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

Revision 999 - Directory Listing - [select for diffs]
Modified Fri Jan 30 15:01:09 2004 UTC (21 years, 3 months ago) by chrisfen
Diff to previous 963

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 (21 years, 3 months ago) by chrisfen
Diff to previous 875

Updated the default water to SSD/E

Revision 875 - Directory Listing - [select for diffs]
Modified Tue Nov 25 15:44:32 2003 UTC (21 years, 5 months ago) by mmeineke
Diff to previous 813

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 (21 years, 6 months ago) by mmeineke
Diff to previous 747

added eam ForceField files to the init

Revision 747 - Directory Listing - [select for diffs]
Modified Fri Sep 5 21:28:52 2003 UTC (21 years, 8 months ago) by gezelter
Diff to previous 688

Changes to autoconf / configure method of configuring OOPSE

Revision 688 - Directory Listing - [select for diffs]
Modified Tue Aug 12 18:40:31 2003 UTC (21 years, 8 months ago) by gezelter
Diff to previous 687

formatting fixes and new atypes in LJFF

Revision 687 - Directory Listing - [select for diffs]
Modified Tue Aug 12 18:15:06 2003 UTC (21 years, 8 months ago) by gezelter
Diff to previous 635

fixed a few references to older stuff...

Revision 635 - Directory Listing - [select for diffs]
Modified Thu Jul 17 20:32:24 2003 UTC (21 years, 9 months ago) by gezelter
Diff to previous 595

Changes for SSD/E

Revision 595 - Directory Listing - [select for diffs]
Modified Mon Jul 14 14:55:34 2003 UTC (21 years, 9 months ago) by mmeineke
Diff to previous 566

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 (21 years, 10 months ago) by mmeineke
Diff to previous 564

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 (21 years, 10 months ago) by mmeineke
Diff to previous 559

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 (21 years, 10 months ago) by mmeineke
Diff to previous 554

slowly converting to new integrator and forcefield names.

Revision 554 - Directory Listing - [select for diffs]
Modified Tue Jun 17 21:55:55 2003 UTC (21 years, 10 months ago) by mmeineke
Diff to previous 532

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 (21 years, 11 months ago) by mmeineke
Diff to previous 531

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 (21 years, 11 months ago) by mmeineke
Diff to previous 529

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 (21 years, 11 months ago) by mmeineke
Diff to previous 528

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

Revision 528 - Directory Listing - [select for diffs]
Modified Fri May 9 16:56:27 2003 UTC (21 years, 11 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 ago) by chuckv
Diff to previous 493

Added eam force files...

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

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, 1 month ago) by chuckv
Diff to previous 385

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, 1 month ago) by gezelter
Diff to previous 383

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, 1 month ago) by gezelter
Diff to previous 382

Fixed makefile

Revision 382 - Directory Listing - [select for diffs]
Modified Fri Mar 21 19:49:13 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 378

Makefile for forceFields

Revision 378 - Directory Listing - [select for diffs]
Added Fri Mar 21 17:42:12 2003 UTC (22 years, 1 month ago) by mmeineke

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

Convenience Links