[ViewVC] Log of: group/trunk/OOPSE/libmdtools/TraPPE

Revision 829 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 16:03:37 2003 UTC (20 years, 8 months ago) by gezelter
File length: 40855 byte(s)
Diff to previous 542

replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.

Revision 542 - (view) (annotate) - [select for diffs]
Modified Fri May 30 21:31:48 2003 UTC (21 years, 1 month ago) by mmeineke
File length: 40852 byte(s)
Diff to previous 493

currently modifiying Symplectic to become the basic integrator.

Revision 493 - (view) (annotate) - [select for diffs]
Modified Mon Apr 14 19:03:38 2003 UTC (21 years, 2 months ago) by mmeineke
File length: 40525 byte(s)
Diff to previous 463

added Ghost bends to the TraPPE_Ex forceField

Revision 463 - (view) (annotate) - [select for diffs]
Modified Sat Apr 5 03:39:25 2003 UTC (21 years, 3 months ago) by gezelter
File length: 40525 byte(s)
Diff to previous 451

Bug fixes for simulation module rewrites

Revision 451 - (view) (annotate) - [select for diffs]
Modified Thu Apr 3 22:01:29 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 40578 byte(s)
Diff to previous 447

fixed a possible call before initialize bug.

Revision 447 - (view) (annotate) - [select for diffs]
Modified Thu Apr 3 20:21:54 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 40571 byte(s)
Diff to previous 442

fixed some small things with simError.h

Revision 442 - (view) (annotate) - [select for diffs]
Modified Wed Apr 2 15:01:06 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 40590 byte(s)
Diff to previous 438

Fixed a bug where MPI was not getting the proper atomIdents.

Revision 438 - (view) (annotate) - [select for diffs]
Modified Mon Mar 31 21:50:59 2003 UTC (21 years, 3 months ago) by chuckv
File length: 40399 byte(s)
Diff to previous 434

Fixes in MPI force calc and in Trappe_Ex parsing.

Revision 434 - (view) (annotate) - [select for diffs]
Modified Fri Mar 28 19:30:59 2003 UTC (21 years, 3 months ago) by chuckv
File length: 40380 byte(s)
Diff to previous 433

mpi fixes and debugging mpi read write from file.

Revision 433 - (view) (annotate) - [select for diffs]
Modified Fri Mar 28 15:28:53 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 40878 byte(s)
Diff to previous 428

fixed long range interactions in Trappe

Revision 428 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 21:07:14 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 40853 byte(s)
Diff to previous 421

fixed the compile time bugs, Source builds and links

Revision 421 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 17:55:20 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 40831 byte(s)
Diff to previous 420

finished conversion of TraPPE_ExFF to use Molecule

Revision 420 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 17:32:03 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 42230 byte(s)
Diff to previous 394

LJ_FF has been converted to the new Molecule model. TraPPE_Ex is currently being updated.
SimSetups routines are writtten, but not yet called.

Revision 394 - (view) (annotate) - [select for diffs]
Modified Mon Mar 24 21:55:34 2003 UTC (21 years, 3 months ago) by gezelter
File length: 41030 byte(s)
Diff to previous 388

electrostatic changes for dipole / RF separation

Revision 388 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 22:11:50 2003 UTC (21 years, 3 months ago) by chuckv
File length: 41097 byte(s)
Diff to previous 378

various write statements for debugging

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: 41097 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/TraPPE_ExFF.cpp 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.

Revision 377 - (view) (annotate) - [select for diffs]
Added Fri Mar 21 17:42:12 2003 UTC (21 years, 3 months ago) by mmeineke
Original Path: branches/mmeineke/OOPSE/libmdtools/TraPPE_ExFF.cpp
File length: 41097 byte(s)

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