[ViewVC] Log of: OpenMD/branches/development/samples/water/tip3p

Revision 1618 - (view) (annotate) - [select for diffs]
Modified Mon Sep 12 17:09:26 2011 UTC (13 years, 9 months ago) by gezelter
File length: 216692 byte(s)
Diff to previous 1465

Build fixes for qhull 2011, fixes for compilation with PGI.

Revision 1465 - (view) (annotate) - [select for diffs]
Modified Fri Jul 9 23:08:25 2010 UTC (14 years, 11 months ago) by chuckv
File length: 216712 byte(s)
Diff to previous 1390

Creating busticated version of OpenMD

Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 6 months ago) by gezelter
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 216712 byte(s)
Diff to previous 1195

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

Revision 1195 - (view) (annotate) - [select for diffs]
Modified Thu Dec 6 20:04:02 2007 UTC (17 years, 6 months ago) by cpuglis
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 216710 byte(s)
Diff to previous 1028

Many fixes for Charmm-type torsions.

Revision 1028 - (view) (annotate) - [select for diffs]
Modified Thu Aug 31 20:12:12 2006 UTC (18 years, 9 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 216710 byte(s)
Diff to previous 942

converted samples over to the OOPSE-4 file format

Fixed an MPI bug in thermodynamic integration

Revision 942 - (view) (annotate) - [select for diffs]
Modified Fri Apr 21 19:32:07 2006 UTC (19 years, 1 month ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 496 byte(s)
Diff to previous 790

Removed sqrt splines and shape stuff (doesn't work, so why was it in there?).  Changed some of the water samples to use shifted_force.  Probably should set the defaults to use the damped version now that we sped it up.

Revision 790 - (view) (annotate) - [select for diffs]
Modified Tue Dec 6 16:49:59 2005 UTC (19 years, 6 months ago) by tim
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 488 byte(s)
Diff to previous 643

remove deprecated keywords from samples

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Modified Tue Oct 4 19:32:58 2005 UTC (19 years, 8 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 521 byte(s)
Diff to previous 639

just some random changes when testing

Revision 639 - (view) (annotate) - [select for diffs]
Modified Wed Sep 28 18:47:01 2005 UTC (19 years, 8 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 522 byte(s)
Diff to previous 627

fixed some samples

Revision 627 - (view) (annotate) - [select for diffs]
Modified Mon Sep 26 14:27:53 2005 UTC (19 years, 8 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 521 byte(s)
Diff to previous 437

fixing up some samples

Revision 437 - (view) (annotate) - [select for diffs]
Modified Sat Mar 12 19:05:16 2005 UTC (20 years, 3 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 512 byte(s)
Diff to previous 431

added some samples

Revision 431 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 00:43:19 2005 UTC (20 years, 3 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 640 byte(s)
Diff to previous 423

fixed a bug in MPI restraints

Revision 423 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 19:11:02 2005 UTC (20 years, 3 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 611 byte(s)
Diff to previous 420

Oops...  MPI now builds...

Revision 420 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 16:27:16 2005 UTC (20 years, 3 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 611 byte(s)
Diff to previous 419

fixes to restraints

Revision 419 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 16:15:13 2005 UTC (20 years, 3 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 611 byte(s)
Diff to previous 417

fixing restraints

Revision 417 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 15:10:24 2005 UTC (20 years, 3 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 611 byte(s)
Diff to previous 230

First commit of the new restraints code

Revision 230 - (view) (annotate) - [select for diffs]
Modified Wed Dec 1 19:32:45 2004 UTC (20 years, 6 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 617 byte(s)
Diff to previous 223

fixed a sample

Revision 223 - (view) (annotate) - [select for diffs]
Modified Wed Nov 24 18:05:55 2004 UTC (20 years, 6 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 611 byte(s)
Diff to previous 222

oops...

Revision 222 - (view) (annotate) - [select for diffs]
Modified Tue Nov 23 22:50:17 2004 UTC (20 years, 6 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 617 byte(s)
Diff to previous 220

Back to normal... Oh... Restraints should work in parallel now

Revision 220 - (view) (annotate) - [select for diffs]
Modified Tue Nov 23 22:47:47 2004 UTC (20 years, 6 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 611 byte(s)
Diff to previous 216

just some testing changes, I'll return to the original on next commit

Revision 216 - (view) (annotate) - [select for diffs]
Modified Thu Nov 11 21:48:20 2004 UTC (20 years, 7 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 616 byte(s)
Diff to previous 212

working sample

Revision 212 - (view) (annotate) - [select for diffs]
Modified Thu Nov 11 21:46:02 2004 UTC (20 years, 7 months ago) by chrisfen
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 610 byte(s)
Diff to previous 2

Fun with ice

Revision 2 - (view) (annotate) - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (20 years, 8 months ago) by gezelter
Original Path: trunk/samples/water/tip3p_ice/tp3.md
File length: 512 byte(s)

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