fixed some bugs

Revision 588 - (view) (annotate) - [select for diffs]
Modified Thu Jul 10 17:10:56 2003 UTC (21 years ago) by gezelter
File length: 8409 byte(s)
Diff to previous 582

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

adding in dan's NPT stuff

Revision 574 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 20:56:10 2003 UTC (21 years ago) by gezelter
File length: 8632 byte(s)
Diff to previous 572

NPTi

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

Revision 486 - (view) (annotate) - [select for diffs]
Modified Thu Apr 10 16:22:00 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 8503 byte(s)
Diff to previous 484

fixed a bug in symplectic, where presure was only being calculated the first time through.

Added volume and enthalpy to status file

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: 8045 byte(s)
Diff to previous 479

fixes for NPT and NVT

fixes for NVT

Revision 477 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 14:34:30 2003 UTC (21 years, 3 months ago) by gezelter
File length: 7255 byte(s)
Diff to previous 475

dt/2 fix in nvt

Changes to integrate the NVT and NPT ensembles

Revision 468 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 16:56:38 2003 UTC (21 years, 3 months ago) by gezelter
File length: 7182 byte(s)
Diff to previous 458

Many fixes to add extended system

Changes for Extended System

Revision 454 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 01:57:11 2003 UTC (21 years, 3 months ago) by gezelter
File length: 7086 byte(s)
Diff to previous 447

changes for extended system code

fixed some small things with simError.h

Revision 445 - (view) (annotate) - [select for diffs]
Modified Thu Apr 3 19:58:24 2003 UTC (21 years, 3 months ago) by gezelter
File length: 7370 byte(s)
Diff to previous 444

Added NVT file (very broken for now)

Changed Readme, added some files

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: 7394 byte(s)
Diff to previous 428

Fixes in MPI force calc and in Trappe_Ex parsing.

fixed the compile time bugs, Source builds and links

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: 7041 byte(s)
Diff to previous 403

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

Fixes for Parallel thermalization

Revision 402 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 14:55:50 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 6613 byte(s)
Diff to previous 401

fixed an mpi include bug in THermo.cpp

Fixed bugs with calculation of potential energy and temperature.

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: 5643 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/Thermo.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