[ViewVC] Log of: OpenMD/trunk/src/brains/Register.cpp

Revision 2011 - (view) (annotate) - [select for diffs]
Modified Wed Aug 6 19:27:37 2014 UTC (10 years, 8 months ago) by gezelter
File length: 5481 byte(s)
Diff to previous 1879

Added NPA integrator

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Modified Sun Jun 16 15:15:42 2013 UTC (11 years, 10 months ago) by gezelter
File length: 5357 byte(s)
Diff to previous 1782

MERGE OpenMD development 1783:1878 into trunk

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Modified Wed Aug 22 02:28:28 2012 UTC (12 years, 8 months ago) by gezelter
File length: 5356 byte(s)
Diff to previous 1604

MERGE OpenMD development branch 1465:1781 into trunk

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Modified Mon Aug 8 18:53:40 2011 UTC (13 years, 8 months ago) by jmichalk
File length: 6942 byte(s)
Diff to previous 1557

This commit should allow EADM simulations to be run on the cluster. Main additions include EADM_FF.hpp/cpp as well as a system dipole correlation option in DynamicProps.

Revision 1557 - (view) (annotate) - [select for diffs]
Modified Wed May 11 15:25:39 2011 UTC (13 years, 11 months ago) by kstocke1
File length: 6809 byte(s)
Diff to previous 1526

re-added SMIPD as ensemble keyword

Revision 1526 - (view) (annotate) - [select for diffs]
Modified Wed Nov 24 17:40:12 2010 UTC (14 years, 5 months ago) by kstocke1
File length: 6697 byte(s)
Diff to previous 1519

Completed SMIPD to Langevin Hull integrator name change

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Modified Tue Oct 26 14:27:28 2010 UTC (14 years, 6 months ago) by gezelter
File length: 6562 byte(s)
Diff to previous 1442

adding new NPTsz integrator (like NPTxyz, but locks x&y together).

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: 6432 byte(s)
Diff to previous 1390

Adding property set to svn entries

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Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
File length: 6432 byte(s)
Diff to previous 1297

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

Revision 1297 - (view) (annotate) - [select for diffs]
Modified Fri Sep 26 18:54:04 2008 UTC (16 years, 7 months ago) by skuang
File length: 6390 byte(s)
Diff to previous 1292

Only build SMIPDynamics and register it if we have qhull

Revision 1292 - (view) (annotate) - [select for diffs]
Modified Fri Sep 12 20:51:22 2008 UTC (16 years, 7 months ago) by chuckv
File length: 6328 byte(s)
Diff to previous 1269

fixed thermo bug

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: 6190 byte(s)
Diff to previous 1210

Adding infrastructure for Amber force field.

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Modified Wed Jan 23 03:45:33 2008 UTC (17 years, 3 months ago) by gezelter
File length: 6046 byte(s)
Diff to previous 1153

Removed older version of openbabel from our code.  We now have a
configure check to see if openbabel is installed and then we link to
the stuff we need.  Conversion to OOPSE's md format is handled by only
one application (atom2md), so most of the work went on there.
ElementsTable still needs some work to function in parallel.

Revision 1153 - (view) (annotate) - [select for diffs]
Modified Mon Jul 9 21:03:53 2007 UTC (17 years, 9 months ago) by chuckv
File length: 6905 byte(s)
Diff to previous 1084

Changes for MnM forcefield.

Revision 1084 - (view) (annotate) - [select for diffs]
Modified Fri Oct 20 15:40:46 2006 UTC (18 years, 6 months ago) by gezelter
File length: 6636 byte(s)
Diff to previous 1032

fixes for open babel

Revision 1032 - (view) (annotate) - [select for diffs]
Modified Fri Sep 1 19:16:02 2006 UTC (18 years, 8 months ago) by gezelter
File length: 6632 byte(s)
Diff to previous 1024

adding NgammaT integrator

Revision 1024 - (view) (annotate) - [select for diffs]
Modified Wed Aug 30 18:42:29 2006 UTC (18 years, 8 months ago) by tim
File length: 6399 byte(s)
Diff to previous 945

Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.

Revision 945 - (view) (annotate) - [select for diffs]
Modified Tue Apr 25 02:09:01 2006 UTC (19 years ago) by gezelter
File length: 6381 byte(s)
Diff to previous 895

Adding spherical boundary conditions to LD integrator

Revision 895 - (view) (annotate) - [select for diffs]
Modified Mon Mar 13 22:42:40 2006 UTC (19 years, 1 month ago) by tim
File length: 6181 byte(s)
Diff to previous 788

LangevinDynamics in progress

Revision 788 - (view) (annotate) - [select for diffs]
Modified Mon Dec 5 22:23:57 2005 UTC (19 years, 4 months ago) by gezelter
File length: 6013 byte(s)
Diff to previous 744

Adding handler for CLAY force field

Revision 744 - (view) (annotate) - [select for diffs]
Modified Wed Nov 16 21:20:11 2005 UTC (19 years, 5 months ago) by tim
File length: 5882 byte(s)
Diff to previous 728

register openbabel readers/writers

Revision 728 - (view) (annotate) - [select for diffs]
Modified Mon Nov 14 21:29:36 2005 UTC (19 years, 5 months ago) by chuckv
File length: 5045 byte(s)
Diff to previous 705

Sutton-Chen almost done. Just need to fix do_forces to use Sutton-Chen.

Revision 705 - (view) (annotate) - [select for diffs]
Modified Tue Nov 1 19:14:27 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 4832 byte(s)
Diff to previous 536

fixed a capitalization problem with NPT integrator initialization

Revision 536 - (view) (annotate) - [select for diffs]
Modified Thu May 19 04:28:26 2005 UTC (19 years, 11 months ago) by tim
File length: 4832 byte(s)
Diff to previous 514

adding NPAT and NPrT integrators

Revision 514 - (view) (annotate) - [select for diffs]
Modified Thu Apr 21 14:12:19 2005 UTC (20 years ago) by chrisfen
File length: 4576 byte(s)
Diff to previous 507

Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 4383 byte(s)
Diff to previous 487

xemacs has been drafted to perform our indentation services

Revision 487 - (view) (annotate) - [select for diffs]
Modified Tue Apr 12 22:33:50 2005 UTC (20 years ago) by tim
File length: 4364 byte(s)
Diff to previous 484

refactory lattice

Revision 484 - (view) (annotate) - [select for diffs]
Modified Tue Apr 12 21:58:09 2005 UTC (20 years ago) by tim
File length: 4456 byte(s)
Diff to previous 368

refactory LatticeFactory and LatticeCreator

Revision 368 - (view) (annotate) - [select for diffs]
Modified Fri Feb 18 15:58:55 2005 UTC (20 years, 2 months ago) by gezelter
File length: 4136 byte(s)
Diff to previous 246

Corrected filename collision for EAM on Mac OS X

Revision 246 - (view) (annotate) - [select for diffs]
Added Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
File length: 4130 byte(s)

merging new_design branch into OOPSE-2.0

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