[ViewVC] Log of: group/trunk/OOPSE/forceFields

Revision 999 - Directory Listing - [select for diffs]
Modified Fri Jan 30 15:01:09 2004 UTC (22 years, 1 month ago) by chrisfen
Diff to previous 963 , to selected 528

Substantial changes. OOPSE now has a working WATER.cpp forcefield and parser.
This involved changes to WATER.cpp and ForceFields amoung other files. One important
note: a hardwiring of LJ_rcut was made in calc_LJ_FF.F90. This will be removed on
the next commit...

Revision 963 - Directory Listing - [select for diffs]
Modified Mon Jan 19 18:51:39 2004 UTC (22 years, 1 month ago) by chrisfen
Diff to previous 875 , to selected 528

Updated the default water to SSD/E

Revision 875 - Directory Listing - [select for diffs]
Modified Tue Nov 25 15:44:32 2003 UTC (22 years, 3 months ago) by mmeineke
Diff to previous 813 , to selected 528

backed up the old DUFF.frc to backup.DUFF.frc alte4red masses and epsilons of TB2 and TB3 in DUFF.frc

Revision 813 - Directory Listing - [select for diffs]
Modified Thu Oct 23 19:57:04 2003 UTC (22 years, 4 months ago) by mmeineke
Diff to previous 747 , to selected 528

added eam ForceField files to the init

Revision 747 - Directory Listing - [select for diffs]
Modified Fri Sep 5 21:28:52 2003 UTC (22 years, 5 months ago) by gezelter
Diff to previous 688 , to selected 528

Changes to autoconf / configure method of configuring OOPSE

Revision 688 - Directory Listing - [select for diffs]
Modified Tue Aug 12 18:40:31 2003 UTC (22 years, 6 months ago) by gezelter
Diff to previous 687 , to selected 528

formatting fixes and new atypes in LJFF

Revision 687 - Directory Listing - [select for diffs]
Modified Tue Aug 12 18:15:06 2003 UTC (22 years, 6 months ago) by gezelter
Diff to previous 635 , to selected 528

fixed a few references to older stuff...

Revision 635 - Directory Listing - [select for diffs]
Modified Thu Jul 17 20:32:24 2003 UTC (22 years, 7 months ago) by gezelter
Diff to previous 595 , to selected 528

Changes for SSD/E

Revision 595 - Directory Listing - [select for diffs]
Modified Mon Jul 14 14:55:34 2003 UTC (22 years, 7 months ago) by mmeineke
Diff to previous 566 , to selected 528

Switched the bond in the force field back to constrained, to preserve energy

Revision 566 - Directory Listing - [select for diffs]
Modified Wed Jun 25 21:11:42 2003 UTC (22 years, 8 months ago) by mmeineke
Diff to previous 564 , to selected 528

Changed over the bonds to Harmonic bonds in the DUFF frc file

Revision 564 - Directory Listing - [select for diffs]
Modified Tue Jun 24 19:57:54 2003 UTC (22 years, 8 months ago) by mmeineke
Diff to previous 559 , to selected 528

added Harmonic bod into the DUFF forcefield and BondExtensions.cpp

Revision 559 - Directory Listing - [select for diffs]
Modified Thu Jun 19 22:02:44 2003 UTC (22 years, 8 months ago) by mmeineke
Diff to previous 554 , to selected 528

slowly converting to new integrator and forcefield names.

Revision 554 - Directory Listing - [select for diffs]
Modified Tue Jun 17 21:55:55 2003 UTC (22 years, 8 months ago) by mmeineke
Diff to previous 532 , to selected 528

Added Teng's parmeters fro the ghost Bend in TraPPE_Ex

Revision 532 - Directory Listing - [select for diffs]
Modified Tue May 13 20:34:33 2003 UTC (22 years, 9 months ago) by mmeineke
Diff to previous 531 , to selected 528

finished adding the Tail beads into the Trappe extended force field

Revision 531 - Directory Listing - [select for diffs]
Modified Tue May 13 17:01:07 2003 UTC (22 years, 9 months ago) by mmeineke
Diff to previous 529 , to selected 528

added the TailBead atom types to the TraPPe_Ex forceField

Revision 529 - Directory Listing - [select for diffs]
Modified Fri May 9 19:51:11 2003 UTC (22 years, 9 months ago) by mmeineke
Diff to previous 528

fixed up the TraPPE_Ex force field. there were some duplicate entries

Revision 528 - Directory Listing - [selected]
Modified Fri May 9 16:56:27 2003 UTC (22 years, 9 months ago) by mmeineke
Diff to previous 500

added the utils subdirectory to the configure script

added the CH branching group to the TraPPE_Ex fource field

Revision 500 - Directory Listing - [select for diffs]
Modified Tue Apr 15 20:40:04 2003 UTC (22 years, 10 months ago) by chuckv
Diff to previous 493 , to selected 528

Added eam force files...

Revision 493 - Directory Listing - [select for diffs]
Modified Mon Apr 14 19:03:38 2003 UTC (22 years, 10 months ago) by mmeineke
Diff to previous 387 , to selected 528

added Ghost bends to the TraPPE_Ex forceField

Revision 387 - Directory Listing - [select for diffs]
Modified Fri Mar 21 21:26:59 2003 UTC (22 years, 11 months ago) by chuckv
Diff to previous 385 , to selected 528

added links to the makefile in forceFields

Revision 385 - Directory Listing - [select for diffs]
Modified Fri Mar 21 20:37:58 2003 UTC (22 years, 11 months ago) by gezelter
Diff to previous 383 , to selected 528

Makefile fixes, directory re-org, autoconf fixes

Revision 383 - Directory Listing - [select for diffs]
Modified Fri Mar 21 19:55:34 2003 UTC (22 years, 11 months ago) by gezelter
Diff to previous 382 , to selected 528

Fixed makefile

Revision 382 - Directory Listing - [select for diffs]
Modified Fri Mar 21 19:49:13 2003 UTC (22 years, 11 months ago) by gezelter
Diff to previous 378 , to selected 528

Makefile for forceFields

Revision 378 - Directory Listing - [select for diffs]
Added Fri Mar 21 17:42:12 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to selected 528

This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.

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