MERGE OpenMD trunk changes 1803:1811 into development branch

Revision 1640 - (view) (annotate) - [select for diffs]
Modified Sat Sep 24 20:20:21 2011 UTC (13 years, 7 months ago) by gezelter
File length: 35929 byte(s)
Diff to previous 1583

removing cruft from build system

Bug squashing

Revision 1544 - (view) (annotate) - [select for diffs]
Modified Fri Mar 18 19:31:52 2011 UTC (14 years, 1 month ago) by gezelter
File length: 35923 byte(s)
Diff to previous 1465

More modifications for paralllel rewrite

Creating busticated version of OpenMD

Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path: trunk/samples/argon/500.md
File length: 35875 byte(s)
Diff to previous 1289

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

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

Revision 1131 - (view) (annotate) - [select for diffs]
Modified Wed May 2 00:18:08 2007 UTC (18 years ago) by chrisfen
Original Path: trunk/samples/argon/500.md
File length: 60127 byte(s)
Diff to previous 1070

fixed a bug where the pressure tensor wouldn't update for atoms in the switching region when # of atoms in a group = 1

fixed a few bugs

Revision 1028 - (view) (annotate) - [select for diffs]
Modified Thu Aug 31 20:12:12 2006 UTC (18 years, 8 months ago) by chrisfen
Original Path: trunk/samples/argon/500.md
File length: 60125 byte(s)
Diff to previous 940

converted samples over to the OOPSE-4 file format

Fixed an MPI bug in thermodynamic integration

splined up sticky

Revision 938 - (view) (annotate) - [select for diffs]
Modified Mon Apr 17 21:49:12 2006 UTC (19 years ago) by gezelter
Original Path: trunk/samples/argon/500.md
File length: 368 byte(s)
Diff to previous 937

Many performance improvements

added a cubic spline to switcheroo

Revision 790 - (view) (annotate) - [select for diffs]
Modified Tue Dec 6 16:49:59 2005 UTC (19 years, 5 months ago) by tim
Original Path: trunk/samples/argon/500.md
File length: 368 byte(s)
Diff to previous 736

remove deprecated keywords from samples

just playing around - we need to refresh all the samples sometime soon...

Revision 723 - (view) (annotate) - [select for diffs]
Modified Fri Nov 11 15:21:05 2005 UTC (19 years, 5 months ago) by chrisfen
Original Path: trunk/samples/argon/500.md
File length: 384 byte(s)
Diff to previous 594

playing with switching functions

Equilibrated the sample

Revision 2 - (view) (annotate) - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (20 years, 7 months ago) by gezelter
Original Path: trunk/samples/argon/500.md
File length: 291 byte(s)

Import of OOPSE v. 2.0