[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, 2 months ago) by skuang
File length: 5416 byte(s)
Diff to previous 1604 , to selected 1350

vss-rnemd

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Modified Mon Aug 8 18:53:40 2011 UTC (13 years, 9 months ago) by jmichalk
File length: 4624 byte(s)
Diff to previous 1561 , to selected 1350

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.

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Modified Wed May 11 19:04:40 2011 UTC (14 years ago) by gezelter
File length: 4304 byte(s)
Diff to previous 1560 , to selected 1350

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

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Modified Wed May 11 17:55:32 2011 UTC (14 years ago) by skuang
File length: 4323 byte(s)
Diff to previous 1442 , to selected 1350

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 (15 years ago) by gezelter
File length: 4189 byte(s)
Diff to previous 1390 , to selected 1350

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: 4189 byte(s)
Diff to previous 1368 , to selected 1350

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, 7 months ago) by skuang
File length: 4147 byte(s)
Diff to previous 1350

added RNEMD scaling

Revision 1350 - (view) (annotate) - [selected]
Modified Thu May 21 18:56:45 2009 UTC (16 years 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, 1 month ago) by skuang
File length: 3475 byte(s)
Diff to previous 1332 , to selected 1350

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 , to selected 1350

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 , to selected 1350

Adding options to RNEMD for selecting particular StuntDoubles

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Modified Thu Mar 19 21:03:36 2009 UTC (16 years, 2 months ago) by skuang
File length: 3172 byte(s)
Diff to previous 1329 , to selected 1350

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, 2 months ago) by gezelter
File length: 3165 byte(s)
Diff to selected 1350

Adding RNEMD

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