Revision 621 - (view) (annotate) - [select for diffs]
Modified Wed Jul 16 02:11:02 2003 UTC (20 years, 11 months ago) by gezelter
File length: 2627 byte(s)
Diff to previous 597

more fixes for box changes

found a bug. Unit vectors were not being updated

Revision 572 - (view) (annotate) - [select for diffs]
Modified Wed Jul 2 21:26:55 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 2606 byte(s)
Diff to previous 561

fixed the bugs introduced by switching the periodic box to a matrix

Most of the integrator and NVT seem to be working now.

Revision 484 - (view) (annotate) - [select for diffs]
Modified Wed Apr 9 13:59:35 2003 UTC (21 years, 2 months ago) by gezelter
File length: 2564 byte(s)
Diff to previous 479

Added volume and enthalpy to status file

fixes for NVT

Revision 472 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 21:16:35 2003 UTC (21 years, 2 months ago) by mmeineke
File length: 2966 byte(s)
Diff to previous 447

doing some testing in sticky through Symplectic.

fixed some small things with simError.h

Revision 443 - (view) (annotate) - [select for diffs]
Modified Wed Apr 2 22:19:03 2003 UTC (21 years, 2 months ago) by mmeineke
File length: 2904 byte(s)
Diff to previous 438

dipoles mostly work, but there is a memory leak somewhere.

Fixes in MPI force calc and in Trappe_Ex parsing.

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: 2519 byte(s)
Diff to previous 424

fixed the compile time bugs, Source builds and links

fixing some compile time bugs

Revision 423 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 20:12:15 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 2502 byte(s)
Diff to previous 420

I have implemeted Molecules everywhere I could remember to.
will now attempt to compile.

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 393 - (view) (annotate) - [select for diffs]
Modified Mon Mar 24 18:33:51 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 1919 byte(s)
Diff to previous 389

little bug fixes here and there

fixed bug where short range interactions were not being calculated.

removed some debug print statements

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: 1820 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/ForceFields.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.

New OOPSE Tree