Cutoff Groups for MPI

Revision 1203 - (view) (annotate) - [select for diffs]
Modified Thu May 27 18:59:17 2004 UTC (20 years, 1 month ago) by gezelter
File length: 2595 byte(s)
Diff to previous 1154

Cutoff group changes under MPI

Fixes to libmdtools to use the simplified cutoff stuff in the BASS library

Revision 1150 - (view) (annotate) - [select for diffs]
Modified Fri May 7 21:35:05 2004 UTC (20 years, 2 months ago) by gezelter
File length: 2581 byte(s)
Diff to previous 1144

Many changes to get group-based cutoffs to work

C++ pass groupList to fortran

Revision 1142 - (view) (annotate) - [select for diffs]
Modified Thu Apr 29 02:11:49 2004 UTC (20 years, 2 months ago) by tim
File length: 2522 byte(s)
Diff to previous 1136

fix an unmatched c/fortran interface

add center of mass of the molecule and massRation into atom class

Revision 999 - (view) (annotate) - [select for diffs]
Modified Fri Jan 30 15:01:09 2004 UTC (20 years, 5 months ago) by chrisfen
File length: 2465 byte(s)
Diff to previous 941

Substantial changes. OOPSE now has a working WATER.cpp forcefield and parser.
This involved changes to WATER.cpp and ForceFields amoung other files. One important
note: a hardwiring of LJ_rcut was made in calc_LJ_FF.F90. This will be removed on
the next commit...

Changes for adding direct charge-charge interactions (with switching function)

Revision 836 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 22:25:46 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 2372 byte(s)
Diff to previous 635

did a complete overhaul of how c calls fortran. All function pointers and fortran calls are rigidly typecast now.

Changes for SSD/E

Revision 631 - (view) (annotate) - [select for diffs]
Modified Thu Jul 17 19:25:51 2003 UTC (20 years, 11 months ago) by chuckv
File length: 1730 byte(s)
Diff to previous 626

Added massive changes for eam....

Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.

Revision 569 - (view) (annotate) - [select for diffs]
Modified Tue Jul 1 21:33:45 2003 UTC (21 years ago) by mmeineke
File length: 1459 byte(s)
Diff to previous 490

working on adding the box matrix to everything.

Bug fix in progress for NPT

Revision 483 - (view) (annotate) - [select for diffs]
Modified Wed Apr 9 04:06:43 2003 UTC (21 years, 3 months ago) by gezelter
File length: 1414 byte(s)
Diff to previous 463

fixes for NPT and NVT

Bug fixes for simulation module rewrites

Revision 461 - (view) (annotate) - [select for diffs]
Modified Sat Apr 5 02:45:39 2003 UTC (21 years, 3 months ago) by gezelter
File length: 1503 byte(s)
Diff to previous 460

bug fixes to fortran wrappers

Breaking c and fortran, c gets smarter, fortran gets dumber...

Revision 378 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 17:42:12 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 1248 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/fortranWrapDefines.hpp revision 377
Diff to previous 377

This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.

New OOPSE Tree