D-09 MXITer = 500 297 constraints will held by SHAKE. FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 297 constraints are in groups of: 0 FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 297 constraints are in groups of: 0 FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. ==== COLLCT_FSTSHK ==== FSSHKINI: =========== Totals for all nodes: 297 total constraints FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. CHARMM> CHARMM> CHARMM> OPEN WRIT UNIT 31 CARD NAME "1YRF_heat.rst" VOPEN> Attempting to open::1YRF_heat.rst:: OPNLGU> Unit 31 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\1YRF_heat.rst CHARMM> OPEN WRIT UNIT 32 FILE NAME "1YRF_heat.dcd" VOPEN> Attempting to open::1YRF_heat.dcd:: OPNLGU> Unit 32 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\1YRF_heat.dcd CHARMM> OPEN WRIT UNIT 33 CARD NAME "1YRF_heat.ene" VOPEN> Attempting to open::1YRF_heat.ene:: OPNLGU> Unit 33 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\1YRF_heat.ene CHARMM> CHARMM> CHARMM> DYNAmics VERL STRT - CHARMM> TIME 2.e-003 NSTEP 2000 ISEED 314159 314159 314159 314159 - CHARMM> FIRSTT 50.0 FINALT 300.0 TEMINC 7.500000 - CHARMM> IHTFRQ 50 NTRFRQ 100 IEQFRQ 500 IASORS 1 IASVEL 1 ICHECW 1 - CHARMM> INBFRQ -1 IMGFRQ -1 - CHARMM> ISVFRQ 100 NSAVC 1000 IPRFRQ 1000 NPRINT 1000 - CHARMM> IUNREA -1 IUNWRI 31 IUNCRD 32 KUNIT 33 IUNREA = -1 IUNWRI = 31 IUNOS = -1 IUNCRD = 32 IUNVEL = -1 KUNIT = 33 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 10.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 108715 atom pairs and 3221 atom exclusions. There are 0 group pairs and 321 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 14.0 10.0 10.0 NSTEP = 2000 NSAVC = 1000 NSAVV = 10 ISCALE = 0 ISCVEL = 0 IASORS = 1 IASVEL = 1 ICHECW = 1 NTRFRQ = 100 IHTFRQ = 50 IEQFRQ = 500 NPRINT = 1000 INBFRQ = -1 IHBFRQ = 0 IPRFRQ = 1000 ILBFRQ = 50 IMGFRQ = -1 ISVFRQ = 100 NCYCLE = 50 NSNOS = 10 FIRSTT = 50.000 TEMINC = 7.500 TSTRUC = -999.000 FINALT = 300.000 TWINDH = 10.000 TWINDL = -10.000 TIME STEP = 4.09097E-02 AKMA 2.00000E-03 PS RANDOM NUM. GEN. SEED(S) = 314159 314159 314159 314159 SHAKE TOLERANCE = 0.10000E-09 NUMBER OF DEGREES OF FREEDOM = 1482 GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 62.5000 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -3.34617349E-04 1.98223198E-03 -9.34421370E-03 ANGULAR MOMENTUM : 0.27080251 110.84790 80.897416 KINETIC ENERGY : 0.19366880 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 0 0.00000 -2482.78531 91.27796 -2574.06327 61.98807 DYNA PROP> 1.47240 -2482.78178 91.28874 0.00353 22.62909 DYNA INTERN> 7.34314 46.17333 0.00000 63.61185 1.50913 DYNA EXTERN> -263.85813 -1500.76201 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -928.08057 0.00000 0.00000 DYNA PRESS> 0.00000 -15.08606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 69.2830 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 9.11172909E-03 -4.17577627E-03 1.41447947E-03 ANGULAR MOMENTUM : 98.497943 -267.93841 -181.28769 KINETIC ENERGY : 0.21721276 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 50 0.10000 -2426.41739 105.67110 -2532.08849 71.76264 DYNA PROP> 6.11862 -2425.88500 107.26785 0.53238 51.51076 DYNA INTERN> 16.11107 68.04588 0.00000 68.39103 4.45296 DYNA EXTERN> -261.43309 -1481.02645 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -946.62990 0.00000 0.00000 DYNA PRESS> 0.00000 -34.34050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 70.8961 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 4.29797241E-03 -4.74391559E-05 -8.14606948E-03 ANGULAR MOMENTUM : 267.55224 -1.0043670 17.540921 KINETIC ENERGY : 0.17984193 WRIDYN: RESTart file was written at step 100 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 100 0.20000 -2419.71566 95.63791 -2515.35357 64.94897 DYNA PROP> 6.94433 -2418.95478 97.92032 0.76088 -67.03392 DYNA INTERN> 18.55697 79.13157 0.00000 68.07969 6.17061 DYNA EXTERN> -264.65812 -1490.26805 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -932.36624 0.00000 0.00000 DYNA PRESS> 0.00000 44.68928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 81.2714 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -3.93406287E-03 1.97631417E-03 -1.33425340E-03 ANGULAR MOMENTUM : 206.46893 -162.82671 -179.34904 KINETIC ENERGY : 4.48642031E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 150 0.30000 -2387.28157 126.96162 -2514.24318 86.22131 DYNA PROP> 6.97818 -2386.51344 129.26731 0.76813 225.25058 DYNA INTERN> 19.66258 82.78657 0.00000 70.09500 5.05038 DYNA EXTERN> -265.80940 -1507.03082 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -918.99750 0.00000 0.00000 DYNA PRESS> 0.00000 -150.16706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 85.9759 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 1.86240963E-03 -5.12318672E-04 -5.66177070E-03 ANGULAR MOMENTUM : 162.02268 -18.009897 -129.71869 KINETIC ENERGY : 7.58658398E-02 WRIDYN: RESTart file was written at step 200 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 200 0.40000 -2370.51512 124.11162 -2494.62674 84.28584 DYNA PROP> 8.06266 -2369.50216 127.14896 1.01296 114.33343 DYNA INTERN> 23.39961 91.03158 0.00000 69.93030 6.57840 DYNA EXTERN> -256.77556 -1492.67174 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -936.11934 0.00000 0.00000 DYNA PRESS> 0.00000 -76.22229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 237 GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 94.9373 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -1.22369698E-02 9.12974411E-04 -7.34594390E-03 ANGULAR MOMENTUM : 12.775634 -26.352380 -34.512207 KINETIC ENERGY : 0.43361339 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 250 0.50000 -2336.64193 149.26484 -2485.90678 101.36773 DYNA PROP> 8.35523 -2335.56612 152.50034 1.07581 5.58468 DYNA INTERN> 24.91193 92.69242 0.00000 73.94037 7.73436 DYNA EXTERN> -256.96143 -1535.03460 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -893.18983 0.00000 0.00000 DYNA PRESS> 0.00000 -3.72312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 99.2625 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 7.87925528E-04 -8.74144145E-04 6.02989151E-03 ANGULAR MOMENTUM : 293.36718 -186.78438 -833.46551 KINETIC ENERGY : 8.00163941E-02 WRIDYN: RESTart file was written at step 300 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 300 0.60000 -2328.52568 146.75875 -2475.28443 99.66581 DYNA PROP> 8.69672 -2327.30753 150.41052 1.21815 -15.54023 DYNA INTERN> 25.04294 103.16813 0.00000 75.17035 9.25240 DYNA EXTERN> -262.31295 -1524.02830 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -901.57700 0.00000 0.00000 DYNA PRESS> 0.00000 10.36015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 109.9683 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -3.25005994E-03 -5.12701725E-03 -1.04853531E-03 ANGULAR MOMENTUM : 184.81548 -33.245151 -346.11921 KINETIC ENERGY : 8.04490233E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 350 0.70000 -2318.02070 151.48662 -2469.50732 102.87656 DYNA PROP> 9.58961 -2316.61101 155.71674 1.40969 67.44548 DYNA INTERN> 30.93154 97.20090 0.00000 76.31884 8.90159 DYNA EXTERN> -253.40393 -1631.06141 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -798.39484 0.00000 0.00000 DYNA PRESS> 0.00000 -44.96365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 118.9749 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -4.90014407E-03 -4.31669287E-04 -1.25775334E-02 ANGULAR MOMENTUM : -113.59326 -188.60514 145.97651 KINETIC ENERGY : 0.38666137 WRIDYN: RESTart file was written at step 400 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 400 0.80000 -2281.44873 181.19477 -2462.64350 123.05176 DYNA PROP> 10.19359 -2279.96333 185.64452 1.48541 90.82289 DYNA INTERN> 32.67370 109.54489 0.00000 76.28781 9.12849 DYNA EXTERN> -263.89523 -1467.72969 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -958.65347 0.00000 0.00000 DYNA PRESS> 0.00000 -60.54859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 441 GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 123.7473 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -7.60708791E-03 -2.69410951E-03 -1.62780783E-03 ANGULAR MOMENTUM : -325.86058 -176.17614 -217.98658 KINETIC ENERGY : 0.14368096 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 450 0.90000 -2264.94896 184.38239 -2449.33135 125.21652 DYNA PROP> 10.69467 -2263.35424 189.16729 1.59472 178.53782 DYNA INTERN> 38.38536 108.33487 0.00000 78.53440 13.42386 DYNA EXTERN> -257.14724 -1588.12385 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -842.73876 0.00000 0.00000 DYNA PRESS> 0.00000 -119.02522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 131.8315 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -1.10640385E-02 -1.16724755E-03 2.47570243E-03 ANGULAR MOMENTUM : 367.47863 131.58569 -114.62011 KINETIC ENERGY : 0.27539054 WRIDYN: RESTart file was written at step 500 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 500 1.00000 -2235.62814 199.99166 -2435.61979 135.81698 DYNA PROP> 11.67675 -2233.71536 205.73212 1.91278 218.35874 DYNA INTERN> 43.08612 124.06951 0.00000 76.73982 11.31517 DYNA EXTERN> -253.10601 -1555.34367 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -882.38072 0.00000 0.00000 DYNA PRESS> 0.00000 -145.57249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 138.4085 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 1.34473697E-02 -1.59302812E-03 -7.43363475E-03 ANGULAR MOMENTUM : -59.751912 -240.24798 111.74304 KINETIC ENERGY : 0.50587932 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 550 1.10000 -2214.31388 211.19989 -2425.51377 143.42864 DYNA PROP> 11.35398 -2212.44395 216.81600 1.86993 92.44723 DYNA INTERN> 41.11118 125.86935 0.00000 80.69723 12.18785 DYNA EXTERN> -249.61832 -1548.73868 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -887.02239 0.00000 0.00000 DYNA PRESS> 0.00000 -61.63149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 145.7928 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -4.22859665E-03 1.97953219E-03 -1.31987184E-02 ANGULAR MOMENTUM : -117.91312 -209.16288 -421.33534 KINETIC ENERGY : 0.41552157 WRIDYN: RESTart file was written at step 600 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 600 1.20000 -2208.64743 202.40854 -2411.05597 137.45831 DYNA PROP> 11.88226 -2206.57278 208.63468 2.07465 500.35860 DYNA INTERN> 46.03296 143.45057 0.00000 79.16272 11.36070 DYNA EXTERN> -258.30140 -1487.10898 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -945.65254 0.00000 0.00000 DYNA PRESS> 0.00000 -333.57240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 639 GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 156.3792 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -1.87233373E-02 -1.53145834E-03 8.23118847E-03 ANGULAR MOMENTUM : 162.72611 136.46707 49.038975 KINETIC ENERGY : 0.89177894 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 650 1.30000 -2199.00905 215.03294 -2414.04198 146.03171 DYNA PROP> 12.05804 -2196.86842 221.44667 2.14062 119.87541 DYNA INTERN> 42.81566 134.54658 0.00000 77.71854 12.80417 DYNA EXTERN> -249.75765 -1587.44732 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -844.72196 0.00000 0.00000 DYNA PRESS> 0.00000 -79.91694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 163.5532 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -7.82605847E-03 -4.89703104E-03 3.50464816E-03 ANGULAR MOMENTUM : -339.69716 -28.668642 162.85239 KINETIC ENERGY : 0.20671733 WRIDYN: RESTart file was written at step 700 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 700 1.40000 -2179.26411 226.56156 -2405.82567 153.86095 DYNA PROP> 12.83602 -2176.85799 233.77695 2.40612 262.00104 DYNA INTERN> 49.09242 139.95917 0.00000 76.37531 14.49405 DYNA EXTERN> -251.25341 -1379.12220 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1055.37100 0.00000 0.00000 DYNA PRESS> 0.00000 -174.66736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 172.1993 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -5.24426304E-03 -8.63916804E-03 7.01135673E-03 ANGULAR MOMENTUM : -1.1633632 1.1156310 1297.5731 KINETIC ENERGY : 0.32074069 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 750 1.50000 -2155.91514 245.96431 -2401.87945 167.03761 DYNA PROP> 12.79482 -2153.59030 252.92730 2.32484 53.88915 DYNA INTERN> 47.73773 142.87971 0.00000 80.61069 11.86198 DYNA EXTERN> -247.71010 -1393.22545 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1044.03401 0.00000 0.00000 DYNA PRESS> 0.00000 -35.92610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 178.7413 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -2.29665236E-02 1.44081266E-02 3.25589203E-03 ANGULAR MOMENTUM : -636.57500 20.875031 -109.13498 KINETIC ENERGY : 1.5807507 WRIDYN: RESTart file was written at step 800 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 800 1.60000 -2147.80354 251.85467 -2399.65821 171.03783 DYNA PROP> 12.66756 -2145.45819 258.88552 2.34535 453.20093 DYNA INTERN> 52.08892 140.76530 0.00000 82.48734 14.72479 DYNA EXTERN> -253.32591 -1514.74418 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -921.65447 0.00000 0.00000 DYNA PRESS> 0.00000 -302.13395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 188.7590 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 1.15831837E-02 -7.98316400E-03 3.61190826E-03 ANGULAR MOMENTUM : -225.89726 -9.5368908 687.73423 KINETIC ENERGY : 0.44719608 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 850 1.70000 -2122.59266 270.88769 -2393.48034 183.96341 DYNA PROP> 12.91191 -2120.22235 278.00463 2.37031 -26.09818 DYNA INTERN> 48.84259 140.39649 0.00000 81.20838 12.23556 DYNA EXTERN> -239.84274 -1458.10007 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -978.22056 0.00000 0.00000 DYNA PRESS> 0.00000 17.39879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 196.6255 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 1.49970002E-02 -1.27256262E-02 4.58667223E-03 ANGULAR MOMENTUM : -477.90525 163.86993 -573.65860 KINETIC ENERGY : 0.86470289 WRIDYN: RESTart file was written at step 900 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 900 1.80000 -2080.40653 285.92934 -2366.33587 194.17840 DYNA PROP> 13.29385 -2077.76748 293.84023 2.63905 118.59381 DYNA INTERN> 53.49078 161.37466 0.00000 86.88542 14.58768 DYNA EXTERN> -247.98621 -1379.01330 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1055.67490 0.00000 0.00000 DYNA PRESS> 0.00000 -79.06254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 943 GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 200.1564 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 3.18646604E-03 5.56644512E-03 6.90382859E-03 ANGULAR MOMENTUM : 156.26129 156.74182 -407.28732 KINETIC ENERGY : 0.18825485 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 950 1.90000 -2042.62470 315.66620 -2358.29091 214.37309 DYNA PROP> 13.00357 -2040.00166 323.53695 2.62304 102.09267 DYNA INTERN> 48.84091 173.93612 0.00000 86.89616 14.27105 DYNA EXTERN> -250.95145 -1254.36129 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1176.92242 0.00000 0.00000 DYNA PRESS> 0.00000 -68.06178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA> 1000 2.00000 -2043.17039 297.49794 -2340.66832 202.03478 DYNA PROP> 14.44789 -2039.16715 306.38331 4.00324 275.91889 DYNA INTERN> 61.79050 171.34998 0.00000 92.86393 20.13652 DYNA EXTERN> -245.48454 -1322.21115 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1119.11356 0.00000 0.00000 DYNA PRESS> 0.00000 -183.94593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PBEQ: PBnp PBelec GBEnr GSBP SMBP AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2.00000 -2259.24737 166.48941 -2425.73678 113.06516 AVER PROP> 11.28267 -2257.32401 172.27445 1.92335 136.53069 AVER INTERN> 41.88298 127.76430 0.00000 78.18938 12.15757 AVER EXTERN> -252.73707 -1487.53739 0.00000 0.00000 0.00000 AVER PBEQ> 0.00000 0.00000 -945.45654 0.00000 0.00000 AVER PRESS> 0.00000 -91.02046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2.00000 118.73111 63.23221 56.22033 42.94183 FLUC PROP> 2.38254 119.46232 65.39949 0.81780 168.36107 FLUC INTERN> 14.22872 32.27173 0.00000 5.93419 4.18951 FLUC EXTERN> 7.41261 69.98395 0.00000 0.00000 0.00000 FLUC PBEQ> 0.00000 0.00000 71.01494 0.00000 0.00000 FLUC PRESS> 0.00000 112.24071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 0.41093064 0.41093064 E AT STEP 0 : -2462.9948 -2462.9948 CORR. COEFFICIENT : 0.99299424 0.99299424 GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 205.0851 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 2.70271621E-03 2.09989979E-02 -1.16040779E-02 ANGULAR MOMENTUM : -381.34542 378.49361 -234.32104 KINETIC ENERGY : 1.2357529 WRIDYN: RESTart file was written at step 1000 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1000 2.00000 -2050.45713 290.21119 -2340.66832 197.08626 DYNA PROP> 14.44789 -2047.49526 299.09745 2.96187 275.41190 DYNA INTERN> 61.79050 171.34998 0.00000 92.86393 20.13652 DYNA EXTERN> -245.48454 -1322.21115 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1119.11356 0.00000 0.00000 DYNA PRESS> 0.00000 -183.60794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 216.7471 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 4.05362460E-03 -1.28068805E-03 -7.47892044E-03 ANGULAR MOMENTUM : -18.653782 455.35361 -535.25590 KINETIC ENERGY : 0.15688932 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1050 2.10000 -2035.33901 313.16670 -2348.50572 212.67565 DYNA PROP> 14.26517 -2032.31863 322.23722 3.02038 -107.21066 DYNA INTERN> 60.65182 171.38937 0.00000 88.11790 16.70478 DYNA EXTERN> -244.26414 -1421.65875 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1019.44670 0.00000 0.00000 DYNA PRESS> 0.00000 71.47377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 226.2257 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 6.39545576E-03 5.78448669E-03 -1.90017477E-03 ANGULAR MOMENTUM : 224.29023 -296.52134 -90.106951 KINETIC ENERGY : 0.16529812 WRIDYN: RESTart file was written at step 1100 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1100 2.20000 -1985.22288 335.94236 -2321.16525 228.14290 DYNA PROP> 14.79547 -1981.96258 345.72986 3.26031 47.86191 DYNA INTERN> 62.30293 189.24140 0.00000 92.59648 19.32690 DYNA EXTERN> -245.64426 -1327.28620 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1111.70250 0.00000 0.00000 DYNA PRESS> 0.00000 -31.90794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1129 GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 228.3141 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -1.11899873E-03 -2.20790265E-03 -1.23740629E-02 ANGULAR MOMENTUM : -49.657008 -207.96142 29.934760 KINETIC ENERGY : 0.33758956 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1150 2.30000 -1967.12784 355.21367 -2322.34151 241.23030 DYNA PROP> 14.71016 -1963.83590 365.07190 3.29194 104.08983 DYNA INTERN> 68.56067 188.86905 0.00000 86.64522 22.02164 DYNA EXTERN> -251.10312 -1402.71987 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1034.61510 0.00000 0.00000 DYNA PRESS> 0.00000 -69.39322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1196 GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 236.4279 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -6.39844786E-03 1.47328201E-03 1.86263218E-02 ANGULAR MOMENTUM : -469.78915 -168.85594 509.65828 KINETIC ENERGY : 0.82688607 WRIDYN: RESTart file was written at step 1200 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1200 2.40000 -1934.34211 355.13363 -2289.47574 241.17594 DYNA PROP> 15.82567 -1930.76445 365.86867 3.57766 -40.78117 DYNA INTERN> 74.57450 196.99449 0.00000 94.13566 22.60609 DYNA EXTERN> -232.33311 -1638.19906 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -807.25430 0.00000 0.00000 DYNA PRESS> 0.00000 27.18745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 241.8545 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 2.42041894E-03 -1.82812566E-02 9.24854733E-03 ANGULAR MOMENTUM : 538.44987 316.33332 20.598934 KINETIC ENERGY : 0.90224556 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1250 2.50000 -1899.33819 384.91874 -2284.25693 261.40340 DYNA PROP> 15.52218 -1895.59808 396.14825 3.74011 321.77211 DYNA INTERN> 72.60433 212.93505 0.00000 100.87937 21.95455 DYNA EXTERN> -246.73065 -1527.34451 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -918.55508 0.00000 0.00000 DYNA PRESS> 0.00000 -214.51474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 247.6808 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -1.37067737E-02 -9.66335927E-03 -9.13690385E-03 ANGULAR MOMENTUM : 198.18544 155.33185 -58.604650 KINETIC ENERGY : 0.77322729 WRIDYN: RESTart file was written at step 1300 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1300 2.60000 -1927.71569 342.34681 -2270.06250 232.49224 DYNA PROP> 16.70670 -1923.73006 354.33734 3.98563 183.00831 DYNA INTERN> 81.29952 209.19351 0.00000 94.40731 20.85691 DYNA EXTERN> -234.82267 -1445.86120 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -995.13587 0.00000 0.00000 DYNA PRESS> 0.00000 -122.00554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 263.4293 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -1.60552074E-02 -1.07060543E-02 -2.34652981E-03 ANGULAR MOMENTUM : -150.27433 -372.22604 -419.73190 KINETIC ENERGY : 0.80111796 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1350 2.70000 -1872.12345 403.10210 -2275.22555 273.75196 DYNA PROP> 16.41902 -1867.98255 415.51740 4.14090 24.66816 DYNA INTERN> 79.35312 219.31415 0.00000 95.32292 22.74257 DYNA EXTERN> -244.88492 -1653.50840 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -793.56499 0.00000 0.00000 DYNA PRESS> 0.00000 -16.44544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1363 GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 263.7229 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 9.89620254E-04 7.59108189E-03 7.23490555E-03 ANGULAR MOMENTUM : -106.72151 33.443484 -299.57803 KINETIC ENERGY : 0.23520318 WRIDYN: RESTart file was written at step 1400 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1400 2.80000 -1834.99110 420.38652 -2255.37762 285.49004 DYNA PROP> 17.03398 -1830.75191 433.10211 4.23919 291.43902 DYNA INTERN> 90.43824 226.21173 0.00000 93.79154 23.91078 DYNA EXTERN> -238.03424 -1604.45811 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -847.23757 0.00000 0.00000 DYNA PRESS> 0.00000 -194.29268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 270.3807 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 1.71413932E-02 -4.21185809E-04 -1.33721373E-02 ANGULAR MOMENTUM : -606.82503 16.624563 55.166179 KINETIC ENERGY : 1.0023503 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1450 2.90000 -1822.28955 423.55182 -2245.84137 287.63964 DYNA PROP> 17.07126 -1817.99796 436.42862 4.29158 148.27393 DYNA INTERN> 86.21066 239.10552 0.00000 93.07065 23.69469 DYNA EXTERN> -237.36812 -1705.84784 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -744.70694 0.00000 0.00000 DYNA PRESS> 0.00000 -98.84928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 279.1445 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -1.24700393E-02 5.54570213E-03 -1.18149803E-03 ANGULAR MOMENTUM : 396.59121 538.29332 -611.32183 KINETIC ENERGY : 0.39781342 WRIDYN: RESTart file was written at step 1500 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1500 3.00000 -1830.24582 385.45351 -2215.69933 261.76657 DYNA PROP> 18.02336 -1825.42499 399.91022 4.82082 -57.07929 DYNA INTERN> 81.07537 254.93274 0.00000 105.71295 27.32943 DYNA EXTERN> -230.76145 -1617.64905 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -836.33932 0.00000 0.00000 DYNA PRESS> 0.00000 38.05286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 291.6442 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 6.37650883E-03 -7.88276877E-03 -4.63020183E-03 ANGULAR MOMENTUM : -180.17025 -292.39458 -119.22031 KINETIC ENERGY : 0.26337503 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1550 3.10000 -1785.57468 441.71951 -2227.29419 299.97755 DYNA PROP> 17.69943 -1780.92374 455.66694 4.65094 -120.40265 DYNA INTERN> 88.11899 228.39211 0.00000 104.77352 30.96475 DYNA EXTERN> -227.53087 -1528.53644 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -923.47625 0.00000 0.00000 DYNA PRESS> 0.00000 80.26843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1591 GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 294.5390 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -5.80114997E-03 -1.65063635E-02 9.78511269E-03 ANGULAR MOMENTUM : 165.59501 547.83267 -237.77250 KINETIC ENERGY : 0.85192527 WRIDYN: RESTart file was written at step 1600 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1600 3.20000 -1800.95584 403.51421 -2204.47005 274.03183 DYNA PROP> 18.21482 -1795.97104 418.44348 4.98480 297.32832 DYNA INTERN> 83.32621 261.09671 0.00000 99.23888 27.23317 DYNA EXTERN> -231.34293 -1440.63251 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1003.38957 0.00000 0.00000 DYNA PRESS> 0.00000 -198.21888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 310.5545 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 3.83400984E-03 1.08739760E-02 1.53256766E-02 ANGULAR MOMENTUM : 507.90333 -347.80298 409.66584 KINETIC ENERGY : 0.77975710 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1650 3.30000 -1771.62955 449.45745 -2221.08700 305.23249 DYNA PROP> 17.90590 -1766.92381 463.60847 4.70575 21.30460 DYNA INTERN> 87.48485 238.47066 0.00000 105.91072 25.95344 DYNA EXTERN> -233.03578 -1585.61764 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -860.25325 0.00000 0.00000 DYNA PRESS> 0.00000 -14.20307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1692 ** INFO ** DYNAMICS CONTROL CHANGED FROM HEATING TO EQUILIBRATION AT STEP 1700 EQUILIBRATION TEMPERATURE = 300.00 GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 306.7624 SEED FOR RANDOM NUMBER GENERATOR IS: SEEDS> 314159 314159 314159 314159 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 2.09911841E-02 -1.03180848E-02 2.41890769E-03 ANGULAR MOMENTUM : -263.89079 13.969951 554.38136 KINETIC ENERGY : 1.1722109 WRIDYN: RESTart file was written at step 1700 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1700 3.40000 -1750.61273 445.11243 -2195.72515 302.28173 DYNA PROP> 18.90077 -1745.69769 459.84968 4.91504 304.09537 DYNA INTERN> 91.61769 252.61075 0.00000 105.79610 31.65075 DYNA EXTERN> -234.45159 -1248.28872 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1194.66014 0.00000 0.00000 DYNA PRESS> 0.00000 -202.73024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1755 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 8.56386120E-15 -2.56487185E-14 -2.13100184E-15 ANGULAR MOMENTUM : -4.27983486E-10 -1.68120030E-10 3.29846872E-10 KINETIC ENERGY : 1.55972397E-24 WRIDYN: RESTart file was written at step 1800 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1800 3.60000 -1753.19980 424.32457 -2177.52437 288.16442 DYNA PROP> 18.34307 -1748.25668 439.12628 4.94312 578.38868 DYNA INTERN> 103.37995 267.04462 0.00000 104.48340 21.72233 DYNA EXTERN> -231.03063 -1364.03791 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1079.08615 0.00000 0.00000 DYNA PRESS> 0.00000 -385.59245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1818 UPDECI: Nonbond update at step 1871 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 7.49519515E-16 1.72150500E-15 -7.23614195E-16 ANGULAR MOMENTUM : 7.27274927E-11 8.27420644E-11 2.52798040E-11 KINETIC ENERGY : 8.58361083E-27 WRIDYN: RESTart file was written at step 1900 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1900 3.80000 -1757.00920 435.42717 -2192.43638 295.70435 DYNA PROP> 18.38221 -1752.24500 449.68960 4.76420 1088.48770 DYNA INTERN> 111.28172 252.57670 0.00000 99.10460 28.82583 DYNA EXTERN> -218.49310 -1430.71242 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1035.01971 0.00000 0.00000 DYNA PRESS> 0.00000 -725.65847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1936 2 COORDINATE SETS STARTING FROM STEP NO 1000 FOR EVERY 1000 STEPS WRITTEN ON UNIT 32 VCLOSE: Closing unit 32 with status "KEEP" UPDECI: Nonbond update at step 1999 DYNA> 2000 4.00000 -1757.55381 427.49414 -2185.04796 290.31692 DYNA PROP> 18.96423 -1752.62020 443.15899 4.93361 49.01291 DYNA INTERN> 96.76058 271.62693 0.00000 100.31943 28.70842 DYNA EXTERN> -222.76170 -1319.77580 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1139.92582 0.00000 0.00000 DYNA PRESS> 0.00000 -32.67528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PBEQ: PBnp PBelec GBEnr GSBP SMBP AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 4.00000 -1851.66403 378.51630 -2230.18034 257.05542 AVER PROP> 17.59802 -1847.14176 392.09568 4.52227 297.72374 AVER INTERN> 88.87037 236.33050 0.00000 99.55240 25.61622 AVER EXTERN> -232.33406 -1481.36803 0.00000 0.00000 0.00000 AVER PBEQ> 0.00000 0.00000 -966.84774 0.00000 0.00000 AVER PRESS> 0.00000 -198.48249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 4.00000 97.79481 51.20527 48.86047 34.77418 FLUC PROP> 1.35458 98.38729 52.88145 0.83473 262.69972 FLUC INTERN> 13.19753 27.45600 0.00000 5.40264 4.45413 FLUC EXTERN> 10.63585 126.80548 0.00000 0.00000 0.00000 FLUC PBEQ> 0.00000 0.00000 130.52481 0.00000 0.00000 FLUC PRESS> 0.00000 175.13314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 0.32342853 0.32342853 E AT STEP 0 : -2009.0177 -2009.0177 CORR. COEFFICIENT : 0.94896129 0.94896129 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 1.17993013E-14 1.98035330E-14 2.12721808E-15 ANGULAR MOMENTUM : -3.08242329E-10 -1.30941253E-10 2.84997247E-10 KINETIC ENERGY : 1.13613937E-24 WRIDYN: RESTart file was written at step 2000 VCLOSE: Closing unit 31 with status "KEEP" DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 1.50302900E-17 -3.35170229E-18 5.73291656E-18 ANGULAR MOMENTUM : -1.25185408E-13 -3.76286594E-14 -1.92636472E-13 KINETIC ENERGY : 5.72406275E-31 CHARMM> CHARMM> OPEN WRIT UNIT 41 CARD NAME "1YRF_heat.crd" VOPEN> Attempting to open::1YRF_heat.crd:: OPNLGU> Unit 41 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\1YRF_heat.crd CHARMM> WRIT COOR UNIT 41 CARD RDTITL> CLOSE UNIT 41 VCLOSE: Closing unit 41 with status "KEEP" CHARMM> CLOSE UNIT 41 CHARMM> CHARMM> CHARMM> STOP VCLOSE: Closing unit 6 with status "KEEP" VCLOSE: Closing unit 33 with status "KEEP" VCLOSE: Closing unit 99 with status "KEEP" $$$$$$ New timer profile Local node$$$$$ Shake Setup 0.00 Other: 0.00 First List 0.00 Other: 0.00 Shake time 0.02 Other: 0.00 Comm variables 0.00 Other: 0.00 Save shake coords 0.07 Other: 0.00 Heuristic check 0.00 Other: 0.00 Temp and virial calc 0.02 Other: 0.00 dynamc 0.10 Other: 0.02 Dynamics total 0.22 Other: 0.12 NBONDS 0.02 Other: 0.00 List time 0.02 Other: 0.00 Electrostatic & VDW 3.35 Other: 0.00 Gen Born time 11.17 Other: 0.00 Nonbond force 14.54 Other: 0.02 Bond energy 0.02 Other: 0.00 Angle energy 0.08 Other: 0.00 Dihedral energy 0.19 Other: 0.00 Restraints energy 0.00 Other: 0.00 INTRNL energy 0.31 Other: 0.01 Comm energy 0.00 Other: 0.00 Comm force 0.00 Other: 0.00 Energy time 14.90 Other: 0.04 Total time 15.39 Other: 0.23 $$$$$$ Average profile $$$$$ Shake Setup 0.00 Other: 0.00 First List 0.00 Other: 0.00 Shake time 0.02 Other: 0.00 Comm variables 0.00 Other: 0.00 Save shake coords 0.07 Other: 0.00 Heuristic check 0.00 Other: 0.00 Temp and virial calc 0.02 Other: 0.00 dynamc 0.10 Other: 0.02 Dynamics total 0.22 Other: 0.12 NBONDS 0.02 Other: 0.00 List time 0.02 Other: 0.00 Electrostatic & VDW 3.35 Other: 0.00 Gen Born time 11.17 Other: 0.00 Nonbond force 14.54 Other: 0.02 Bond energy 0.02 Other: 0.00 Angle energy 0.08 Other: 0.00 Dihedral energy 0.19 Other: 0.00 Restraints energy 0.00 Other: 0.00 INTRNL energy 0.31 Other: 0.01 Comm energy 0.00 Other: 0.00 Comm force 0.00 Other: 0.00 Energy time 14.90 Other: 0.04 Total time 15.39 Other: 0.23 NORMAL TERMINATION BY NORMAL STOP MOST SEVERE WARNING WAS AT LEVEL 1 $$$$$ JOB ACCOUNTING INFORMATION $$$$$ ELAPSED TIME: 15.49 SECONDS CPU TIME: 15.12 SECONDS CHARMM> banner 1 Chemistry at HARvard Macromolecular Mechanics (CHARMm) - Version 42.2 Copyright(c) 1984-2014 President and Fellows of Harvard College All Rights Reserved Current operating system: Microsoft Windows [Version 10.0.22000.856] Created on 9/15/22 at 10:52:40 by user: ABDUSEMIABDU Maximum number of ATOMS: 60000, and RESidues: 20000 CHARMM> UPPER CHARMM> BOMBLEVEL -2 CHARMM> WRNLEV 0 CHARMM> PRNLEV 5 CHARMM> CHARMM> CHARMM> CHARMM> CHARMM> STREAM "ModelBuild.stream" VOPEN> Attempting to open::ModelBuild.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\ModelBuild.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> OPEN READ UNIT 21 CARD NAME "forcefield.rtf" VOPEN> Attempting to open::forcefield.rtf:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\forcefield.rtf CHARMM> READ RTF UNIT 21 CARD MAINIO> Residue topology file being read from unit 21. TITLE> * ... TITLE> * TOPOLOGY FILE FOR CHARMM VERSION 22 (ALL HYDROGENS) TITLE> * ... TITLE> * ... TITLE> * COPYRIGHT (C) 1986, 1987, 1988, 1989, 1990, 1991, 1992 TITLE> * ACCELRYS INC. TITLE> * CONFIDENTIAL AND PROPRIETARY: ALL RIGHTS RESERVED TITLE> * ... TITLE> * THIS FILE INCORPORATES AMINOH.RTF, AMINO2H.RTF, TITLE> * AND PATCHAH.RTF. IT INCLUDES: TITLE> * 1) FROM AMINOH.RTF- TOPOLOGY DEFINITIONS FOR THE TWENTY NATURALLY TITLE> * OCCURRING AMINO ACIDS AND WATER. TITLE> * 2) FROM AMINO2H.RTF- "abnormal" AMINO ACIDS AS WELL AS OTHER TITLE> * AMINO ACID-LIKE STRUCTURES. TITLE> * 3) FROM PATCHAH.RTF- PATCH RESIDUES FOR THE C AND N TERMINAL ENDS TITLE> * OF POLYPEPTIDE CHAINS. TITLE> * ... TITLE> * HYDROGENS ARE SPECIFIED FOR ALL ATOMS, NEW CHARGES FOR NONPOLAR C AND H'S. TITLE> * ... TITLE> * LATEST MODIFICATION: $DATE: 2009/10/28 21:45:43 $ TITLE> * ... TITLE> * RESI NO3 -1.0 PRES 5TER 0.00 PRES 5PHO -0.54 PRES PYR 0.00 PRES CTER -0.90 CHARMM> CLOSE UNIT 21 VCLOSE: Closing unit 21 with status "KEEP" CHARMM> CHARMM> OPEN READ UNIT 21 CARD NAME "molecule_missing.rtf" VOPEN> Attempting to open::molecule_missing.rtf:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\molecule_missing.rtf CHARMM> READ RTF UNIT 21 CARD APPEND MAINIO> Residue topology file being read from unit 21. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> CLOSE UNIT 21 VCLOSE: Closing unit 21 with status "KEEP" CHARMM> CHARMM> stream "readcustomrtf.stream" VOPEN> Attempting to open::readcustomrtf.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\readcustomrtf.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read card name molecule_specific.rtf VOPEN> Attempting to open::MOLECULE_SPECIFIC.RTF:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\MOLECULE_SPECIFIC.RTF CHARMM> read rtf card unit 20 append MAINIO> Residue topology file being read from unit 20. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> open unit 21 read card name molecule_patch.rtf VOPEN> Attempting to open::MOLECULE_PATCH.RTF:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\MOLECULE_PATCH.RTF CHARMM> read rtf card unit 21 append MAINIO> Residue topology file being read from unit 21. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> close unit 21 VCLOSE: Closing unit 21 with status "KEEP" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> CHARMM> OPEN READ UNIT 20 CARD NAME "molecule.prm" VOPEN> Attempting to open::molecule.prm:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\molecule.prm CHARMM> READ PARA UNIT 20 CARD PARAMETER FILE BEING READ FROM UNIT 20 TITLE> * ACCELRYS GENERATED PARAMETER FILE FOR THE CHARMM FORCEFIELD. TITLE> * PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> OPEN READ UNIT 20 CARD NAME "molecule_custom.prm" VOPEN> Attempting to open::molecule_custom.prm:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\molecule_custom.prm CHARMM> READ PARA UNIT 20 CARD APPEND PARAMETER FILE BEING READ FROM UNIT 20 TITLE> * ACCELRYS GENERATED PARAMETER FILE FOR THE CHARMM FORCEFIELD. TITLE> * PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> CHARMM> stream "readseq.stream" VOPEN> Attempting to open::readseq.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\readseq.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read form name 1.crd VOPEN> Attempting to open::1.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\1.CRD CHARMM> read sequ coor unit 20 MAINIO> Sequence information being read from unit 20. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * RESIDUE SEQUENCE -- 35 RESIDUES LEU SER ASP GLU ASP PHE LYS ALA VAL PHE GLY MET THR ARG SER ALA PHE ALA ASN LEU PRO LEU TRP LYS GLN GLN HSD LEU LYS LYS GLU LYS GLY LEU PHE CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> generate 1 first NTER last CTER THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE THE PATCH 'CTER' WILL BE USED FOR THE LAST RESIDUE GENPSF> Segment 1 has been generated. Its identifier is 1. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 1 Number of residues = 35 Number of atoms = 582 Number of groups = 130 Number of bonds = 589 Number of angles = 1067 Number of dihedrals = 1560 Number of impropers = 160 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = 2.00000 CHARMM> CHARMM> open unit 20 read form name 2.crd VOPEN> Attempting to open::2.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\2.CRD CHARMM> read sequ coor unit 20 MAINIO> Sequence information being read from unit 20. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * RESIDUE SEQUENCE -- 2 RESIDUES SO4 ACT CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> generate 2 first none last none NO PATCHING WILL BE DONE ON THE FIRST RESIDUE NO PATCHING WILL BE DONE ON THE LAST RESIDUE GENPSF> Segment 2 has been generated. Its identifier is 2. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 2 Number of residues = 37 Number of atoms = 595 Number of groups = 132 Number of bonds = 600 Number of angles = 1083 Number of dihedrals = 1568 Number of impropers = 161 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = -0.00000 CHARMM> VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "readdeoxy.stream" VOPEN> Attempting to open::readdeoxy.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\readdeoxy.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "disulnk.stream" VOPEN> Attempting to open::disulnk.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\disulnk.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** STREAM FILE TO BUILD DISULFIDE BOND RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "patchlnk.stream" VOPEN> Attempting to open::patchlnk.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\patchlnk.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> autogen angles dihedrals AUTOGEN: All angles are removed and regenerated. AUTOGEN: All dihedrals are removed and regenerated. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 2 Number of residues = 37 Number of atoms = 595 Number of groups = 132 Number of bonds = 600 Number of angles = 1083 Number of dihedrals = 1568 Number of impropers = 161 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = -0.00000 CHARMM> stream "readcrd.stream" VOPEN> Attempting to open::readcrd.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\readcrd.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read card name 1.crd VOPEN> Attempting to open::1.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\1.CRD CHARMM> read coor card unit 20 SPATIAL COORDINATES BEING READ FROM UNIT 20 TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> CHARMM> open unit 20 read card name 2.crd VOPEN> Attempting to open::2.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\2.CRD CHARMM> read coor card unit 20 append SPATIAL COORDINATES BEING READ FROM UNIT 20 A RESIDUE OFFSET OF 35 WILL BE USED. INFO: A subset of total atoms will be read. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> OPEN WRITE UNIT 20 CARD NAME "molecule.psf" VOPEN> Attempting to open::molecule.psf:: OPNLGU> Unit 20 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\molecule.psf CHARMM> WRITE PSF UNIT 20 CARD RDTITL> * USING CHARMM FORCEFIELD RDTITL> * CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> define missing sele .not. init show end The following atoms are currently set: SEGId RESId RESName .. TYPEs .. SELRPN> 0 atoms have been selected out of 595 VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> STREAM "generalizedBornSolvation.stream" VOPEN> Attempting to open::generalizedBornSolvation.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\generalizedBornSolvation.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> !DS: SOLVENT MODEL: GB CHARMM> !GBorn solvate starts here CHARMM> NBONDS CDIE SWITCH EPS 1 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 15.000 CTEXNB =999.000 CTONNB = 11.000 CTOFNB = 14.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 0 atom exclusions. There are 0 group pairs and 0 group exclusions. with mode 5 found 1683 exclusions and 1538 interactions(1-4) found 321 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 176716 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 115860 ATOM PAIRS WERE FOUND FOR ATOM LIST 2520 GROUP PAIRS REQUIRED ATOM SEARCHES CHARMM> STREAM "GBConstants.stream" VOPEN> Attempting to open::GBConstants.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\GBConstants.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> !Generalized-Born constants for CHARMm forcefield CHARMM> !Default lambda is 0.7064 CHARMM> GBorn P1 0.4419 P2 0.5551 P3 0.0182 P4 10.9676 P5 0.9000 Lambda 0.7064 - CHARMM> Epsilon 80 Epsmol 1 Generalized Born energy and force terms will be used The parameters are (P(6) = Lambda) P1 = 0.44190 P2 = 0.55510 P3 = 0.01820 P4 = 10.96760 P5 = 0.90000 P6 = 0.70640 The solvent dielectric constant is eps = 80.00000 The maximum allowed GB radius, alpha = 1000000.00000 VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> !Gborn solvate ends here VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> STREAM "nonbond.stream" VOPEN> Attempting to open::nonbond.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\nonbond.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> *NONBOND STREAM FILE TEMPLATE RDTITL> * Parameter: IN1 <- "" CHARMM> FAST ON MISCOM> FAST option: EXPANDED (limited fast routines) CHARMM> NBONDS CUTNB 14.0 CTOFNB 10.0 CTONNB 10.0 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 10.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 115860 atom pairs and 3221 atom exclusions. There are 0 group pairs and 321 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 14.0 10.0 10.0 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 176716 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 104362 ATOM PAIRS WERE FOUND FOR ATOM LIST 2649 GROUP PAIRS REQUIRED ATOM SEARCHES CHARMM> VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> !Cleans up all previous constraints CHARMM> !clean up all fixed constraint CHARMM> CONS FIX SELE NONE END SELRPN> 0 atoms have been selected out of 595 CHARMM> !clean up all harmonic restraint CHARMM> CONS HARM CLEAR CHARMM> !clean all distance constraints CHARMM> NOE NOE> RESET NOE> END NOE: CURRENT NUMBER OF CONSTRAINTS= 0 CHARMM> !clean up all dihedral constraints CHARMM> CONS CLDH CHARMM> CHARMM> SHAKE FAST BONH PARA TOL 0.1e-9 SHKCOM> SHAKE parameters: TOL = 0.1000D-09 MXITer = 500 297 constraints will held by SHAKE. FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 297 constraints are in groups of: 0 FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 297 constraints are in groups of: 0 FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. ==== COLLCT_FSTSHK ==== FSSHKINI: =========== Totals for all nodes: 297 total constraints FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. CHARMM> CHARMM> CHARMM> OPEN WRIT UNIT 31 CARD NAME "1YRF_eq.rst" VOPEN> Attempting to open::1YRF_eq.rst:: OPNLGU> Unit 31 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\1YRF_eq.rst CHARMM> OPEN WRIT UNIT 32 FILE NAME "1YRF_eq.dcd" VOPEN> Attempting to open::1YRF_eq.dcd:: OPNLGU> Unit 32 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\1YRF_eq.dcd CHARMM> OPEN WRIT UNIT 33 CARD NAME "1YRF_eq.ene" VOPEN> Attempting to open::1YRF_eq.ene:: OPNLGU> Unit 33 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\1YRF_eq.ene CHARMM> OPEN READ UNIT 35 CARD NAME "../3_Heating/1YRF_heat.rst" VOPEN> Attempting to open::../3_Heating/1YRF_heat.rst:: OPNLGU> Unit 35 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\3_Heating\1YRF_heat.rst CHARMM> CHARMM> DYNAmics VERL REST - CHARMM> TIME 2.e-003 NSTEP 5000 ISEED 314159 314159 314159 314159 - CHARMM> FIRSTT 300.0 FINALT 300.0 - CHARMM> TWINDH 10.000000 TWINDL -10.000000 - CHARMM> NTRFRQ 500 IHTFRQ 0 - CHARMM> IEQFRQ 50 IASORS 0 ICHECW 1 - CHARMM> - CHARMM> INBFRQ -1 - CHARMM> IHBFRQ 0 IMGFRQ -1 - CHARMM> ISVFRQ 100 NSAVC 1000 IPRFRQ 1000 NPRINT 1000 - CHARMM> IUNREA 35 IUNWRI 31 IUNCRD 32 KUNIT 33 IUNREA = 35 IUNWRI = 31 IUNOS = -1 IUNCRD = 32 IUNVEL = -1 KUNIT = 33 TITLE> * USING CHARMM FORCEFIELD TITLE> * DATE: 9/15/22 10:52:38 CREATED BY USER: ABDUSEMIABDUWEL$ TITLE> * READYN> dynamics restart file was read. Current step= 2000 NSTEP = 2000 JHSTRT = 0 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 10.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 104362 atom pairs and 3221 atom exclusions. There are 0 group pairs and 321 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 14.0 10.0 10.0 PRNHBD: CUToff Hydrogen Bond distance = 0.5000 Angle = 90.0000 CuT switching ON HB dist. = 4.0000 OFf HB dist. = 5.0000 CuT switching ON Hb Angle = 90.0000 OFf Hb Angle = 90.0000 NO ACceptor antecedents included All hydrogen bonds for each hydrogen will be found Hydrogen bonds between excluded atoms will be kept NSTEP = 5000 NSAVC = 1000 NSAVV = 10 ISCALE = 0 ISCVEL = 0 IASORS = 0 IASVEL = 1 ICHECW = 1 NTRFRQ = 500 IHTFRQ = 0 IEQFRQ = 50 NPRINT = 1000 INBFRQ = -1 IHBFRQ = 0 IPRFRQ = 1000 ILBFRQ = 50 IMGFRQ = -1 ISVFRQ = 100 NCYCLE = 50 NSNOS = 10 FIRSTT = 300.000 TEMINC = 5.000 TSTRUC = -999.000 FINALT = 300.000 TWINDH = 10.000 TWINDL = -10.000 TIME STEP = 4.09097E-02 AKMA 2.00000E-03 PS RANDOM NUM. GEN. SEED(S) = 314159 314159 314159 314159 SHAKE TOLERANCE = 0.10000E-09 NUMBER OF DEGREES OF FREEDOM = 1482 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 0 4.00000 -1757.55381 427.49414 -2185.04796 290.31692 DYNA PROP> 18.96423 -1752.33634 443.15899 5.21747 49.01291 DYNA INTERN> 96.76058 271.62693 0.00000 100.31943 28.70842 DYNA EXTERN> -222.76170 -1319.77580 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1139.92582 0.00000 0.00000 DYNA PRESS> 0.00000 -32.67528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 50 4.10000 -1756.83761 446.39258 -2203.23020 303.15110 DYNA PROP> 18.82836 -1753.92635 461.55538 2.91127 214.97546 DYNA INTERN> 95.42805 250.80077 0.00000 94.66472 24.62545 DYNA EXTERN> -222.96298 -1141.75741 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1304.02880 0.00000 0.00000 DYNA PRESS> 0.00000 -143.31698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 85 WRIDYN: RESTart file was written at step 2100 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 100 4.20000 -1760.75255 465.76784 -2226.52038 316.30909 DYNA PROP> 18.10489 -1755.51370 479.77493 5.23885 -121.13660 DYNA INTERN> 93.13770 242.34587 0.00000 95.31899 24.74160 DYNA EXTERN> -209.32050 -1319.41535 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1153.32870 0.00000 0.00000 DYNA PRESS> 0.00000 80.75773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 150 4.30000 -1754.61730 429.15531 -2183.77261 291.44504 DYNA PROP> 19.34071 -1749.58110 444.89471 5.03620 482.65574 DYNA INTERN> 118.84660 251.63889 0.00000 97.62873 27.32332 DYNA EXTERN> -208.91233 -982.77373 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1487.52409 0.00000 0.00000 DYNA PRESS> 0.00000 -321.77050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 162 WRIDYN: RESTart file was written at step 2200 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 200 4.40000 -1755.75490 427.27482 -2183.02972 290.16798 DYNA PROP> 19.62965 -1752.08791 443.36743 3.66699 791.51005 DYNA INTERN> 106.63269 269.14773 0.00000 99.42199 24.13564 DYNA EXTERN> -212.19854 -1049.23118 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1420.93805 0.00000 0.00000 DYNA PRESS> 0.00000 -527.67336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 217 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 250 4.50000 -1756.34474 432.41191 -2188.75665 293.65664 DYNA PROP> 19.13992 -1752.37762 448.30126 3.96712 615.09132 DYNA INTERN> 100.52226 278.12231 0.00000 94.05639 29.05993 DYNA EXTERN> -218.98881 -1068.29043 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1403.23831 0.00000 0.00000 DYNA PRESS> 0.00000 -410.06088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 293 WRIDYN: RESTart file was written at step 2300 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 300 4.60000 -1759.69198 433.58234 -2193.27432 294.45149 DYNA PROP> 18.96994 -1755.14250 448.80834 4.54948 405.91811 DYNA INTERN> 96.45533 246.72701 0.00000 108.25739 36.14357 DYNA EXTERN> -210.58872 -1261.07813 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1209.19076 0.00000 0.00000 DYNA PRESS> 0.00000 -270.61208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 350 4.70000 -1758.49697 439.83223 -2198.32920 298.69588 DYNA PROP> 18.57867 -1750.57390 454.77725 7.92307 127.74274 DYNA INTERN> 97.71607 257.21162 0.00000 106.28134 24.53751 DYNA EXTERN> -208.86618 -1163.67811 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1311.53145 0.00000 0.00000 DYNA PRESS> 0.00000 -85.16183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380 WRIDYN: RESTart file was written at step 2400 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 400 4.80000 -1756.65342 437.24016 -2193.89358 296.93557 DYNA PROP> 18.22409 -1752.16049 452.32082 4.49293 233.72469 DYNA INTERN> 100.90526 249.21937 0.00000 102.43261 27.85544 DYNA EXTERN> -204.64139 -1056.73272 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1412.93215 0.00000 0.00000 DYNA PRESS> 0.00000 -155.81646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 450 4.90000 -1758.09815 440.54663 -2198.64477 299.18103 DYNA PROP> 18.85818 -1751.59202 456.00462 6.50613 -283.52755 DYNA INTERN> 93.82178 263.66117 0.00000 96.45354 25.38892 DYNA EXTERN> -207.50706 -1179.07208 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1291.39105 0.00000 0.00000 DYNA PRESS> 0.00000 189.01837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 459 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -3.14036355E-14 6.97751098E-14 1.06364177E-15 ANGULAR MOMENTUM : -4.56110538E-10 -3.91251157E-10 9.46486370E-10 KINETIC ENERGY : 1.24141604E-23 WRIDYN: RESTart file was written at step 2500 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 500 5.00000 -1759.88717 435.01681 -2194.90398 295.42566 DYNA PROP> 19.50440 -1754.84207 450.16637 5.04510 1143.74788 DYNA INTERN> 126.47600 253.90121 0.00000 94.53616 22.10832 DYNA EXTERN> -217.93044 -1250.94421 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1223.05103 0.00000 0.00000 DYNA PRESS> 0.00000 -762.49859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 540 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 550 5.10000 -1762.12818 440.25588 -2202.38406 298.98359 DYNA PROP> 18.32423 -1758.17924 455.23086 3.94894 393.86755 DYNA INTERN> 103.37788 255.08744 0.00000 96.08076 28.78428 DYNA EXTERN> -206.58361 -1396.48600 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1082.64482 0.00000 0.00000 DYNA PRESS> 0.00000 -262.57837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- WRIDYN: RESTart file was written at step 2600 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 600 5.20000 -1760.73613 412.36302 -2173.09915 280.04117 DYNA PROP> 19.74087 -1756.92642 428.39946 3.80972 548.70720 DYNA INTERN> 116.99158 258.99912 0.00000 105.52434 25.97526 DYNA EXTERN> -210.56099 -1388.74055 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1081.28790 0.00000 0.00000 DYNA PRESS> 0.00000 -365.80480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 617 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 650 5.30000 -1760.11110 438.27101 -2198.38211 297.63563 DYNA PROP> 18.02006 -1751.04844 453.01152 9.06266 514.30504 DYNA INTERN> 95.96784 260.97612 0.00000 98.49414 30.32424 DYNA EXTERN> -215.45336 -1256.09324 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1212.59785 0.00000 0.00000 DYNA PRESS> 0.00000 -342.87003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- WRIDYN: RESTart file was written at step 2700 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 700 5.40000 -1759.81502 432.71110 -2192.52613 293.85983 DYNA PROP> 18.16391 -1753.26053 447.85449 6.55450 721.76094 DYNA INTERN> 106.51970 260.22489 0.00000 106.20411 25.31840 DYNA EXTERN> -224.10450 -1247.83237 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1218.85636 0.00000 0.00000 DYNA PRESS> 0.00000 -481.17396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 704 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 750 5.50000 -1760.09461 430.32134 -2190.41596 292.23691 DYNA PROP> 19.41675 -1752.46663 446.17028 7.62798 667.59248 DYNA INTERN> 102.87502 272.05772 0.00000 95.53020 31.86450 DYNA EXTERN> -224.16361 -1295.56202 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1173.01775 0.00000 0.00000 DYNA PRESS> 0.00000 -445.06165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 764 WRIDYN: RESTart file was written at step 2800 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 800 5.60000 -1757.93059 440.70944 -2198.64003 299.29161 DYNA PROP> 18.82562 -1754.91785 456.07964 3.01274 22.18191 DYNA INTERN> 99.86566 256.77564 0.00000 91.59246 28.13062 DYNA EXTERN> -206.90561 -1166.96390 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1301.13492 0.00000 0.00000 DYNA PRESS> 0.00000 -14.78794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 833 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 850 5.70000 -1759.32523 440.00674 -2199.33197 298.81439 DYNA PROP> 18.63155 -1756.32462 454.82498 3.00061 527.35637 DYNA INTERN> 104.52878 261.70488 0.00000 100.72698 30.99030 DYNA EXTERN> -225.66223 -1229.02600 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1242.59468 0.00000 0.00000 DYNA PRESS> 0.00000 -351.57091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- WRIDYN: RESTart file was written at step 2900 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 900 5.80000 -1757.19929 438.80531 -2196.00459 297.99848 DYNA PROP> 18.84606 -1750.78416 454.68076 6.41512 -0.27680 DYNA INTERN> 101.98088 257.42893 0.00000 101.86788 28.78539 DYNA EXTERN> -215.62914 -1137.96970 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1332.46884 0.00000 0.00000 DYNA PRESS> 0.00000 0.18454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 914 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 950 5.90000 -1760.84286 441.43913 -2202.28199 299.78714 DYNA PROP> 18.46898 -1758.83203 456.81135 2.01083 99.17936 DYNA INTERN> 91.24107 254.58083 0.00000 99.58729 31.82042 DYNA EXTERN> -208.36643 -1341.05091 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1130.09425 0.00000 0.00000 DYNA PRESS> 0.00000 -66.11957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 965 DYNA> 1000 6.00000 -1759.19946 425.96274 -2185.16220 289.27692 DYNA PROP> 18.98067 -1754.50577 441.61642 4.69369 20.79028 DYNA INTERN> 97.19035 270.49386 0.00000 91.74185 35.36486 DYNA EXTERN> -202.84321 -1209.38930 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1267.72061 0.00000 0.00000 DYNA PRESS> 0.00000 -13.86019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PBEQ: PBnp PBelec GBEnr GSBP SMBP AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 6.00000 -1758.95195 434.91676 -2193.86871 295.35772 AVER PROP> 18.83132 -1753.85282 450.21319 5.09913 438.30240 AVER INTERN> 102.58840 259.88446 0.00000 98.63885 28.91902 AVER EXTERN> -213.57112 -1229.23969 0.00000 0.00000 0.00000 AVER PBEQ> 0.00000 0.00000 -1241.08863 0.00000 0.00000 AVER PRESS> 0.00000 -292.20160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 6.00000 1.86040 10.91002 11.42379 7.40914 FLUC PROP> 0.44410 1.80412 10.52631 0.55826 300.79690 FLUC INTERN> 7.60934 9.93112 0.00000 4.84381 3.29250 FLUC EXTERN> 6.69398 115.99806 0.00000 0.00000 0.00000 FLUC PBEQ> 0.00000 0.00000 113.81766 0.00000 0.00000 FLUC PRESS> 0.00000 200.53127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.21377878E-03 -2.21377878E-03 E AT STEP 0 : -1752.7448 -1752.7448 CORR. COEFFICIENT : -0.35422448 -0.35422448 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 4.73658378E-15 -5.61152209E-15 3.05008836E-15 ANGULAR MOMENTUM : -2.81787693E-10 2.92375414E-10 4.42438760E-10 KINETIC ENERGY : 1.34038760E-25 WRIDYN: RESTart file was written at step 3000 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1000 6.00000 -1759.19946 425.96274 -2185.16220 289.27692 DYNA PROP> 18.98067 -1753.96570 441.61642 5.23376 20.79028 DYNA INTERN> 97.19035 270.49386 0.00000 91.74185 35.36486 DYNA EXTERN> -202.84321 -1209.38930 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1267.72061 0.00000 0.00000 DYNA PRESS> 0.00000 -13.86019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1045 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1050 6.10000 -1759.67720 441.68869 -2201.36589 299.95662 DYNA PROP> 18.41604 -1754.68332 456.37472 4.99388 666.91453 DYNA INTERN> 101.05725 263.62326 0.00000 88.65813 26.81709 DYNA EXTERN> -213.25641 -1148.61214 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1319.65307 0.00000 0.00000 DYNA PRESS> 0.00000 -444.60969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03568 OLD TEMPERATURE - 276.1775 NEW TEMPERATURE - 296.2389 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 6.05432648E-15 1.22022388E-14 -4.15354142E-16 ANGULAR MOMENTUM : -1.22030309E-10 8.69723557E-11 -3.30206387E-10 KINETIC ENERGY : 3.93720624E-25 WRIDYN: RESTart file was written at step 3100 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1100 6.20000 -1727.87396 436.21434 -2164.08829 296.23892 DYNA PROP> 19.55384 -1722.36614 452.73203 5.50782 -362.53700 DYNA INTERN> 100.12653 264.91060 0.00000 99.54870 32.57401 DYNA EXTERN> -192.45418 -1120.64638 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1348.14757 0.00000 0.00000 DYNA PRESS> 0.00000 241.69134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1120 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1150 6.30000 -1728.24725 425.73387 -2153.98112 289.12150 DYNA PROP> 19.57272 -1721.89145 442.22009 6.35580 462.48492 DYNA INTERN> 107.76755 278.34886 0.00000 106.59212 33.57909 DYNA EXTERN> -193.90098 -1124.42309 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1361.94466 0.00000 0.00000 DYNA PRESS> 0.00000 -308.32328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1195 WRIDYN: RESTart file was written at step 3200 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1200 6.40000 -1731.55437 457.26731 -2188.82168 310.53627 DYNA PROP> 19.04353 -1730.29684 473.04038 1.25753 926.66014 DYNA INTERN> 103.76414 275.02836 0.00000 100.13913 28.18028 DYNA EXTERN> -211.28302 -1313.55344 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1171.09713 0.00000 0.00000 DYNA PRESS> 0.00000 -617.77343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1242 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1250 6.50000 -1730.67023 428.88870 -2159.55893 291.26398 DYNA PROP> 19.79809 -1725.69323 445.46054 4.97700 228.24392 DYNA INTERN> 109.44117 276.94800 0.00000 103.78715 33.60039 DYNA EXTERN> -193.73403 -1313.37563 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1176.22598 0.00000 0.00000 DYNA PRESS> 0.00000 -152.16261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1291 WRIDYN: RESTart file was written at step 3300 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1300 6.60000 -1731.11461 462.58388 -2193.69849 314.14683 DYNA PROP> 18.22750 -1728.52420 477.59543 2.59041 1023.36614 DYNA INTERN> 92.16001 261.40367 0.00000 107.97005 39.66590 DYNA EXTERN> -206.18885 -1200.02362 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1288.68566 0.00000 0.00000 DYNA PRESS> 0.00000 -682.24409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1336 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1350 6.70000 -1730.92404 470.14134 -2201.06538 319.27920 DYNA PROP> 19.08515 -1723.66152 485.56631 7.26252 -97.67002 DYNA INTERN> 90.18735 256.77130 0.00000 100.15860 32.34507 DYNA EXTERN> -194.48789 -1232.68445 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1253.35537 0.00000 0.00000 DYNA PRESS> 0.00000 65.11335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1389 WRIDYN: RESTart file was written at step 3400 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1400 6.80000 -1726.93448 449.55312 -2176.48760 305.29746 DYNA PROP> 20.40610 -1718.28745 466.70616 8.64703 1200.05829 DYNA INTERN> 121.10980 257.48609 0.00000 102.72815 31.52375 DYNA EXTERN> -208.49988 -1047.70306 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1433.13246 0.00000 0.00000 DYNA PRESS> 0.00000 -800.03886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1435 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1450 6.90000 -1726.90210 454.30188 -2181.20398 308.52241 DYNA PROP> 19.78631 -1721.25531 470.75337 5.64679 104.37620 DYNA INTERN> 104.21826 249.73157 0.00000 98.76703 32.84534 DYNA EXTERN> -197.65506 -1004.80524 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1464.30589 0.00000 0.00000 DYNA PRESS> 0.00000 -69.58413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1499 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -1.01290014E-14 -2.87672418E-14 1.29194507E-14 ANGULAR MOMENTUM : 6.58253436E-10 1.21303896E-10 6.00766989E-10 KINETIC ENERGY : 2.32571431E-24 WRIDYN: RESTart file was written at step 3500 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1500 7.00000 -1729.89689 468.00637 -2197.90326 317.82931 DYNA PROP> 18.95511 -1724.50958 484.16325 5.38731 518.65089 DYNA INTERN> 105.60433 269.87688 0.00000 91.04861 31.98308 DYNA EXTERN> -207.14949 -1198.29650 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1290.97018 0.00000 0.00000 DYNA PRESS> 0.00000 -345.76726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1550 7.10000 -1730.10709 445.53542 -2175.64251 302.56899 DYNA PROP> 18.62539 -1725.50697 461.28876 4.60012 484.88746 DYNA INTERN> 104.17264 261.33352 0.00000 105.01078 34.50535 DYNA EXTERN> -194.21599 -1200.13491 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1286.31390 0.00000 0.00000 DYNA PRESS> 0.00000 -323.25831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1557 WRIDYN: RESTart file was written at step 3600 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1600 7.20000 -1728.02787 434.20287 -2162.23074 294.87291 DYNA PROP> 19.67593 -1722.74223 450.61480 5.28564 180.90038 DYNA INTERN> 106.99537 278.97224 0.00000 100.02448 32.83008 DYNA EXTERN> -205.65863 -1068.72949 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1406.66479 0.00000 0.00000 DYNA PRESS> 0.00000 -120.60026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1600 UPDECI: Nonbond update at step 1641 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1650 7.30000 -1728.49488 437.75792 -2166.25280 297.28719 DYNA PROP> 19.66343 -1724.70030 454.19432 3.79458 939.06722 DYNA INTERN> 112.21052 263.60583 0.00000 100.05000 32.25930 DYNA EXTERN> -193.96383 -1106.16499 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1374.24964 0.00000 0.00000 DYNA PRESS> 0.00000 -626.04481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1688 WRIDYN: RESTart file was written at step 3700 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1700 7.40000 -1729.78215 452.67038 -2182.45252 307.41443 DYNA PROP> 19.07450 -1725.10450 468.32083 4.67765 696.90408 DYNA INTERN> 102.16679 269.77574 0.00000 95.85193 31.99700 DYNA EXTERN> -203.08481 -1143.19955 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1335.95962 0.00000 0.00000 DYNA PRESS> 0.00000 -464.60272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1738 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1750 7.50000 -1729.30459 443.61677 -2172.92135 301.26601 DYNA PROP> 19.36891 -1724.86452 460.07254 4.44007 655.03066 DYNA INTERN> 109.90037 276.21314 0.00000 99.62776 25.75234 DYNA EXTERN> -195.94403 -1177.17787 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1311.29307 0.00000 0.00000 DYNA PRESS> 0.00000 -436.68711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1779 WRIDYN: RESTart file was written at step 3800 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1800 7.60000 -1728.93508 446.33803 -2175.27311 303.11405 DYNA PROP> 19.03461 -1722.01040 462.59772 6.92468 639.78665 DYNA INTERN> 105.09956 282.30273 0.00000 101.39501 29.14952 DYNA EXTERN> -213.03764 -1174.96049 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1305.22180 0.00000 0.00000 DYNA PRESS> 0.00000 -426.52443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1827 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1850 7.70000 -1728.56285 462.75981 -2191.32266 314.26630 DYNA PROP> 19.58390 -1726.05795 478.65219 2.50491 484.83219 DYNA INTERN> 97.01594 277.57297 0.00000 87.22496 28.26110 DYNA EXTERN> -207.77932 -1144.78568 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1328.83262 0.00000 0.00000 DYNA PRESS> 0.00000 -323.22146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1879 WRIDYN: RESTart file was written at step 3900 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1900 7.80000 -1728.84040 461.57473 -2190.41513 313.46150 DYNA PROP> 18.57714 -1725.59201 477.31675 3.24839 41.05485 DYNA INTERN> 92.62321 266.66379 0.00000 98.02680 28.23751 DYNA EXTERN> -200.04988 -1168.12297 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1307.79360 0.00000 0.00000 DYNA PRESS> 0.00000 -27.36990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1950 7.90000 -1731.36537 443.66121 -2175.02658 301.29619 DYNA PROP> 18.92347 -1724.93654 459.75482 6.42883 697.67445 DYNA INTERN> 112.03040 263.41131 0.00000 96.02349 33.39181 DYNA EXTERN> -208.85666 -1361.80379 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1109.22314 0.00000 0.00000 DYNA PRESS> 0.00000 -465.11630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1961 DYNA> 2000 8.00000 -1730.11865 429.03586 -2159.15451 291.36392 DYNA PROP> 19.58467 -1725.46228 445.74848 4.65637 275.21331 DYNA INTERN> 102.49959 286.94781 0.00000 95.82599 35.36122 DYNA EXTERN> -194.22997 -1336.77420 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1148.78495 0.00000 0.00000 DYNA PRESS> 0.00000 -183.47554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PBEQ: PBnp PBelec GBEnr GSBP SMBP AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 8.00000 -1732.49152 445.70526 -2178.19678 302.68433 AVER PROP> 19.26431 -1727.14568 461.74204 5.34584 456.24463 AVER INTERN> 104.83794 270.01441 0.00000 97.64268 31.04716 AVER EXTERN> -201.14216 -1184.63408 0.00000 0.00000 0.00000 AVER PBEQ> 0.00000 0.00000 -1295.96272 0.00000 0.00000 AVER PRESS> 0.00000 -304.16309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 8.00000 8.95444 12.29670 11.87568 8.35085 FLUC PROP> 0.55398 8.99660 12.03267 0.63421 312.20796 FLUC INTERN> 7.70092 10.69445 0.00000 4.65129 3.37276 FLUC EXTERN> 6.43546 95.29918 0.00000 0.00000 0.00000 FLUC PBEQ> 0.00000 0.00000 93.43428 0.00000 0.00000 FLUC PRESS> 0.00000 208.13864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.54293386E-02 1.54293386E-02 E AT STEP 0 : -1734.8681 -1734.8681 CORR. COEFFICIENT : 0.49508280 0.49508280 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -5.43827771E-15 -8.75942517E-14 -5.27851214E-15 ANGULAR MOMENTUM : -9.38009913E-11 -1.22268816E-09 1.54293819E-09 KINETIC ENERGY : 1.63875852E-23 WRIDYN: RESTart file was written at step 4000 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2000 8.00000 -1730.11865 429.03586 -2159.15451 291.36392 DYNA PROP> 19.58467 -1724.54511 445.74848 5.57353 275.21331 DYNA INTERN> 102.49959 286.94781 0.00000 95.82599 35.36122 DYNA EXTERN> -194.22997 -1336.77420 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1148.78495 0.00000 0.00000 DYNA PRESS> 0.00000 -183.47554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2035 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2050 8.10000 -1729.02874 438.03550 -2167.06425 297.47570 DYNA PROP> 19.98327 -1720.67690 455.59174 8.35185 108.28052 DYNA INTERN> 93.50977 273.26572 0.00000 95.95998 38.39231 DYNA EXTERN> -196.54458 -1282.59412 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1189.05333 0.00000 0.00000 DYNA PRESS> 0.00000 -72.18702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- WRIDYN: RESTart file was written at step 4100 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2100 8.20000 -1728.29548 438.81904 -2167.11453 298.00781 DYNA PROP> 20.35464 -1719.37267 456.27712 8.92281 995.69242 DYNA INTERN> 127.21731 258.54147 0.00000 97.95907 31.10801 DYNA EXTERN> -196.03339 -1187.44380 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1298.46319 0.00000 0.00000 DYNA PRESS> 0.00000 -663.79495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2114 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2150 8.30000 -1727.29004 456.27299 -2183.56303 309.86101 DYNA PROP> 19.64606 -1725.15532 472.45356 2.13472 326.25155 DYNA INTERN> 100.61529 265.61352 0.00000 100.83355 26.74600 DYNA EXTERN> -192.61462 -1004.79980 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1479.95698 0.00000 0.00000 DYNA PRESS> 0.00000 -217.50103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2194 WRIDYN: RESTart file was written at step 4200 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2200 8.40000 -1728.05856 454.14678 -2182.20534 308.41708 DYNA PROP> 19.40176 -1725.33000 469.67910 2.72856 914.80477 DYNA INTERN> 111.36318 263.59942 0.00000 102.28148 26.38124 DYNA EXTERN> -200.85041 -1007.59272 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1477.38753 0.00000 0.00000 DYNA PRESS> 0.00000 -609.86984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2250 8.50000 -1729.19469 473.00839 -2202.20308 321.22625 DYNA PROP> 18.85495 -1721.52998 488.26594 7.66471 -34.27678 DYNA INTERN> 105.41431 247.20338 0.00000 97.04931 29.41169 DYNA EXTERN> -195.32161 -1045.61327 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1440.34689 0.00000 0.00000 DYNA PRESS> 0.00000 22.85119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2276 WRIDYN: RESTart file was written at step 4300 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2300 8.60000 -1729.54355 439.67854 -2169.22209 298.59150 DYNA PROP> 19.69558 -1723.83081 456.51264 5.71274 563.18557 DYNA INTERN> 109.76222 281.35156 0.00000 96.50738 30.36589 DYNA EXTERN> -200.48089 -1166.94377 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1319.78448 0.00000 0.00000 DYNA PRESS> 0.00000 -375.45704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2350 8.70000 -1727.24218 449.36165 -2176.60383 305.16743 DYNA PROP> 19.72679 -1724.35160 465.70077 2.89058 537.27773 DYNA INTERN> 105.47035 275.18066 0.00000 97.20776 27.66861 DYNA EXTERN> -189.28287 -1002.05717 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1490.79117 0.00000 0.00000 DYNA PRESS> 0.00000 -358.18515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2359 WRIDYN: RESTart file was written at step 4400 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2400 8.80000 -1727.31022 461.44264 -2188.75285 313.37179 DYNA PROP> 19.38894 -1718.91275 477.14696 8.39747 411.35798 DYNA INTERN> 116.56118 275.12311 0.00000 83.46951 24.86674 DYNA EXTERN> -198.65868 -979.62683 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1510.48788 0.00000 0.00000 DYNA PRESS> 0.00000 -274.23866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2436 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2450 8.90000 -1730.86635 442.19883 -2173.06518 300.30307 DYNA PROP> 19.25646 -1723.41233 459.14197 7.45402 794.20479 DYNA INTERN> 100.57707 282.45097 0.00000 92.04235 31.09115 DYNA EXTERN> -194.69496 -1294.16757 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1190.36418 0.00000 0.00000 DYNA PRESS> 0.00000 -529.46986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 3.57055536E-14 7.00913612E-14 -4.50686125E-15 ANGULAR MOMENTUM : 1.74361286E-09 5.12200658E-10 4.30996525E-10 KINETIC ENERGY : 1.31606181E-23 WRIDYN: RESTart file was written at step 4500 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2500 9.00000 -1730.14320 448.91798 -2179.06119 304.86613 DYNA PROP> 20.16478 -1724.53959 465.69255 5.60362 553.07828 DYNA INTERN> 108.82816 266.11336 0.00000 93.88265 30.27347 DYNA EXTERN> -189.40238 -1247.85651 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1240.89994 0.00000 0.00000 DYNA PRESS> 0.00000 -368.71885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2507 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2550 9.10000 -1730.77629 433.77425 -2164.55054 294.58183 DYNA PROP> 19.51030 -1729.12518 450.08856 1.65111 384.05891 DYNA INTERN> 108.62039 280.79134 0.00000 94.40827 28.03195 DYNA EXTERN> -207.28289 -1275.00644 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1194.11316 0.00000 0.00000 DYNA PRESS> 0.00000 -256.03927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2569 WRIDYN: RESTart file was written at step 4600 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2600 9.20000 -1728.70301 442.91647 -2171.61948 300.79043 DYNA PROP> 18.45039 -1727.38214 458.83380 1.32087 836.27808 DYNA INTERN> 108.19276 269.32442 0.00000 100.73250 27.91983 DYNA EXTERN> -191.81487 -1106.17972 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1379.79439 0.00000 0.00000 DYNA PRESS> 0.00000 -557.51872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2618 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2650 9.30000 -1730.16270 452.17360 -2182.33630 307.07707 DYNA PROP> 18.52742 -1725.31759 467.47512 4.84511 317.77714 DYNA INTERN> 97.94104 257.12690 0.00000 100.64504 30.06713 DYNA EXTERN> -187.60036 -1162.51961 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1317.99643 0.00000 0.00000 DYNA PRESS> 0.00000 -211.85142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- WRIDYN: RESTart file was written at step 4700 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2700 9.40000 -1730.87724 467.14092 -2198.01816 317.24157 DYNA PROP> 18.17770 -1723.73801 482.03201 7.13923 266.32241 DYNA INTERN> 96.56267 265.61150 0.00000 97.76440 31.12450 DYNA EXTERN> -195.01431 -1186.81507 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1307.25185 0.00000 0.00000 DYNA PRESS> 0.00000 -177.54828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2704 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2750 9.50000 -1730.23692 429.26932 -2159.50623 291.52246 DYNA PROP> 20.18596 -1723.98670 446.73461 6.25022 480.26973 DYNA INTERN> 113.24639 267.30579 0.00000 105.90153 31.64288 DYNA EXTERN> -180.56102 -1302.41101 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1194.63079 0.00000 0.00000 DYNA PRESS> 0.00000 -320.17982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2787 WRIDYN: RESTart file was written at step 4800 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2800 9.60000 -1731.30015 460.57522 -2191.87537 312.78272 DYNA PROP> 19.25135 -1727.21350 476.88496 4.08665 379.41434 DYNA INTERN> 97.94469 267.29110 0.00000 101.02929 29.25215 DYNA EXTERN> -194.96103 -1297.93012 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1194.50145 0.00000 0.00000 DYNA PRESS> 0.00000 -252.94290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2850 9.70000 -1729.02742 434.66705 -2163.69447 295.18814 DYNA PROP> 20.20603 -1727.18853 451.23078 1.83889 856.06972 DYNA INTERN> 131.00354 267.27325 0.00000 97.83622 26.54047 DYNA EXTERN> -202.78683 -1089.52723 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1394.03390 0.00000 0.00000 DYNA PRESS> 0.00000 -570.71314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2860 WRIDYN: RESTart file was written at step 4900 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2900 9.80000 -1729.51424 448.34342 -2177.85766 304.47594 DYNA PROP> 19.21946 -1724.99198 463.99760 4.52225 140.26269 DYNA INTERN> 93.60232 268.09849 0.00000 99.33768 32.07968 DYNA EXTERN> -194.23205 -1080.37677 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1396.36702 0.00000 0.00000 DYNA PRESS> 0.00000 -93.50846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2945 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2950 9.90000 -1731.22665 456.59706 -2187.82371 310.08109 DYNA PROP> 18.58773 -1726.66409 471.46405 4.56256 -44.37043 DYNA INTERN> 97.66061 261.37868 0.00000 96.23178 34.83974 DYNA EXTERN> -186.51644 -1145.18016 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1346.23792 0.00000 0.00000 DYNA PRESS> 0.00000 29.58029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA> 3000 10.00000 -1729.94243 452.43082 -2182.37325 307.25175 DYNA PROP> 19.00071 -1724.59674 468.21522 5.34569 123.38060 DYNA INTERN> 99.89299 272.80615 0.00000 106.61342 31.18293 DYNA EXTERN> -201.44793 -1139.77804 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1351.64277 0.00000 0.00000 DYNA PRESS> 0.00000 -82.25373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PBEQ: PBnp PBelec GBEnr GSBP SMBP AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 10.00000 -1729.43951 448.39497 -2177.83448 304.51095 AVER PROP> 19.37578 -1724.04328 464.58005 5.39624 448.84149 AVER INTERN> 105.48837 271.34801 0.00000 96.98555 29.24831 AVER EXTERN> -194.97093 -1154.39835 0.00000 0.00000 0.00000 AVER PBEQ> 0.00000 0.00000 -1331.53544 0.00000 0.00000 AVER PRESS> 0.00000 -299.22766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 10.00000 1.63045 11.31603 11.80422 7.68487 FLUC PROP> 0.54989 1.53531 10.88003 0.70016 275.53480 FLUC INTERN> 7.93895 10.31302 0.00000 4.44176 3.38499 FLUC EXTERN> 7.01069 106.10505 0.00000 0.00000 0.00000 FLUC PBEQ> 0.00000 0.00000 106.81917 0.00000 0.00000 FLUC PRESS> 0.00000 183.68987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.36601253E-03 -2.36601253E-03 E AT STEP 0 : -1722.8591 -1722.8591 CORR. COEFFICIENT : -0.44486600 -0.44486600 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 5.94586749E-15 -1.90368834E-14 2.77609324E-14 ANGULAR MOMENTUM : -1.09260761E-09 -1.11677912E-09 9.35105969E-10 KINETIC ENERGY : 2.47699909E-24 WRIDYN: RESTart file was written at step 5000 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3000 10.00000 -1729.94243 452.43082 -2182.37325 307.25175 DYNA PROP> 19.00071 -1724.67917 468.21522 5.26326 123.38060 DYNA INTERN> 99.89299 272.80615 0.00000 106.61342 31.18293 DYNA EXTERN> -201.44793 -1139.77804 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1351.64277 0.00000 0.00000 DYNA PRESS> 0.00000 -82.25373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3015 VELOCITIES HAVE BEEN SCALED - 0.96582 OLD TEMPERATURE - 307.7282 NEW TEMPERATURE - 287.0491 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -9.61897970E-15 -1.00683042E-14 5.36927650E-15 ANGULAR MOMENTUM : -2.52784358E-11 -3.84909418E-10 3.27941476E-10 KINETIC ENERGY : 4.72164197E-25 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3050 10.10000 -1759.38081 422.68226 -2182.06307 287.04911 DYNA PROP> 18.85704 -1754.14151 438.41004 5.23930 150.94661 DYNA INTERN> 107.66547 277.16530 0.00000 98.63651 27.05556 DYNA EXTERN> -194.63229 -1071.48954 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1426.46407 0.00000 0.00000 DYNA PRESS> 0.00000 -100.63108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3079 WRIDYN: RESTart file was written at step 5100 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3100 10.20000 -1760.72326 427.72987 -2188.45312 290.47700 DYNA PROP> 18.57530 -1756.43610 442.64243 4.28716 631.74253 DYNA INTERN> 98.02234 269.90092 0.00000 108.80889 27.16458 DYNA EXTERN> -201.06615 -1148.03355 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1343.25015 0.00000 0.00000 DYNA PRESS> 0.00000 -421.16169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3150 10.30000 -1760.89532 429.04872 -2189.94404 291.37266 DYNA PROP> 18.52630 -1757.98550 444.32117 2.90982 345.13075 DYNA INTERN> 99.86986 274.75136 0.00000 104.23386 32.24615 DYNA EXTERN> -197.85395 -1146.79914 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1356.39218 0.00000 0.00000 DYNA PRESS> 0.00000 -230.08717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3163 WRIDYN: RESTart file was written at step 5200 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3200 10.40000 -1759.84787 428.32747 -2188.17534 290.88285 DYNA PROP> 18.53768 -1754.16164 443.92060 5.68623 166.39869 DYNA INTERN> 100.03007 266.33961 0.00000 94.21046 29.83140 DYNA EXTERN> -188.20275 -1142.67243 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1347.71170 0.00000 0.00000 DYNA PRESS> 0.00000 -110.93246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3219 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3250 10.50000 -1759.95466 432.61899 -2192.57365 293.79727 DYNA PROP> 18.37805 -1756.12544 447.75409 3.82922 597.79850 DYNA INTERN> 106.71838 255.35157 0.00000 102.83807 31.75287 DYNA EXTERN> -197.10672 -1125.92146 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1366.20636 0.00000 0.00000 DYNA PRESS> 0.00000 -398.53233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3267 WRIDYN: RESTart file was written at step 5300 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3300 10.60000 -1760.25600 419.25038 -2179.50638 284.71847 DYNA PROP> 18.54306 -1753.94471 434.42405 6.31129 246.75470 DYNA INTERN> 99.66197 259.30008 0.00000 105.05396 28.77997 DYNA EXTERN> -191.32724 -1158.03391 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1322.94121 0.00000 0.00000 DYNA PRESS> 0.00000 -164.50313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3347 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3350 10.70000 -1763.57993 451.78338 -2215.36330 306.81206 DYNA PROP> 18.22452 -1758.82595 465.81936 4.75397 404.30976 DYNA INTERN> 93.71451 258.72679 0.00000 91.74589 29.34601 DYNA EXTERN> -207.50382 -1281.19307 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1200.19963 0.00000 0.00000 DYNA PRESS> 0.00000 -269.53984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- WRIDYN: RESTart file was written at step 5400 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3400 10.80000 -1762.54406 443.32966 -2205.87371 301.07103 DYNA PROP> 18.50822 -1755.26459 458.05294 7.27947 176.88857 DYNA INTERN> 101.55848 254.64913 0.00000 95.89022 30.99191 DYNA EXTERN> -191.05733 -1268.11158 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1229.79454 0.00000 0.00000 DYNA PRESS> 0.00000 -117.92571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3405 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3450 10.90000 -1761.94071 424.33290 -2186.27362 288.17008 DYNA PROP> 18.76533 -1754.59728 439.64356 7.34344 464.66138 DYNA INTERN> 95.11659 288.28173 0.00000 99.86802 34.51258 DYNA EXTERN> -203.76581 -1232.74663 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1267.54010 0.00000 0.00000 DYNA PRESS> 0.00000 -309.77425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3490 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -1.05905806E-14 1.29375577E-14 -2.96669054E-14 ANGULAR MOMENTUM : -1.27984457E-09 -9.46635637E-10 1.42624206E-09 KINETIC ENERGY : 2.45842929E-24 WRIDYN: RESTart file was written at step 5500 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3500 11.00000 -1760.46430 418.87405 -2179.33834 284.46290 DYNA PROP> 18.73830 -1755.27961 434.43194 5.18469 895.17763 DYNA INTERN> 104.19182 276.60393 0.00000 96.07461 28.77737 DYNA EXTERN> -201.55505 -1143.79092 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1339.64009 0.00000 0.00000 DYNA PRESS> 0.00000 -596.78509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3550 11.10000 -1757.91560 423.74975 -2181.66535 287.77405 DYNA PROP> 18.30803 -1752.78499 438.68340 5.13061 717.52845 DYNA INTERN> 106.62830 258.17180 0.00000 101.77931 30.15599 DYNA EXTERN> -189.05890 -954.16826 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1535.17358 0.00000 0.00000 DYNA PRESS> 0.00000 -478.35230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3558 WRIDYN: RESTart file was written at step 5600 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3600 11.20000 -1759.49222 442.34541 -2201.83763 300.40261 DYNA PROP> 18.40203 -1754.74163 456.97668 4.75059 -82.00354 DYNA INTERN> 92.65133 265.18529 0.00000 97.09629 26.78368 DYNA EXTERN> -194.91315 -1029.69280 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1458.94826 0.00000 0.00000 DYNA PRESS> 0.00000 54.66902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3618 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3650 11.30000 -1762.36277 427.67336 -2190.03613 290.43863 DYNA PROP> 18.93893 -1759.43611 443.17473 2.92666 507.33722 DYNA INTERN> 106.21238 258.39974 0.00000 105.05285 28.23404 DYNA EXTERN> -191.01416 -1290.42229 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1206.49868 0.00000 0.00000 DYNA PRESS> 0.00000 -338.22481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3696 WRIDYN: RESTart file was written at step 5700 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3700 11.40000 -1759.11733 421.42610 -2180.54343 286.19603 DYNA PROP> 19.23009 -1752.55899 437.49077 6.55834 279.10143 DYNA INTERN> 105.68690 261.19647 0.00000 101.95709 32.51278 DYNA EXTERN> -189.80424 -1089.01739 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1403.07504 0.00000 0.00000 DYNA PRESS> 0.00000 -186.06762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3750 11.50000 -1761.62278 413.79512 -2175.41790 281.01373 DYNA PROP> 18.29720 -1757.56522 429.62401 4.05756 223.55856 DYNA INTERN> 85.46439 279.99962 0.00000 97.78433 30.16664 DYNA EXTERN> -183.43337 -1265.86316 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1219.53634 0.00000 0.00000 DYNA PRESS> 0.00000 -149.03904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3778 VELOCITIES HAVE BEEN SCALED - 1.03821 OLD TEMPERATURE - 300.4099 NEW TEMPERATURE - 323.8070 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 1.34793683E-14 -1.40677753E-14 -1.97897334E-14 ANGULAR MOMENTUM : -1.28680351E-09 -1.67737549E-09 3.46515804E-11 KINETIC ENERGY : 1.63496418E-24 WRIDYN: RESTart file was written at step 5800 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3800 11.60000 -1730.37508 476.80859 -2207.18368 323.80701 DYNA PROP> 17.79933 -1725.66513 490.94161 4.70996 666.83249 DYNA INTERN> 99.27719 249.99636 0.00000 96.38340 28.41564 DYNA EXTERN> -191.88566 -1332.46041 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1156.91019 0.00000 0.00000 DYNA PRESS> 0.00000 -444.55499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3850 11.70000 -1728.64035 440.78475 -2169.42511 299.34275 DYNA PROP> 18.57238 -1724.22126 456.93254 4.41909 777.78152 DYNA INTERN> 96.98275 275.52946 0.00000 102.27523 38.11539 DYNA EXTERN> -194.99827 -1301.51699 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1185.81269 0.00000 0.00000 DYNA PRESS> 0.00000 -518.52101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3864 WRIDYN: RESTart file was written at step 5900 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3900 11.80000 -1726.22372 443.03976 -2169.26348 300.87415 DYNA PROP> 18.88464 -1717.07136 458.65310 9.15236 -187.14286 DYNA INTERN> 104.60281 270.36882 0.00000 93.79965 27.52113 DYNA EXTERN> -177.04249 -1059.12257 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1429.39083 0.00000 0.00000 DYNA PRESS> 0.00000 124.76191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3949 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3950 11.90000 -1725.83599 446.23643 -2172.07242 303.04505 DYNA PROP> 18.89004 -1719.69075 462.02480 6.14524 616.83873 DYNA INTERN> 104.56930 276.64440 0.00000 98.82130 26.48979 DYNA EXTERN> -193.97702 -1076.07308 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1408.54710 0.00000 0.00000 DYNA PRESS> 0.00000 -411.22582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA> 4000 12.00000 -1726.86905 463.28429 -2190.15333 314.62248 DYNA PROP> 19.20617 -1721.41345 478.92303 5.45559 -85.75526 DYNA INTERN> 98.67821 261.95042 0.00000 95.90570 28.97037 DYNA EXTERN> -182.83762 -1149.08604 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1343.73437 0.00000 0.00000 DYNA PRESS> 0.00000 57.17017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PBEQ: PBnp PBelec GBEnr GSBP SMBP AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 12.00000 -1752.45015 437.68364 -2190.13379 297.23674 AVER PROP> 18.63206 -1747.35837 452.96022 5.09178 448.34571 AVER INTERN> 101.63501 263.63771 0.00000 99.08822 29.92196 AVER EXTERN> -193.02324 -1150.77311 0.00000 0.00000 0.00000 AVER PBEQ> 0.00000 0.00000 -1340.62033 0.00000 0.00000 AVER PRESS> 0.00000 -298.89714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 12.00000 14.43914 13.68903 13.35650 9.29640 FLUC PROP> 0.52504 14.53511 13.57922 0.60509 297.87902 FLUC INTERN> 7.30909 10.65072 0.00000 3.86076 3.34173 FLUC EXTERN> 7.31041 99.90891 0.00000 0.00000 0.00000 FLUC PBEQ> 0.00000 0.00000 98.23847 0.00000 0.00000 FLUC PRESS> 0.00000 198.58602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.24890048E-02 2.24890048E-02 E AT STEP 0 : -1758.6141 -1758.6141 CORR. COEFFICIENT : 0.44664368 0.44664368 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -6.40683130E-15 -5.67422249E-15 3.90297876E-14 ANGULAR MOMENTUM : 1.96951038E-09 8.35512121E-10 -5.87424228E-10 KINETIC ENERGY : 3.38463899E-24 WRIDYN: RESTart file was written at step 6000 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4000 12.00000 -1726.86905 463.28429 -2190.15333 314.62248 DYNA PROP> 19.20617 -1721.65432 478.92303 5.21473 -85.75526 DYNA INTERN> 98.67821 261.95042 0.00000 95.90570 28.97037 DYNA EXTERN> -182.83762 -1149.08604 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1343.73437 0.00000 0.00000 DYNA PRESS> 0.00000 57.17017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4010 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4050 12.10000 -1727.09987 450.45257 -2177.55243 305.90829 DYNA PROP> 18.69672 -1721.81469 466.27509 5.28517 588.63867 DYNA INTERN> 105.63014 260.26955 0.00000 100.14749 23.51017 DYNA EXTERN> -191.75751 -1159.54485 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1315.80743 0.00000 0.00000 DYNA PRESS> 0.00000 -392.42578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4056 WRIDYN: RESTart file was written at step 6100 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4100 12.20000 -1727.35495 446.62212 -2173.97707 303.30698 DYNA PROP> 18.60662 -1722.54862 461.88220 4.80632 496.92207 DYNA INTERN> 105.11521 251.37515 0.00000 107.15263 38.38596 DYNA EXTERN> -186.26749 -1181.51966 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1308.21885 0.00000 0.00000 DYNA PRESS> 0.00000 -331.28138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4138 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4150 12.30000 -1727.40481 460.95226 -2188.35708 313.03877 DYNA PROP> 18.82762 -1721.82855 476.35060 5.57626 73.27708 DYNA INTERN> 96.15732 261.60867 0.00000 101.74809 28.48607 DYNA EXTERN> -181.08626 -1180.63590 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1314.63507 0.00000 0.00000 DYNA PRESS> 0.00000 -48.85138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4191 WRIDYN: RESTart file was written at step 6200 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4200 12.40000 -1726.01468 440.24766 -2166.26234 298.97800 DYNA PROP> 19.45741 -1714.97892 456.39907 11.03576 1027.93794 DYNA INTERN> 110.66933 263.47312 0.00000 106.11554 34.95145 DYNA EXTERN> -188.04905 -1157.27057 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1336.15216 0.00000 0.00000 DYNA PRESS> 0.00000 -685.29196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4250 12.50000 -1726.32549 438.38552 -2164.71102 297.71340 DYNA PROP> 19.35182 -1722.43943 454.51169 3.88606 458.89455 DYNA INTERN> 113.93501 276.87836 0.00000 100.32578 31.93436 DYNA EXTERN> -188.00380 -1205.02621 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1294.75452 0.00000 0.00000 DYNA PRESS> 0.00000 -305.92970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4262 WRIDYN: RESTart file was written at step 6300 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4300 12.60000 -1726.40501 465.97711 -2192.38212 316.45121 DYNA PROP> 18.82259 -1718.13110 481.03777 8.27391 622.33693 DYNA INTERN> 110.75702 245.16925 0.00000 102.04868 32.28193 DYNA EXTERN> -183.50822 -1132.48975 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1366.64102 0.00000 0.00000 DYNA PRESS> 0.00000 -414.89129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4340 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4350 12.70000 -1727.60848 449.95993 -2177.56841 305.57374 DYNA PROP> 18.33099 -1722.74529 464.95613 4.86318 99.85876 DYNA INTERN> 99.16607 267.41508 0.00000 103.86410 32.14371 DYNA EXTERN> -174.38290 -1185.03655 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1320.73792 0.00000 0.00000 DYNA PRESS> 0.00000 -66.57251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- WRIDYN: RESTart file was written at step 6400 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4400 12.80000 -1725.07566 445.68469 -2170.76034 302.67036 DYNA PROP> 18.43523 -1714.38513 460.42152 10.69053 270.97794 DYNA INTERN> 102.91117 256.64526 0.00000 109.82068 32.30978 DYNA EXTERN> -178.41519 -970.80934 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1523.22269 0.00000 0.00000 DYNA PRESS> 0.00000 -180.65196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4418 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4450 12.90000 -1725.66141 447.00646 -2172.66787 303.56800 DYNA PROP> 18.83466 -1718.09581 462.58892 7.56560 419.20822 DYNA INTERN> 105.96624 268.49931 0.00000 97.49671 28.01480 DYNA EXTERN> -177.26439 -1039.79725 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1455.58330 0.00000 0.00000 DYNA PRESS> 0.00000 -279.47215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4495 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 1.10951034E-14 -3.59098241E-14 -1.95715814E-14 ANGULAR MOMENTUM : 9.37895068E-10 -1.44920565E-09 -1.03561340E-09 KINETIC ENERGY : 3.80670957E-24 WRIDYN: RESTart file was written at step 6500 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4500 13.00000 -1723.27731 440.14236 -2163.41967 298.90649 DYNA PROP> 19.23084 -1717.79341 456.57863 5.48390 598.09124 DYNA INTERN> 103.55892 275.88250 0.00000 101.16406 26.20512 DYNA EXTERN> -182.57511 -940.06573 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1547.58943 0.00000 0.00000 DYNA PRESS> 0.00000 -398.72749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4550 13.10000 -1726.18374 427.70387 -2153.88762 290.45935 DYNA PROP> 18.33117 -1726.64622 443.57969 -0.46248 368.69908 DYNA INTERN> 95.57884 294.35010 0.00000 101.53060 34.52250 DYNA EXTERN> -194.55891 -1118.85262 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1366.45812 0.00000 0.00000 DYNA PRESS> 0.00000 -245.79939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4563 WRIDYN: RESTart file was written at step 6600 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4600 13.20000 -1726.98424 461.01221 -2187.99645 313.07949 DYNA PROP> 17.87620 -1719.04337 475.46809 7.94087 800.03566 DYNA INTERN> 101.85380 253.67977 0.00000 100.57518 29.60189 DYNA EXTERN> -188.73591 -1131.15067 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1353.82053 0.00000 0.00000 DYNA PRESS> 0.00000 -533.35711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4644 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4650 13.30000 -1725.79036 453.04348 -2178.83384 307.66781 DYNA PROP> 18.64302 -1721.43119 469.86110 4.35916 195.42330 DYNA INTERN> 94.00427 262.30345 0.00000 97.96356 34.16933 DYNA EXTERN> -185.05789 -1216.64687 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1265.56969 0.00000 0.00000 DYNA PRESS> 0.00000 -130.28220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- WRIDYN: RESTart file was written at step 6700 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4700 13.40000 -1725.76307 442.76110 -2168.52417 300.68491 DYNA PROP> 19.81684 -1721.41656 459.07638 4.34651 463.07005 DYNA INTERN> 111.70463 258.60701 0.00000 100.62579 36.91364 DYNA EXTERN> -184.20269 -1229.15982 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1263.01273 0.00000 0.00000 DYNA PRESS> 0.00000 -308.71337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4714 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4750 13.50000 -1727.25455 439.23588 -2166.49043 298.29089 DYNA PROP> 18.39055 -1724.04522 454.87799 3.20933 186.71387 DYNA INTERN> 94.42358 271.06412 0.00000 100.38843 34.92572 DYNA EXTERN> -195.75253 -1247.81286 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1223.72688 0.00000 0.00000 DYNA PRESS> 0.00000 -124.47591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4781 WRIDYN: RESTart file was written at step 6800 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4800 13.60000 -1728.47006 456.28729 -2184.75735 309.87073 DYNA PROP> 17.93472 -1723.89047 471.21316 4.57959 988.05823 DYNA INTERN> 104.56655 266.03150 0.00000 99.08743 31.81034 DYNA EXTERN> -194.49532 -1299.22427 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1192.53358 0.00000 0.00000 DYNA PRESS> 0.00000 -658.70549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4824 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4850 13.70000 -1727.51139 456.34919 -2183.86058 309.91277 DYNA PROP> 18.47255 -1717.50691 471.63521 10.00448 542.62280 DYNA INTERN> 87.71412 276.18040 0.00000 97.37758 32.17279 DYNA EXTERN> -196.95956 -1238.12381 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1242.22209 0.00000 0.00000 DYNA PRESS> 0.00000 -361.74854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- WRIDYN: RESTart file was written at step 6900 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4900 13.80000 -1729.25540 444.60978 -2173.86518 301.94037 DYNA PROP> 18.68836 -1718.82900 460.09799 10.42640 495.03819 DYNA INTERN> 106.76030 269.41686 0.00000 101.15120 29.23612 DYNA EXTERN> -182.02670 -1358.34656 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1140.05640 0.00000 0.00000 DYNA PRESS> 0.00000 -330.02546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4901 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4950 13.90000 -1727.33947 428.50021 -2155.83967 291.00015 DYNA PROP> 19.48642 -1723.71444 445.30147 3.62502 401.55766 DYNA INTERN> 108.45362 274.10777 0.00000 102.95509 34.22343 DYNA EXTERN> -180.19574 -1321.25466 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1174.12917 0.00000 0.00000 DYNA PRESS> 0.00000 -267.70510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4954 5 COORDINATE SETS STARTING FROM STEP NO 3000 FOR EVERY 1000 STEPS WRITTEN ON UNIT 32 VCLOSE: Closing unit 32 with status "KEEP" DYNA> 5000 14.00000 -1728.78477 455.47338 -2184.25815 309.31799 DYNA PROP> 18.63518 -1722.81910 470.47377 5.96567 436.81172 DYNA INTERN> 94.62715 260.17508 0.00000 102.09886 36.32880 DYNA EXTERN> -185.43058 -1284.52602 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1207.53144 0.00000 0.00000 DYNA PRESS> 0.00000 -291.20781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PBEQ: PBnp PBelec GBEnr GSBP SMBP AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 14.00000 -1726.67281 448.59755 -2175.27036 304.64852 AVER PROP> 18.75025 -1721.43069 464.32504 5.24212 467.46707 AVER INTERN> 102.12678 266.85511 0.00000 101.67072 31.76463 AVER EXTERN> -186.19646 -1179.58682 0.00000 0.00000 0.00000 AVER PBEQ> 0.00000 0.00000 -1311.90431 0.00000 0.00000 AVER PRESS> 0.00000 -311.64471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 14.00000 1.65251 11.54052 12.29723 7.83732 FLUC PROP> 0.54501 1.52017 11.09853 0.69332 260.12470 FLUC INTERN> 7.31206 10.34389 0.00000 3.78562 3.60742 FLUC EXTERN> 6.94870 128.34472 0.00000 0.00000 0.00000 FLUC PBEQ> 0.00000 0.00000 128.30225 0.00000 0.00000 FLUC PRESS> 0.00000 173.41647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.47759199E-03 -2.47759199E-03 E AT STEP 0 : -1720.1907 -1720.1907 CORR. COEFFICIENT : -0.47048541 -0.47048541 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -6.72513827E-16 -7.81826455E-15 -2.51783018E-14 ANGULAR MOMENTUM : 1.90805650E-09 -9.39923530E-11 -1.53667741E-09 KINETIC ENERGY : 1.47447410E-24 WRIDYN: RESTart file was written at step 7000 VCLOSE: Closing unit 31 with status "KEEP" DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 1.27783650E-17 -1.06835510E-17 1.27259946E-17 ANGULAR MOMENTUM : -1.46765292E-12 4.01249020E-13 4.09132737E-12 KINETIC ENERGY : 9.31452933E-31 CHARMM> CHARMM> CHARMM> IOFO exte MISCOM> Expanded I/O format is used. CHARMM> CHARMM> OPEN WRIT UNIT 41 CARD NAME "1YRF_eq.crd" VOPEN> Attempting to open::1YRF_eq.crd:: OPNLGU> Unit 41 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\1YRF_eq.crd CHARMM> WRIT COOR UNIT 41 CARD RDTITL> CLOSE UNIT 41 VCLOSE: Closing unit 41 with status "KEEP" CHARMM> CLOSE UNIT 41 CHARMM> CHARMM> STOP VCLOSE: Closing unit 6 with status "KEEP" VCLOSE: Closing unit 33 with status "KEEP" VCLOSE: Closing unit 35 with status "KEEP" VCLOSE: Closing unit 99 with status "KEEP" $$$$$$ New timer profile Local node$$$$$ First List 0.00 Other: 0.00 Shake time 0.07 Other: 0.00 Comm coords 0.01 Other: 0.00 Comm variables 0.00 Other: 0.00 Save shake coords 0.12 Other: 0.00 Heuristic check 0.01 Other: 0.00 Temp and virial calc 0.03 Other: 0.00 dynamc 0.20 Other: 0.04 Dynamics total 0.49 Other: 0.28 NBONDS 0.08 Other: 0.00 List time 0.09 Other: 0.01 Electrostatic & VDW 7.20 Other: 0.00 Gen Born time 24.01 Other: 0.00 Nonbond force 31.25 Other: 0.04 Bond energy 0.03 Other: 0.00 Angle energy 0.22 Other: 0.00 Dihedral energy 0.51 Other: 0.00 Restraints energy 0.01 Other: 0.00 INTRNL energy 0.79 Other: 0.03 Comm energy 0.01 Other: 0.00 Comm force 0.01 Other: 0.00 Energy time 32.13 Other: 0.07 Total time 33.16 Other: 0.37 $$$$$$ Average profile $$$$$ First List 0.00 Other: 0.00 Shake time 0.07 Other: 0.00 Comm coords 0.01 Other: 0.00 Comm variables 0.00 Other: 0.00 Save shake coords 0.12 Other: 0.00 Heuristic check 0.01 Other: 0.00 Temp and virial calc 0.03 Other: 0.00 dynamc 0.20 Other: 0.04 Dynamics total 0.49 Other: 0.28 NBONDS 0.08 Other: 0.00 List time 0.09 Other: 0.01 Electrostatic & VDW 7.20 Other: 0.00 Gen Born time 24.01 Other: 0.00 Nonbond force 31.25 Other: 0.04 Bond energy 0.03 Other: 0.00 Angle energy 0.22 Other: 0.00 Dihedral energy 0.51 Other: 0.00 Restraints energy 0.01 Other: 0.00 INTRNL energy 0.79 Other: 0.03 Comm energy 0.01 Other: 0.00 Comm force 0.01 Other: 0.00 Energy time 32.13 Other: 0.07 Total time 33.16 Other: 0.37 NORMAL TERMINATION BY NORMAL STOP MOST SEVERE WARNING WAS AT LEVEL 1 $$$$$ JOB ACCOUNTING INFORMATION $$$$$ ELAPSED TIME: 33.24 SECONDS CPU TIME: 32.72 SECONDS CHARMM> banner 1 Chemistry at HARvard Macromolecular Mechanics (CHARMm) - Version 42.2 Copyright(c) 1984-2014 President and Fellows of Harvard College All Rights Reserved Current operating system: Microsoft Windows [Version 10.0.22000.856] Created on 9/15/22 at 10:53:16 by user: ABDUSEMIABDU Maximum number of ATOMS: 60000, and RESidues: 20000 CHARMM> UPPER CHARMM> BOMBLEVEL -2 CHARMM> WRNLEV 0 CHARMM> PRNLEV 5 CHARMM> CHARMM> CHARMM> CHARMM> stream "ModelBuild.stream" VOPEN> Attempting to open::ModelBuild.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\ModelBuild.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> OPEN READ UNIT 21 CARD NAME "forcefield.rtf" VOPEN> Attempting to open::forcefield.rtf:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\forcefield.rtf CHARMM> READ RTF UNIT 21 CARD MAINIO> Residue topology file being read from unit 21. TITLE> * ... TITLE> * TOPOLOGY FILE FOR CHARMM VERSION 22 (ALL HYDROGENS) TITLE> * ... TITLE> * ... TITLE> * COPYRIGHT (C) 1986, 1987, 1988, 1989, 1990, 1991, 1992 TITLE> * ACCELRYS INC. TITLE> * CONFIDENTIAL AND PROPRIETARY: ALL RIGHTS RESERVED TITLE> * ... TITLE> * THIS FILE INCORPORATES AMINOH.RTF, AMINO2H.RTF, TITLE> * AND PATCHAH.RTF. IT INCLUDES: TITLE> * 1) FROM AMINOH.RTF- TOPOLOGY DEFINITIONS FOR THE TWENTY NATURALLY TITLE> * OCCURRING AMINO ACIDS AND WATER. TITLE> * 2) FROM AMINO2H.RTF- "abnormal" AMINO ACIDS AS WELL AS OTHER TITLE> * AMINO ACID-LIKE STRUCTURES. TITLE> * 3) FROM PATCHAH.RTF- PATCH RESIDUES FOR THE C AND N TERMINAL ENDS TITLE> * OF POLYPEPTIDE CHAINS. TITLE> * ... TITLE> * HYDROGENS ARE SPECIFIED FOR ALL ATOMS, NEW CHARGES FOR NONPOLAR C AND H'S. TITLE> * ... TITLE> * LATEST MODIFICATION: $DATE: 2009/10/28 21:45:43 $ TITLE> * ... TITLE> * RESI NO3 -1.0 PRES 5TER 0.00 PRES 5PHO -0.54 PRES PYR 0.00 PRES CTER -0.90 CHARMM> CLOSE UNIT 21 VCLOSE: Closing unit 21 with status "KEEP" CHARMM> CHARMM> OPEN READ UNIT 21 CARD NAME "molecule_missing.rtf" VOPEN> Attempting to open::molecule_missing.rtf:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\molecule_missing.rtf CHARMM> READ RTF UNIT 21 CARD APPEND MAINIO> Residue topology file being read from unit 21. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> CLOSE UNIT 21 VCLOSE: Closing unit 21 with status "KEEP" CHARMM> CHARMM> stream "readcustomrtf.stream" VOPEN> Attempting to open::readcustomrtf.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\readcustomrtf.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read card name molecule_specific.rtf VOPEN> Attempting to open::MOLECULE_SPECIFIC.RTF:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\MOLECULE_SPECIFIC.RTF CHARMM> read rtf card unit 20 append MAINIO> Residue topology file being read from unit 20. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> open unit 21 read card name molecule_patch.rtf VOPEN> Attempting to open::MOLECULE_PATCH.RTF:: OPNLGU> Unit 21 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\MOLECULE_PATCH.RTF CHARMM> read rtf card unit 21 append MAINIO> Residue topology file being read from unit 21. TITLE> * RTF FILE TITLE> * ... TITLE> * CHARMM> close unit 21 VCLOSE: Closing unit 21 with status "KEEP" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> CHARMM> OPEN READ UNIT 20 CARD NAME "molecule.prm" VOPEN> Attempting to open::molecule.prm:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\molecule.prm CHARMM> READ PARA UNIT 20 CARD PARAMETER FILE BEING READ FROM UNIT 20 TITLE> * ACCELRYS GENERATED PARAMETER FILE FOR THE CHARMM FORCEFIELD. TITLE> * PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> OPEN READ UNIT 20 CARD NAME "molecule_custom.prm" VOPEN> Attempting to open::molecule_custom.prm:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\molecule_custom.prm CHARMM> READ PARA UNIT 20 CARD APPEND PARAMETER FILE BEING READ FROM UNIT 20 TITLE> * ACCELRYS GENERATED PARAMETER FILE FOR THE CHARMM FORCEFIELD. TITLE> * PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> CHARMM> stream "readseq.stream" VOPEN> Attempting to open::readseq.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\readseq.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read form name 1.crd VOPEN> Attempting to open::1.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\1.CRD CHARMM> read sequ coor unit 20 MAINIO> Sequence information being read from unit 20. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * RESIDUE SEQUENCE -- 35 RESIDUES LEU SER ASP GLU ASP PHE LYS ALA VAL PHE GLY MET THR ARG SER ALA PHE ALA ASN LEU PRO LEU TRP LYS GLN GLN HSD LEU LYS LYS GLU LYS GLY LEU PHE CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> generate 1 first NTER last CTER THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE THE PATCH 'CTER' WILL BE USED FOR THE LAST RESIDUE GENPSF> Segment 1 has been generated. Its identifier is 1. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 1 Number of residues = 35 Number of atoms = 582 Number of groups = 130 Number of bonds = 589 Number of angles = 1067 Number of dihedrals = 1560 Number of impropers = 160 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = 2.00000 CHARMM> CHARMM> open unit 20 read form name 2.crd VOPEN> Attempting to open::2.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\2.CRD CHARMM> read sequ coor unit 20 MAINIO> Sequence information being read from unit 20. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * RESIDUE SEQUENCE -- 2 RESIDUES SO4 ACT CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> generate 2 first none last none NO PATCHING WILL BE DONE ON THE FIRST RESIDUE NO PATCHING WILL BE DONE ON THE LAST RESIDUE GENPSF> Segment 2 has been generated. Its identifier is 2. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 2 Number of residues = 37 Number of atoms = 595 Number of groups = 132 Number of bonds = 600 Number of angles = 1083 Number of dihedrals = 1568 Number of impropers = 161 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = -0.00000 CHARMM> VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "readdeoxy.stream" VOPEN> Attempting to open::readdeoxy.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\readdeoxy.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "disulnk.stream" VOPEN> Attempting to open::disulnk.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\disulnk.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** STREAM FILE TO BUILD DISULFIDE BOND RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> stream "patchlnk.stream" VOPEN> Attempting to open::patchlnk.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\patchlnk.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> autogen angles dihedrals AUTOGEN: All angles are removed and regenerated. AUTOGEN: All dihedrals are removed and regenerated. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 2 Number of residues = 37 Number of atoms = 595 Number of groups = 132 Number of bonds = 600 Number of angles = 1083 Number of dihedrals = 1568 Number of impropers = 161 Number of cross-terms = 0 Number of HB acceptors = 51 Number of HB donors = 67 Number of NB exclusions = 0 Total charge = -0.00000 CHARMM> stream "readcrd.stream" VOPEN> Attempting to open::readcrd.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\readcrd.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> open unit 20 read card name 1.crd VOPEN> Attempting to open::1.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\1.CRD CHARMM> read coor card unit 20 SPATIAL COORDINATES BEING READ FROM UNIT 20 TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> CHARMM> open unit 20 read card name 2.crd VOPEN> Attempting to open::2.CRD:: OPNLGU> Unit 20 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\2.CRD CHARMM> read coor card unit 20 append SPATIAL COORDINATES BEING READ FROM UNIT 20 A RESIDUE OFFSET OF 35 WILL BE USED. INFO: A subset of total atoms will be read. TITLE> * CRD FILE GENERATED BY ACCELRYS DISCOVERY STUDIO USING THE CHARMM FORCEFIELD TITLE> * CHARMM> close unit 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> OPEN WRITE UNIT 20 CARD NAME "molecule.psf" VOPEN> Attempting to open::molecule.psf:: OPNLGU> Unit 20 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\molecule.psf CHARMM> WRITE PSF UNIT 20 CARD RDTITL> * USING CHARMM FORCEFIELD RDTITL> * CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> define missing sele .not. init show end The following atoms are currently set: SEGId RESId RESName .. TYPEs .. SELRPN> 0 atoms have been selected out of 595 VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> STREAM "generalizedBornSolvation.stream" VOPEN> Attempting to open::generalizedBornSolvation.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\generalizedBornSolvation.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> !DS: SOLVENT MODEL: GB CHARMM> !GBorn solvate starts here CHARMM> NBONDS CDIE SWITCH EPS 1 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 15.000 CTEXNB =999.000 CTONNB = 11.000 CTOFNB = 14.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 0 atom exclusions. There are 0 group pairs and 0 group exclusions. with mode 5 found 1683 exclusions and 1538 interactions(1-4) found 321 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 176716 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 99876 ATOM PAIRS WERE FOUND FOR ATOM LIST 2402 GROUP PAIRS REQUIRED ATOM SEARCHES CHARMM> STREAM "GBConstants.stream" VOPEN> Attempting to open::GBConstants.stream:: OPNLGU> Unit 97 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\GBConstants.stream INPUT STREAM SWITCHING TO UNIT 97 RDTITL> ** RDTITL> * Parameter: IN1 <- "" CHARMM> !Generalized-Born constants for CHARMm forcefield CHARMM> !Default lambda is 0.7064 CHARMM> GBorn P1 0.4419 P2 0.5551 P3 0.0182 P4 10.9676 P5 0.9000 Lambda 0.7064 - CHARMM> Epsilon 80 Epsmol 1 Generalized Born energy and force terms will be used The parameters are (P(6) = Lambda) P1 = 0.44190 P2 = 0.55510 P3 = 0.01820 P4 = 10.96760 P5 = 0.90000 P6 = 0.70640 The solvent dielectric constant is eps = 80.00000 The maximum allowed GB radius, alpha = 1000000.00000 VCLOSE: Closing unit 97 with status "KEEP" RETURNING TO INPUT STREAM 98 CHARMM> !Gborn solvate ends here VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> STREAM "nonbond.stream" VOPEN> Attempting to open::nonbond.stream:: OPNLGU> Unit 98 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\nonbond.stream INPUT STREAM SWITCHING TO UNIT 98 RDTITL> *NONBOND STREAM FILE TEMPLATE RDTITL> * Parameter: IN1 <- "" CHARMM> FAST ON MISCOM> FAST option: EXPANDED (limited fast routines) CHARMM> NBONDS CUTNB 14.0 CTOFNB 10.0 CTONNB 10.0 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 10.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 99876 atom pairs and 3221 atom exclusions. There are 0 group pairs and 321 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 14.0 10.0 10.0 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 176716 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 89447 ATOM PAIRS WERE FOUND FOR ATOM LIST 2443 GROUP PAIRS REQUIRED ATOM SEARCHES CHARMM> VCLOSE: Closing unit 98 with status "KEEP" RETURNING TO INPUT STREAM 99 CHARMM> CHARMM> !Cleans up all previous constraints CHARMM> !clean up all fixed constraint CHARMM> CONS FIX SELE NONE END SELRPN> 0 atoms have been selected out of 595 CHARMM> !clean up all harmonic restraint CHARMM> CONS HARM CLEAR CHARMM> !clean all distance constraints CHARMM> NOE NOE> RESET NOE> END NOE: CURRENT NUMBER OF CONSTRAINTS= 0 CHARMM> !clean up all dihedral constraints CHARMM> CONS CLDH CHARMM> CHARMM> SHAKE FAST BONH PARA TOL 0.1e-9 SHKCOM> SHAKE parameters: TOL = 0.1000D-09 MXITer = 500 297 constraints will held by SHAKE. FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 297 constraints are in groups of: 0 FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 297 constraints are in groups of: 0 FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. ==== COLLCT_FSTSHK ==== FSSHKINI: =========== Totals for all nodes: 297 total constraints FSSHKINI: Fast shake initialized with 297 bond contraints and 0 water constraints (3-center). FSSHKINI: 107 2-body (CH), 59 3-body(CH2), 24 4-body(CH3), 0 >4-body. CHARMM> CHARMM> CHARMM> OPEN WRIT UNIT 31 CARD NAME "1YRF_prod.rst" VOPEN> Attempting to open::1YRF_prod.rst:: OPNLGU> Unit 31 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\1YRF_prod.rst CHARMM> OPEN WRIT UNIT 32 FILE NAME "1YRF_prod.dcd" VOPEN> Attempting to open::1YRF_prod.dcd:: OPNLGU> Unit 32 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\1YRF_prod.dcd CHARMM> OPEN WRIT UNIT 33 CARD NAME "1YRF_prod.ene" VOPEN> Attempting to open::1YRF_prod.ene:: OPNLGU> Unit 33 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\1YRF_prod.ene CHARMM> OPEN READ UNIT 35 CARD NAME "../4_Equilibration/1YRF_eq.rst" VOPEN> Attempting to open::../4_Equilibration/1YRF_eq.rst:: OPNLGU> Unit 35 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\4_Equilibration\1YRF_eq.rst CHARMM> CHARMM> DYNAmics VERL REST - CHARMM> TIME 2.e-003 NSTEP 5000 ISEED 314159 314159 314159 314159 - CHARMM> FIRSTT 300.0 FINALT 300.0 - CHARMM> TCON TCOUpling 5.0 TREF 300.0 - CHARMM> NTRFRQ 500 IHTFRQ 0 IEQFRQ 0 - CHARMM> - CHARMM> INBFRQ -1 IHBFRQ 0 IMGFRQ -1 - CHARMM> ISVFRQ 1000 NSAVC 1000 IPRFRQ 1000 NPRINT 1000 - CHARMM> IUNREA 35 IUNWRI 31 IUNCRD 32 KUNIT 33 IUNREA = 35 IUNWRI = 31 IUNOS = -1 IUNCRD = 32 IUNVEL = -1 KUNIT = 33 TITLE> * USING CHARMM FORCEFIELD TITLE> * DATE: 9/15/22 10:53:13 CREATED BY USER: ABDUSEMIABDUWEL$ TITLE> * READYN> dynamics restart file was read. Current step= 7000 NSTEP = 5000 JHSTRT = 0 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 10.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 89447 atom pairs and 3221 atom exclusions. There are 0 group pairs and 321 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 14.0 10.0 10.0 PRNHBD: CUToff Hydrogen Bond distance = 0.5000 Angle = 90.0000 CuT switching ON HB dist. = 4.0000 OFf HB dist. = 5.0000 CuT switching ON Hb Angle = 90.0000 OFf Hb Angle = 90.0000 NO ACceptor antecedents included All hydrogen bonds for each hydrogen will be found Hydrogen bonds between excluded atoms will be kept DCNTRL> Constant temperature requested. Reference temperature = 300.0000000 K. Temperature coupling constant = 5.0000000 ps. NSTEP = 5000 NSAVC = 1000 NSAVV = 10 ISCALE = 0 ISCVEL = 0 IASORS = 0 IASVEL = 1 ICHECW = 1 NTRFRQ = 500 IHTFRQ = 0 IEQFRQ = 0 NPRINT = 1000 INBFRQ = -1 IHBFRQ = 0 IPRFRQ = 1000 ILBFRQ = 50 IMGFRQ = -1 ISVFRQ = 1000 NCYCLE = 50 NSNOS = 10 FIRSTT = 300.000 TEMINC = 5.000 TSTRUC = -999.000 FINALT = 300.000 TWINDH = 10.000 TWINDL = -10.000 TIME STEP = 4.09097E-02 AKMA 2.00000E-03 PS RANDOM NUM. GEN. SEED(S) = 314159 314159 314159 314159 SHAKE TOLERANCE = 0.10000E-09 NUMBER OF DEGREES OF FREEDOM = 1482 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 0 14.00000 -1728.78477 455.47338 -2184.25815 309.31799 DYNA PROP> 18.63518 -1723.79295 470.47377 4.99183 436.81172 DYNA INTERN> 94.62715 260.17508 0.00000 102.09886 36.32880 DYNA EXTERN> -185.43058 -1284.52602 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1207.53144 0.00000 0.00000 DYNA PRESS> 0.00000 -291.20781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 81 UPDECI: Nonbond update at step 135 UPDECI: Nonbond update at step 217 UPDECI: Nonbond update at step 283 UPDECI: Nonbond update at step 369 UPDECI: Nonbond update at step 450 UPDECI: Nonbond update at step 490 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 1.05376342E-14 -1.10949784E-13 3.98108324E-14 ANGULAR MOMENTUM : 3.79386495E-09 2.88285735E-10 2.10582459E-09 KINETIC ENERGY : 2.96915348E-23 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 500 15.00000 -1725.54809 432.39061 -2157.93870 293.64218 DYNA PROP> 19.12590 -1720.22408 448.36530 5.32401 590.32537 DYNA INTERN> 113.48435 264.42028 0.00000 103.78698 35.23236 DYNA EXTERN> -191.76152 -1232.64846 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1250.45270 0.00000 0.00000 DYNA PRESS> 0.00000 -393.55025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 533 UPDECI: Nonbond update at step 607 UPDECI: Nonbond update at step 663 UPDECI: Nonbond update at step 708 UPDECI: Nonbond update at step 781 UPDECI: Nonbond update at step 855 UPDECI: Nonbond update at step 928 DYNA> 1000 16.00000 -1728.29382 449.76499 -2178.05881 305.44135 DYNA PROP> 18.95045 -1724.29404 466.16200 3.99978 542.53566 DYNA INTERN> 107.24671 256.04429 0.00000 101.10644 36.46830 DYNA EXTERN> -186.61890 -1361.50957 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1130.79607 0.00000 0.00000 DYNA PRESS> 0.00000 -361.69044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PBEQ: PBnp PBelec GBEnr GSBP SMBP AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 16.00000 -1727.91816 448.81690 -2176.73506 304.79749 AVER PROP> 18.58269 -1722.77104 464.25666 5.14712 432.24702 AVER INTERN> 101.01394 266.64705 0.00000 102.55753 32.66324 AVER EXTERN> -194.51572 -1302.78771 0.00000 0.00000 0.00000 AVER PBEQ> 0.00000 0.00000 -1182.31339 0.00000 0.00000 AVER PRESS> 0.00000 -288.16468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 16.00000 1.96876 11.70088 12.34835 7.94622 FLUC PROP> 0.51796 1.92982 11.32582 0.60542 275.98617 FLUC INTERN> 7.02152 10.32253 0.00000 4.72011 4.05857 FLUC EXTERN> 6.43291 113.10025 0.00000 0.00000 0.00000 FLUC PBEQ> 0.00000 0.00000 109.85195 0.00000 0.00000 FLUC PRESS> 0.00000 183.99078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.29798886E-03 -2.29798886E-03 E AT STEP 0 : -1721.6209 -1721.6209 CORR. COEFFICIENT : -0.34374792 -0.34374792 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 1.39425578E-15 2.64190928E-14 2.78681476E-14 ANGULAR MOMENTUM : 1.44085670E-09 1.20416612E-09 3.75268753E-09 KINETIC ENERGY : 3.13019771E-24 WRIDYN: RESTart file was written at step 8000 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1000 16.00000 -1728.29382 449.76499 -2178.05881 305.44135 DYNA PROP> 18.95045 -1722.82654 466.16205 5.46728 542.53508 DYNA INTERN> 107.24671 256.04429 0.00000 101.10644 36.46830 DYNA EXTERN> -186.61890 -1361.50957 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1130.79607 0.00000 0.00000 DYNA PRESS> 0.00000 -361.69005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1000 UPDECI: Nonbond update at step 1051 UPDECI: Nonbond update at step 1120 UPDECI: Nonbond update at step 1190 UPDECI: Nonbond update at step 1228 UPDECI: Nonbond update at step 1307 UPDECI: Nonbond update at step 1391 UPDECI: Nonbond update at step 1445 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -3.85717827E-14 -2.56962446E-14 1.04813229E-13 ANGULAR MOMENTUM : 1.06727554E-08 2.83145306E-09 1.94418362E-09 KINETIC ENERGY : 2.78431408E-23 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1500 17.00000 -1728.64784 446.25254 -2174.90037 303.05599 DYNA PROP> 18.27260 -1723.50891 461.68996 5.13893 798.23916 DYNA INTERN> 98.95773 282.71306 0.00000 100.57176 27.40145 DYNA EXTERN> -186.73967 -1077.14810 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1420.65660 0.00000 0.00000 DYNA PRESS> 0.00000 -532.15944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1514 UPDECI: Nonbond update at step 1594 UPDECI: Nonbond update at step 1660 UPDECI: Nonbond update at step 1696 UPDECI: Nonbond update at step 1743 UPDECI: Nonbond update at step 1801 UPDECI: Nonbond update at step 1846 UPDECI: Nonbond update at step 1894 UPDECI: Nonbond update at step 1973 DYNA> 2000 18.00000 -1731.99325 455.12019 -2187.11344 309.07814 DYNA PROP> 17.45611 -1725.90917 469.57082 6.08408 899.73592 DYNA INTERN> 96.40384 270.89363 0.00000 97.42354 28.75422 DYNA EXTERN> -190.90403 -1120.53368 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1369.15095 0.00000 0.00000 DYNA PRESS> 0.00000 -599.82395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PBEQ: PBnp PBelec GBEnr GSBP SMBP AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 18.00000 -1729.87093 449.96628 -2179.83721 305.57805 AVER PROP> 18.36250 -1724.77064 465.26393 5.10029 466.62977 AVER INTERN> 100.11216 269.97971 0.00000 99.72465 30.09749 AVER EXTERN> -188.21332 -1194.11641 0.00000 0.00000 0.00000 AVER PBEQ> 0.00000 0.00000 -1297.42150 0.00000 0.00000 AVER PRESS> 0.00000 -311.08651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 18.00000 1.88592 10.83748 11.30421 7.35988 FLUC PROP> 0.44481 1.80260 10.45895 0.56580 285.42238 FLUC INTERN> 6.75136 10.46549 0.00000 4.06154 3.29570 FLUC EXTERN> 6.47637 90.74135 0.00000 0.00000 0.00000 FLUC PBEQ> 0.00000 0.00000 92.68771 0.00000 0.00000 FLUC PRESS> 0.00000 190.28158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.99800171E-03 -4.99800171E-03 E AT STEP 0 : -1722.2691 -1722.2691 CORR. COEFFICIENT : -0.80039695 -0.80039695 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -2.04984351E-14 7.24588807E-14 4.72949676E-14 ANGULAR MOMENTUM : 3.19623732E-09 5.88526859E-09 -1.75501976E-09 KINETIC ENERGY : 1.67630249E-23 WRIDYN: RESTart file was written at step 9000 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2000 18.00000 -1731.99325 455.12019 -2187.11344 309.07814 DYNA PROP> 17.45611 -1727.19017 469.57091 4.80308 899.73484 DYNA INTERN> 96.40384 270.89363 0.00000 97.42354 28.75422 DYNA EXTERN> -190.90403 -1120.53368 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1369.15095 0.00000 0.00000 DYNA PRESS> 0.00000 -599.82323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2052 UPDECI: Nonbond update at step 2112 UPDECI: Nonbond update at step 2155 UPDECI: Nonbond update at step 2196 UPDECI: Nonbond update at step 2254 UPDECI: Nonbond update at step 2320 UPDECI: Nonbond update at step 2399 UPDECI: Nonbond update at step 2454 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -2.58067984E-14 -1.42926209E-14 8.04934217E-14 ANGULAR MOMENTUM : -6.92601474E-09 -3.99094158E-09 1.32264060E-09 KINETIC ENERGY : 1.55804589E-23 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2500 19.00000 -1731.93198 448.28651 -2180.21849 304.43729 DYNA PROP> 18.33868 -1726.92279 463.31739 5.00919 130.82095 DYNA INTERN> 93.52831 263.43389 0.00000 101.18467 30.76927 DYNA EXTERN> -196.55848 -1003.27736 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1469.29879 0.00000 0.00000 DYNA PRESS> 0.00000 -87.21397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2521 UPDECI: Nonbond update at step 2559 UPDECI: Nonbond update at step 2629 UPDECI: Nonbond update at step 2675 UPDECI: Nonbond update at step 2741 UPDECI: Nonbond update at step 2785 UPDECI: Nonbond update at step 2848 UPDECI: Nonbond update at step 2931 DYNA> 3000 20.00000 -1730.97048 456.70007 -2187.67056 310.15105 DYNA PROP> 18.95824 -1726.36790 472.56012 4.60258 -36.51825 DYNA INTERN> 103.23225 270.52635 0.00000 101.27682 29.73699 DYNA EXTERN> -209.02991 -992.02640 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1491.38666 0.00000 0.00000 DYNA PRESS> 0.00000 24.34550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PBEQ: PBnp PBelec GBEnr GSBP SMBP AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 20.00000 -1732.28140 448.57372 -2180.85512 304.63234 AVER PROP> 18.67092 -1727.06307 464.22970 5.21833 451.26591 AVER INTERN> 99.60656 268.28479 0.00000 102.29108 29.69654 AVER EXTERN> -191.56852 -1110.72909 0.00000 0.00000 0.00000 AVER PBEQ> 0.00000 0.00000 -1378.43647 0.00000 0.00000 AVER PRESS> 0.00000 -300.84394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 20.00000 1.09875 11.72758 12.22180 7.96436 FLUC PROP> 0.54633 0.88734 11.25522 0.70304 307.97877 FLUC INTERN> 7.50482 10.87292 0.00000 4.80157 3.35870 FLUC EXTERN> 7.68789 91.92399 0.00000 0.00000 0.00000 FLUC PBEQ> 0.00000 0.00000 91.00932 0.00000 0.00000 FLUC PRESS> 0.00000 205.31918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.02499865E-04 3.02499865E-04 E AT STEP 0 : -1727.2145 -1727.2145 CORR. COEFFICIENT : 9.84112708E-02 9.84112708E-02 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -3.40491056E-15 6.60934220E-14 9.88904049E-15 ANGULAR MOMENTUM : -4.60242509E-09 -3.85241749E-09 1.26764163E-09 KINETIC ENERGY : 9.49253869E-24 WRIDYN: RESTart file was written at step 10000 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3000 20.00000 -1730.97048 456.70007 -2187.67056 310.15105 DYNA PROP> 18.95824 -1725.68288 472.56022 5.28760 -36.51945 DYNA INTERN> 103.23225 270.52635 0.00000 101.27682 29.73699 DYNA EXTERN> -209.02991 -992.02640 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1491.38666 0.00000 0.00000 DYNA PRESS> 0.00000 24.34630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3003 UPDECI: Nonbond update at step 3071 UPDECI: Nonbond update at step 3147 UPDECI: Nonbond update at step 3224 UPDECI: Nonbond update at step 3286 UPDECI: Nonbond update at step 3351 UPDECI: Nonbond update at step 3389 UPDECI: Nonbond update at step 3450 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 3.83102256E-14 -4.89586819E-15 9.87110005E-14 ANGULAR MOMENTUM : 2.92108319E-09 8.37512278E-09 -2.53646803E-09 KINETIC ENERGY : 2.38186612E-23 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3500 21.00000 -1734.91475 466.69192 -2201.60667 316.93665 DYNA PROP> 18.00761 -1729.92662 481.65559 4.98813 593.70264 DYNA INTERN> 90.84107 260.41787 0.00000 100.78580 36.23021 DYNA EXTERN> -193.38261 -1133.40164 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1363.09737 0.00000 0.00000 DYNA PRESS> 0.00000 -395.80176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3511 UPDECI: Nonbond update at step 3579 UPDECI: Nonbond update at step 3640 UPDECI: Nonbond update at step 3693 UPDECI: Nonbond update at step 3761 UPDECI: Nonbond update at step 3822 UPDECI: Nonbond update at step 3871 UPDECI: Nonbond update at step 3939 DYNA> 4000 22.00000 -1737.91478 445.47685 -2183.39163 302.52922 DYNA PROP> 18.46493 -1732.04295 461.10312 5.87182 515.07222 DYNA INTERN> 101.77681 276.03375 0.00000 97.94901 25.60683 DYNA EXTERN> -192.57659 -1261.02858 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1231.15286 0.00000 0.00000 DYNA PRESS> 0.00000 -343.38148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PBEQ: PBnp PBelec GBEnr GSBP SMBP AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 22.00000 -1734.85173 448.35734 -2183.20908 304.48540 AVER PROP> 18.65869 -1729.63121 464.01061 5.22052 453.43032 AVER INTERN> 99.95471 269.02068 0.00000 102.01758 29.09902 AVER EXTERN> -196.10144 -1116.44102 0.00000 0.00000 0.00000 AVER PBEQ> 0.00000 0.00000 -1370.75860 0.00000 0.00000 AVER PRESS> 0.00000 -302.28688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 22.00000 1.56713 11.38290 12.00192 7.73028 FLUC PROP> 0.50490 1.42134 10.97178 0.63273 260.19111 FLUC INTERN> 7.85853 10.17102 0.00000 4.94502 3.39944 FLUC EXTERN> 7.44927 88.29164 0.00000 0.00000 0.00000 FLUC PBEQ> 0.00000 0.00000 88.47247 0.00000 0.00000 FLUC PRESS> 0.00000 173.46074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.32845589E-03 -3.32845589E-03 E AT STEP 0 : -1727.9653 -1727.9653 CORR. COEFFICIENT : -0.67601053 -0.67601053 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 3.09166583E-14 5.74092661E-14 5.21135634E-14 ANGULAR MOMENTUM : 1.24874600E-08 -3.00308734E-09 -8.33976013E-11 KINETIC ENERGY : 1.47706953E-23 WRIDYN: RESTart file was written at step 11000 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4000 22.00000 -1737.91478 445.47685 -2183.39163 302.52922 DYNA PROP> 18.46493 -1732.70841 461.10314 5.20636 515.07192 DYNA INTERN> 101.77681 276.03375 0.00000 97.94901 25.60683 DYNA EXTERN> -192.57659 -1261.02858 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1231.15286 0.00000 0.00000 DYNA PRESS> 0.00000 -343.38128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4021 UPDECI: Nonbond update at step 4096 UPDECI: Nonbond update at step 4180 UPDECI: Nonbond update at step 4254 UPDECI: Nonbond update at step 4322 UPDECI: Nonbond update at step 4395 UPDECI: Nonbond update at step 4476 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -7.64659455E-16 -1.41642939E-14 1.10162795E-13 ANGULAR MOMENTUM : 2.00626466E-08 -5.78852085E-09 7.92506141E-10 KINETIC ENERGY : 2.61538850E-23 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PBEQ: PBnp PBelec GBEnr GSBP SMBP DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4500 23.00000 -1737.09826 448.32935 -2185.42761 304.46639 DYNA PROP> 19.00654 -1731.86083 464.07860 5.23743 269.76295 DYNA INTERN> 107.86334 262.02699 0.00000 99.16644 24.06137 DYNA EXTERN> -194.84973 -1075.20772 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1408.48831 0.00000 0.00000 DYNA PRESS> 0.00000 -179.84197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4559 UPDECI: Nonbond update at step 4615 UPDECI: Nonbond update at step 4673 UPDECI: Nonbond update at step 4748 UPDECI: Nonbond update at step 4812 UPDECI: Nonbond update at step 4896 UPDECI: Nonbond update at step 4963 5 COORDINATE SETS STARTING FROM STEP NO 8000 FOR EVERY 1000 STEPS WRITTEN ON UNIT 32 VCLOSE: Closing unit 32 with status "KEEP" DYNA> 5000 24.00000 -1738.41623 451.79063 -2190.20686 306.81698 DYNA PROP> 19.39272 -1732.70696 467.02825 5.70927 221.38292 DYNA INTERN> 120.48202 242.98020 0.00000 99.61720 26.75275 DYNA EXTERN> -192.23937 -1049.45898 0.00000 0.00000 0.00000 DYNA PBEQ> 0.00000 0.00000 -1438.34068 0.00000 0.00000 DYNA PRESS> 0.00000 -147.58861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PBEQ: PBnp PBelec GBEnr GSBP SMBP AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 24.00000 -1737.45438 448.17085 -2185.62523 304.35875 AVER PROP> 18.89037 -1732.19136 463.96093 5.26302 437.49753 AVER INTERN> 103.00456 270.80089 0.00000 99.70995 27.21948 AVER EXTERN> -195.56444 -1136.93532 0.00000 0.00000 0.00000 AVER PBEQ> 0.00000 0.00000 -1353.86034 0.00000 0.00000 AVER PRESS> 0.00000 -291.66502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 24.00000 1.70999 11.02694 11.50038 7.48854 FLUC PROP> 0.50532 1.57432 10.58947 0.64388 294.22406 FLUC INTERN> 7.72681 10.72807 0.00000 3.60477 3.29610 FLUC EXTERN> 7.14092 121.46745 0.00000 0.00000 0.00000 FLUC PBEQ> 0.00000 0.00000 118.79064 0.00000 0.00000 FLUC PRESS> 0.00000 196.14937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.16174584E-03 -2.16174584E-03 E AT STEP 0 : -1731.1094 -1731.1094 CORR. COEFFICIENT : -0.39638919 -0.39638919 DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : -1.24486805E-14 4.07171602E-14 4.47947810E-15 ANGULAR MOMENTUM : -1.43205194E-08 -2.62485149E-09 -6.97933726E-10 KINETIC ENERGY : 3.88569646E-24 WRIDYN: RESTart file was written at step 12000 VCLOSE: Closing unit 31 with status "KEEP" DETAILS ABOUT CENTRE OF MASS POSITION : -8.8731002 18.802512 3.1015235 VELOCITY : 6.58720787E-18 6.99144149E-18 -2.38939714E-18 ANGULAR MOMENTUM : 8.40198573E-13 2.82212409E-13 7.28209116E-13 KINETIC ENERGY : 2.07713949E-31 CHARMM> CHARMM> IOFO exte MISCOM> Expanded I/O format is used. CHARMM> OPEN WRIT UNIT 41 CARD NAME "1YRF_prod.crd" VOPEN> Attempting to open::1YRF_prod.crd:: OPNLGU> Unit 41 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\EF5C53B8-F71B-4A17-86B3-90406983AEC2\Intermediate\5_Production\1YRF_prod.crd CHARMM> WRIT COOR UNIT 41 CARD RDTITL> CLOSE UNIT 41 VCLOSE: Closing unit 41 with status "KEEP" CHARMM> CLOSE UNIT 41 CHARMM> CHARMM> STOP VCLOSE: Closing unit 6 with status "KEEP" VCLOSE: Closing unit 33 with status "KEEP" VCLOSE: Closing unit 35 with status "KEEP" VCLOSE: Closing unit 99 with status "KEEP" $$$$$$ New timer profile Local node$$$$$ Shake Setup 0.00 Other: 0.00 First List 0.00 Other: 0.00 Shake time 0.08 Other: 0.00 Comm coords 0.00 Other: 0.00 Constant temperature 0.06 Other: 0.00 Comm variables 0.01 Other: 0.00 Save shake coords 0.10 Other: 0.00 Heuristic check 0.01 Other: 0.00 Temp and virial calc 0.02 Other: 0.00 dynamc 0.20 Other: 0.00 Dynamics total 0.22 Other: 0.02 NBONDS 0.08 Other: 0.00 List time 0.08 Other: 0.00 Electrostatic & VDW 6.75 Other: 0.00 Gen Born time 22.99 Other: 0.00 Nonbond force 29.79 Other: 0.04 Bond energy 0.03 Other: 0.00 Angle energy 0.23 Other: 0.00 Dihedral energy 0.42 Other: 0.00 Restraints energy 0.01 Other: 0.00 INTRNL energy 0.70 Other: 0.02 Comm energy 0.01 Other: 0.00 Comm force 0.01 Other: 0.00 Energy time 30.57 Other: 0.07 Total time 31.22 Other: 0.26 $$$$$$ Average profile $$$$$ Shake Setup 0.00 Other: 0.00 First List 0.00 Other: 0.00 Shake time 0.08 Other: 0.00 Comm coords 0.00 Other: 0.00 Constant temperature 0.06 Other: 0.00 Comm variables 0.01 Other: 0.00 Save shake coords 0.10 Other: 0.00 Heuristic check 0.01 Other: 0.00 Temp and virial calc 0.02 Other: 0.00 dynamc 0.20 Other: 0.00 Dynamics total 0.22 Other: 0.02 NBONDS 0.08 Other: 0.00 List time 0.08 Other: 0.00 Electrostatic & VDW 6.75 Other: 0.00 Gen Born time 22.99 Other: 0.00 Nonbond force 29.79 Other: 0.04 Bond energy 0.03 Other: 0.00 Angle energy 0.23 Other: 0.00 Dihedral energy 0.42 Other: 0.00 Restraints energy 0.01 Other: 0.00 INTRNL energy 0.70 Other: 0.02 Comm energy 0.01 Other: 0.00 Comm force 0.01 Other: 0.00 Energy time 30.57 Other: 0.07 Total time 31.22 Other: 0.26 NORMAL TERMINATION BY NORMAL STOP MOST SEVERE WARNING WAS AT LEVEL 1 $$$$$ JOB ACCOUNTING INFORMATION $$$$$ ELAPSED TIME: 31.30 SECONDS CPU TIME: 31.00 SECONDS