It works (kinda)...

Revision 474 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 21:42:19 2003 UTC (22 years ago) by gezelter
File length: 3885 byte(s)
Diff to previous 469 , to selected 458

Fixes for NPT and NVT

bug fixes

Revision 463 - (view) (annotate) - [select for diffs]
Modified Sat Apr 5 03:39:25 2003 UTC (22 years, 1 month ago) by gezelter
File length: 3758 byte(s)
Diff to previous 458

Bug fixes for simulation module rewrites

Changes for Extended System

Revision 457 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 19:16:11 2003 UTC (22 years, 1 month ago) by gezelter
File length: 1972 byte(s)
Diff to previous 443 , to selected 458

Fixes for ExtendedSystem

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

Revision 441 - (view) (annotate) - [select for diffs]
Modified Tue Apr 1 16:50:14 2003 UTC (22 years, 1 month ago) by chuckv
File length: 1676 byte(s)
Diff to previous 439 , to selected 458

more bug fixes....

Fixed bug with pot_local not zeroed.

Revision 438 - (view) (annotate) - [select for diffs]
Modified Mon Mar 31 21:50:59 2003 UTC (22 years, 1 month ago) by chuckv
File length: 1680 byte(s)
Diff to previous 424 , to selected 458

Fixes in MPI force calc and in Trappe_Ex parsing.

fixing some compile time bugs

Revision 420 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 17:32:03 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 1607 byte(s)
Diff to previous 402 , to selected 458

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

fixed an mpi include bug in THermo.cpp

Revision 394 - (view) (annotate) - [select for diffs]
Modified Mon Mar 24 21:55:34 2003 UTC (22 years, 1 month ago) by gezelter
File length: 1561 byte(s)
Diff to previous 393 , to selected 458

electrostatic changes for dipole / RF separation

little bug fixes here and there

Revision 378 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 17:42:12 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 1533 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/SimInfo.cpp revision 377
Diff to previous 377 , to selected 458

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