[ViewVC] Log of: OpenMD/trunk/src/UseTheForce/ForceField.cpp

Revision 1596 - (view) (annotate) - [select for diffs]
Modified Mon Jul 25 17:30:53 2011 UTC (13 years, 9 months ago) by gezelter
File length: 21156 byte(s)
Diff to previous 1555

Updated the BlockSnapshotManager to use a specified memory footprint
in constructor and not to rely on physmem and residentMem to figure
out free memory. DynamicProps is the only program that uses the
BlockSnapshotManager, so substantial changes were needed there as
well.

Revision 1555 - (view) (annotate) - [select for diffs]
Modified Tue May 10 20:54:47 2011 UTC (13 years, 11 months ago) by gezelter
File length: 21163 byte(s)
Diff to previous 1460

Bug fix to traverse the base chains for NON-bonded interactions as
well as bonded.  This allows one to specify Metal - non-Metal
interactions based on base types instead of exact matches.

Revision 1460 - (view) (annotate) - [select for diffs]
Modified Wed Jul 7 15:04:32 2010 UTC (14 years, 9 months ago) by gezelter
File length: 19613 byte(s)
Diff to previous 1442

changed ORNULL

Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
File length: 19549 byte(s)
Diff to previous 1390

Adding property set to svn entries

Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
File length: 19608 byte(s)
Diff to previous 1303

Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

Revision 1303 - (view) (annotate) - [select for diffs]
Modified Mon Oct 13 21:35:22 2008 UTC (16 years, 6 months ago) by cli2
File length: 19562 byte(s)
Diff to previous 1289

Fixes for Inversions for use with Amber

Revision 1289 - (view) (annotate) - [select for diffs]
Modified Wed Sep 10 19:40:06 2008 UTC (16 years, 7 months ago) by cli2
File length: 19478 byte(s)
Diff to previous 1282

Fixes for Torsions and Inversions, Amber is mostly working now.

Revision 1282 - (view) (annotate) - [select for diffs]
Modified Wed Jul 30 18:11:19 2008 UTC (16 years, 9 months ago) by gezelter
File length: 20258 byte(s)
Diff to previous 1277

Many fixes

Revision 1277 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 12:35:58 2008 UTC (16 years, 9 months ago) by gezelter
File length: 20064 byte(s)
Diff to previous 1275

Changes for implementing Amber force field:  Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.

Revision 1275 - (view) (annotate) - [select for diffs]
Modified Fri Jul 4 20:54:29 2008 UTC (16 years, 9 months ago) by cli2
File length: 19780 byte(s)
Diff to previous 1269

Changes required for Inversions and Base Atom types.  This will
break OOPSE badly for a few days or so...

Revision 1269 - (view) (annotate) - [select for diffs]
Modified Tue Jul 1 13:28:23 2008 UTC (16 years, 10 months ago) by gezelter
File length: 15758 byte(s)
Diff to previous 1195

Adding infrastructure for Amber force field.

Revision 1195 - (view) (annotate) - [select for diffs]
Modified Thu Dec 6 20:04:02 2007 UTC (17 years, 4 months ago) by cpuglis
File length: 9648 byte(s)
Diff to previous 1151

Many fixes for Charmm-type torsions.

Revision 1151 - (view) (annotate) - [select for diffs]
Modified Fri Jul 6 18:15:03 2007 UTC (17 years, 9 months ago) by chuckv
File length: 9497 byte(s)
Diff to previous 963

Changes to allow for non-bonded interactions.

Revision 963 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (18 years, 11 months ago) by tim
File length: 8422 byte(s)
Diff to previous 939

Adding single precision capabilities to c++ side

Revision 939 - (view) (annotate) - [select for diffs]
Modified Thu Apr 20 18:24:24 2006 UTC (19 years ago) by gezelter
File length: 8418 byte(s)
Diff to previous 821

Complete rewrite of spline code and everything that uses it.

Revision 821 - (view) (annotate) - [select for diffs]
Modified Wed Dec 28 21:42:43 2005 UTC (19 years, 4 months ago) by chuckv
File length: 8343 byte(s)
Diff to previous 507

Force options passed to fortran.

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 8090 byte(s)
Diff to previous 475

xemacs has been drafted to perform our indentation services

Revision 475 - (view) (annotate) - [select for diffs]
Modified Tue Apr 12 18:30:37 2005 UTC (20 years ago) by tim
File length: 8524 byte(s)
Diff to previous 246

destory atom type in fortran side

Revision 246 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
File length: 8422 byte(s)
Diff to previous 206

merging new_design branch into OOPSE-2.0

Revision 206 - (view) (annotate) - [select for diffs]
Added Thu Nov 4 20:51:23 2004 UTC (20 years, 5 months ago) by gezelter
File length: 2429 byte(s)

added new classes in progress

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