MERGE OpenMD development branch 1465:1781 into trunk

Revision 1563 - (view) (annotate) - [select for diffs]
Modified Wed May 18 19:27:54 2011 UTC (14 years ago) by gezelter
File length: 101118 byte(s)
Diff to previous 1526

Matched default Charges for OH and HO (Hydroxyl) to the values from
OPLS paper.

Completed SMIPD to Langevin Hull integrator name change

Revision 1418 - (view) (annotate) - [select for diffs]
Modified Thu Mar 25 20:44:11 2010 UTC (15 years, 2 months ago) by gezelter
File length: 101046 byte(s)
Diff to previous 1414

new params

Added some missing bend and torsion types

Revision 1363 - (view) (annotate) - [select for diffs]
Modified Tue Sep 8 19:12:52 2009 UTC (15 years, 8 months ago) by gezelter
File length: 100872 byte(s)
Diff to previous 1289

Adding alternate water models to Amber parameters.  The approved model
for Amber is still TIP3P, but if you want reasonable water dynamics,
you need SPC/E.  OOPSE/OpenMD will now give you the choice.

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

Revision 1278 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 12:36:39 2008 UTC (16 years, 10 months ago) by gezelter
File length: 101044 byte(s)
Diff to previous 1270

fixed some incorrect types

Adding infrastructure for Amber force field