found a bug. Unit vectors were not being updated

Revision 590 - (view) (annotate) - [select for diffs]
Modified Thu Jul 10 22:15:53 2003 UTC (21 years ago) by mmeineke
File length: 9266 byte(s)
Diff to previous 588

fixed some bugs

Bunch of 1-d array -> 2-d array stuff

Revision 586 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 22:14:06 2003 UTC (21 years ago) by mmeineke
File length: 8082 byte(s)
Diff to previous 574

Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.

NPTi

Revision 572 - (view) (annotate) - [select for diffs]
Modified Wed Jul 2 21:26:55 2003 UTC (21 years ago) by mmeineke
File length: 8815 byte(s)
Diff to previous 569

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

working on adding the box matrix to everything.

Revision 568 - (view) (annotate) - [select for diffs]
Modified Mon Jun 30 22:04:01 2003 UTC (21 years ago) by mmeineke
File length: 7221 byte(s)
Diff to previous 490

Updated the ChangeLog, and Converted most of the SImInfo to use non-Isotropic
boxes. wrapVector needs to be finished.

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: 3791 byte(s)
Diff to previous 482

fixes for NPT and NVT

It works (kinda)...

Revision 474 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 21:42:19 2003 UTC (21 years, 3 months ago) by gezelter
File length: 3885 byte(s)
Diff to previous 469

Fixes for NPT and NVT

bug fixes

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: 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 (21 years, 3 months ago) by gezelter
File length: 1972 byte(s)
Diff to previous 443

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 (21 years, 3 months ago) by chuckv
File length: 1676 byte(s)
Diff to previous 439

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 (21 years, 3 months ago) by chuckv
File length: 1680 byte(s)
Diff to previous 424

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 (21 years, 3 months ago) by mmeineke
File length: 1607 byte(s)
Diff to previous 402

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 (21 years, 3 months ago) by gezelter
File length: 1561 byte(s)
Diff to previous 393

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 (21 years, 3 months ago) by mmeineke
File length: 1533 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/SimInfo.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