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

Revision 1697 - (view) (annotate) - [select for diffs]
Modified Fri Mar 16 21:17:36 2012 UTC (13 years, 1 month ago) by skuang
File length: 5416 byte(s)
Diff to previous 1604

vss-rnemd

Revision 1604 - (view) (annotate) - [select for diffs]
Modified Mon Aug 8 18:53:40 2011 UTC (13 years, 8 months ago) by jmichalk
File length: 4624 byte(s)
Diff to previous 1561

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 1561 - (view) (annotate) - [select for diffs]
Modified Wed May 11 19:04:40 2011 UTC (13 years, 11 months ago) by gezelter
File length: 4304 byte(s)
Diff to previous 1560

replaced debugging statements with calls to simError()
code reformatting for readability

Revision 1560 - (view) (annotate) - [select for diffs]
Modified Wed May 11 17:55:32 2011 UTC (13 years, 11 months ago) by skuang
File length: 4323 byte(s)
Diff to previous 1442

option binShift enables bin division shifts Lz/2N
option output3DTemp enables x,y,z dimensional temperature recording
disables angular momentum exchange for swapping algorithm
fixed a bug for swapping MPI code

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: 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
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
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
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
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
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
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
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
File length: 3165 byte(s)

Adding RNEMD

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