Changes for SHAPES potential

Revision 1113 - Directory Listing - [select for diffs]
Modified Thu Apr 15 16:18:26 2004 UTC (21 years, 10 months ago) by tim
Diff to previous 1110 , to selected 566

fix whole bunch of bugs :-)

Added the WATER.frc force field

Revision 999 - Directory Listing - [select for diffs]
Modified Fri Jan 30 15:01:09 2004 UTC (22 years ago) by chrisfen
Diff to previous 963 , to selected 566

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...

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, 2 months ago) by mmeineke
Diff to previous 813 , to selected 566

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

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 566

Changes to autoconf / configure method of configuring OOPSE

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 566

fixed a few references to older stuff...

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

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

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, 7 months ago) by mmeineke
Diff to previous 559 , to selected 566

added Harmonic bod into the DUFF forcefield and BondExtensions.cpp

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, 7 months ago) by mmeineke
Diff to previous 532 , to selected 566

Added Teng's parmeters fro the ghost Bend in TraPPE_Ex

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 566

added the TailBead atom types to the TraPPe_Ex forceField

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 (22 years, 9 months ago) by mmeineke
Diff to previous 500 , to selected 566

added the utils subdirectory to the configure script

added the CH branching group to the TraPPE_Ex fource field

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 566

added Ghost bends to the TraPPE_Ex forceField

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, 10 months ago) by gezelter
Diff to previous 383 , to selected 566

Makefile fixes, directory re-org, autoconf fixes

Fixed makefile

Revision 382 - Directory Listing - [select for diffs]
Modified Fri Mar 21 19:49:13 2003 UTC (22 years, 10 months ago) by gezelter
Diff to previous 378 , to selected 566

Makefile for forceFields

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