[ViewVC] Log of: OpenMD/trunk/src/rnemd/RNEMD.hpp

Revision 2046 - (view) (annotate) - [select for diffs]
Modified Tue Dec 2 22:11:04 2014 UTC (10 years, 4 months ago) by gezelter
File length: 7157 byte(s)
Diff to previous 1979

Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.

Revision 1979 - (view) (annotate) - [select for diffs]
Modified Sat Apr 5 20:56:01 2014 UTC (11 years ago) by gezelter
File length: 7258 byte(s)
Diff to previous 1903

* Changed the stdDev printouts in RNEMD stats to the 95% confidence intervals
* Added the ability to specify non-bonded constraints in a molecule
* Added the ability to do selection offsets in the pAngle staticProps module

Revision 1903 - (view) (annotate) - [select for diffs]
Modified Tue Jul 16 18:58:08 2013 UTC (11 years, 9 months ago) by gezelter
File length: 7252 byte(s)
Diff to previous 1879

Test to see if we can eliminate a bug in MPI runs involving RNEMD.

Revision 1879 - (view) (annotate) - [select for diffs]
Modified Sun Jun 16 15:15:42 2013 UTC (11 years, 10 months ago) by gezelter
File length: 7172 byte(s)
Diff to previous 1791

MERGE OpenMD development 1783:1878 into trunk

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Modified Fri Aug 31 16:48:50 2012 UTC (12 years, 8 months ago) by gezelter
File length: 5523 byte(s)
Diff to previous 1782

switched to a base accumulator to make the hidden function warnings
from the intel compiler go away.

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Modified Wed Aug 22 02:28:28 2012 UTC (12 years, 8 months ago) by gezelter
File length: 5519 byte(s)
Diff to previous 1776

MERGE OpenMD development branch 1465:1781 into trunk

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Modified Thu Aug 9 15:52:59 2012 UTC (12 years, 8 months ago) by gezelter
Original Path: branches/development/src/rnemd/RNEMD.hpp
File length: 5519 byte(s)
Diff to previous 1774

Fixes to mdParser to handle vector assignments, fixes for VelocityVerletIntegrator deleting rnemd_ when it doesn't exist yet.

Revision 1774 - (view) (annotate) - [select for diffs]
Modified Wed Aug 8 16:03:02 2012 UTC (12 years, 8 months ago) by gezelter
Original Path: branches/development/src/rnemd/RNEMD.hpp
File length: 5500 byte(s)
Diff to previous 1773

Cleaning up RNEMD log, adding XY area to Snapshot

Revision 1773 - (view) (annotate) - [select for diffs]
Modified Tue Aug 7 18:26:40 2012 UTC (12 years, 8 months ago) by gezelter
Original Path: branches/development/src/rnemd/RNEMD.hpp
File length: 5353 byte(s)
Diff to previous 1731

Adding new RNEMD options and output file format

Revision 1731 - (view) (annotate) - [select for diffs]
Modified Thu May 31 12:25:30 2012 UTC (12 years, 11 months ago) by gezelter
Original Path: branches/development/src/rnemd/RNEMD.hpp
File length: 5937 byte(s)
Copied from: branches/development/src/integrators/RNEMD.hpp revision 1730
Diff to previous 1730

Reorganized source directories, added RNEMD and flucQ blocks for
options parsing.

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Modified Wed May 30 17:19:13 2012 UTC (12 years, 11 months ago) by gezelter
Original Path: branches/development/src/integrators/RNEMD.hpp
File length: 5937 byte(s)
Diff to previous 1728

Fixed compilation issues

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Modified Wed May 30 16:07:03 2012 UTC (12 years, 11 months ago) by jmarr
Original Path: branches/development/src/integrators/RNEMD.hpp
File length: 5830 byte(s)
Diff to previous 1722

resolved

Revision 1722 - (view) (annotate) - [select for diffs]
Modified Thu May 24 14:23:40 2012 UTC (12 years, 11 months ago) by gezelter
Original Path: branches/development/src/integrators/RNEMD.hpp
File length: 5416 byte(s)
Diff to previous 1665

Merging Shenyu's RNEMD changes from openmd-1 into the development branch.

Revision 1665 - (view) (annotate) - [select for diffs]
Modified Tue Nov 22 20:38:56 2011 UTC (13 years, 5 months ago) by gezelter
Original Path: branches/development/src/integrators/RNEMD.hpp
File length: 4690 byte(s)
Diff to previous 1629

updated copyright notices

Revision 1629 - (view) (annotate) - [select for diffs]
Modified Wed Sep 14 21:15:17 2011 UTC (13 years, 7 months ago) by gezelter
Original Path: branches/development/src/integrators/RNEMD.hpp
File length: 4624 byte(s)
Diff to previous 1465

Merging changes from old branch into development branch

Revision 1465 - (view) (annotate) - [select for diffs]
Modified Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
Original Path: branches/development/src/integrators/RNEMD.hpp
File length: 4189 byte(s)
Diff to previous 1442

Creating busticated version of OpenMD

Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
Original Path: trunk/src/integrators/RNEMD.hpp
File length: 4189 byte(s)
Diff to previous 1390

Adding property set to svn entries

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/src/integrators/RNEMD.hpp
File length: 4189 byte(s)
Diff to previous 1368

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

Revision 1368 - (view) (annotate) - [select for diffs]
Modified Mon Oct 19 13:39:04 2009 UTC (15 years, 6 months ago) by skuang
Original Path: trunk/src/integrators/RNEMD.hpp
File length: 4147 byte(s)
Diff to previous 1350

added RNEMD scaling

Revision 1350 - (view) (annotate) - [select for diffs]
Modified Thu May 21 18:56:45 2009 UTC (15 years, 11 months ago) by gezelter
Original Path: trunk/src/integrators/RNEMD.hpp
File length: 3409 byte(s)
Diff to previous 1338

Parallel version of RNEMD

Revision 1338 - (view) (annotate) - [select for diffs]
Modified Thu Apr 23 18:22:30 2009 UTC (16 years ago) by skuang
Original Path: trunk/src/integrators/RNEMD.hpp
File length: 3475 byte(s)
Diff to previous 1332

Added a getStatus routine to check the temperatures

Revision 1332 - (view) (annotate) - [select for diffs]
Modified Thu Apr 2 17:25:59 2009 UTC (16 years, 1 month ago) by gezelter
Original Path: trunk/src/integrators/RNEMD.hpp
File length: 3386 byte(s)
Diff to previous 1331

fixed some bugs, added some logic to sort stuntdoubles

Revision 1331 - (view) (annotate) - [select for diffs]
Modified Thu Apr 2 16:04:52 2009 UTC (16 years, 1 month ago) by gezelter
Original Path: trunk/src/integrators/RNEMD.hpp
File length: 3387 byte(s)
Diff to previous 1330

Adding options to RNEMD for selecting particular StuntDoubles

Revision 1330 - (view) (annotate) - [select for diffs]
Modified Thu Mar 19 21:03:36 2009 UTC (16 years, 1 month ago) by skuang
Original Path: trunk/src/integrators/RNEMD.hpp
File length: 3172 byte(s)
Diff to previous 1329

Added handlers to Integrator to call RNEMD at the right times.  Added initialization
to RNEMD to make sure values from the MD file are available.

Revision 1329 - (view) (annotate) - [select for diffs]
Added Sat Mar 14 01:23:53 2009 UTC (16 years, 1 month ago) by gezelter
Original Path: trunk/src/integrators/RNEMD.hpp
File length: 3165 byte(s)

Adding RNEMD

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