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
File length: 5937 byte(s)
Copied from: branches/development/src/integrators/RNEMD.hpp revision 1730
Diff to previous 1730 , to selected 1773

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

Fixed compilation issues

Revision 1728 - (view) (annotate) - [select for diffs]
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 , to selected 1773

resolved

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 , to selected 1773

updated copyright notices

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 , to selected 1773

Creating busticated version of OpenMD

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 , to selected 1773

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

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 , to selected 1773

Parallel version of RNEMD

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 , to selected 1773

fixed some bugs, added some logic to sort stuntdoubles

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 , to selected 1773

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.

Adding RNEMD