[ViewVC] Log of: OpenMD/branches/development/samples/water/spce/spce.md

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Modified Thu Jun 6 15:43:35 2013 UTC (12 years, 1 month ago) by gezelter
File length: 56053 byte(s)
Diff to previous 1820

New electrostatic method, starting to do some performance tuning.

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Modified Tue Dec 18 16:23:13 2012 UTC (12 years, 7 months ago) by gezelter
File length: 56053 byte(s)
Diff to previous 1761

New electrostatic bug fixes.

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Modified Fri Jun 22 20:01:37 2012 UTC (13 years ago) by gezelter
File length: 56049 byte(s)
Diff to previous 1635

fixes for fluctuating charges

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Modified Thu Sep 15 16:24:03 2011 UTC (13 years, 10 months ago) by gezelter
File length: 56081 byte(s)
Diff to previous 1618

cleaning up the development branch a bit, removing cruft, etc.

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Modified Mon Sep 12 17:09:26 2011 UTC (13 years, 10 months ago) by gezelter
File length: 56116 byte(s)
Diff to previous 1465

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

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Modified Fri Jul 9 23:08:25 2010 UTC (15 years ago) by chuckv
File length: 56089 byte(s)
Diff to previous 1390

Creating busticated version of OpenMD

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Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 7 months ago) by gezelter
Original Path: trunk/samples/water/spce/spce.md
File length: 56089 byte(s)
Diff to previous 1028

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

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Modified Thu Aug 31 20:12:12 2006 UTC (18 years, 10 months ago) by chrisfen
Original Path: trunk/samples/water/spce/spce.md
File length: 56084 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, 3 months ago) by chrisfen
Original Path: trunk/samples/water/spce/spce.md
File length: 535 byte(s)
Diff to previous 941

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 941 - (view) (annotate) - [select for diffs]
Modified Fri Apr 21 03:19:52 2006 UTC (19 years, 3 months ago) by chrisfen
Original Path: trunk/samples/water/spce/spce.md
File length: 533 byte(s)
Diff to previous 878

Electrosplines added...

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Modified Wed Feb 1 20:54:46 2006 UTC (19 years, 5 months ago) by chrisfen
Original Path: trunk/samples/water/spce/spce.md
File length: 576 byte(s)
Diff to previous 790

Changes to cutoff radius setting to a more logical procedure - still may change...

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Modified Tue Dec 6 16:49:59 2005 UTC (19 years, 7 months ago) by tim
Original Path: trunk/samples/water/spce/spce.md
File length: 601 byte(s)
Diff to previous 742

remove deprecated keywords from samples

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Modified Wed Nov 16 19:57:09 2005 UTC (19 years, 8 months ago) by chrisfen
Original Path: trunk/samples/water/spce/spce.md
File length: 617 byte(s)
Diff to previous 738

just some parameters

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Modified Tue Nov 15 19:03:39 2005 UTC (19 years, 8 months ago) by chrisfen
Original Path: trunk/samples/water/spce/spce.md
File length: 628 byte(s)
Diff to previous 736

just playing

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Modified Tue Nov 15 16:37:51 2005 UTC (19 years, 8 months ago) by chrisfen
Original Path: trunk/samples/water/spce/spce.md
File length: 630 byte(s)
Diff to previous 718

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

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Modified Tue Nov 8 13:31:08 2005 UTC (19 years, 8 months ago) by chrisfen
Original Path: trunk/samples/water/spce/spce.md
File length: 598 byte(s)
Diff to previous 715

Just testing...

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Modified Thu Nov 3 23:11:39 2005 UTC (19 years, 8 months ago) by chrisfen
Original Path: trunk/samples/water/spce/spce.md
File length: 571 byte(s)
Diff to previous 693

mmm...  damped shifted force...

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Modified Sun Oct 23 21:06:42 2005 UTC (19 years, 9 months ago) by chrisfen
Original Path: trunk/samples/water/spce/spce.md
File length: 515 byte(s)
Diff to previous 639

reaction field now works for charges

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Modified Wed Sep 28 18:47:01 2005 UTC (19 years, 9 months ago) by chrisfen
Original Path: trunk/samples/water/spce/spce.md
File length: 504 byte(s)
Diff to previous 627

fixed some samples

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Modified Mon Sep 26 14:27:53 2005 UTC (19 years, 9 months ago) by chrisfen
Original Path: trunk/samples/water/spce/spce.md
File length: 503 byte(s)
Diff to previous 2

fixing up some samples

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Added Fri Sep 24 04:16:43 2004 UTC (20 years, 9 months ago) by gezelter
Original Path: trunk/samples/water/spce/spce.md
File length: 494 byte(s)

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