Revision 1187 - (view) (annotate) - [select for diffs]
Modified Sat May 22 18:16:18 2004 UTC (20 years, 1 month ago) by chrisfen
File length: 2210 byte(s)
Diff to previous 1167 , to selected 377

Fixed Thermodynamic integration code.

get rid of rc and massratio from simState, creat cutoff group forevery atom
which does not belong to
cutoff group defined at mdl file

Revision 1150 - (view) (annotate) - [select for diffs]
Modified Fri May 7 21:35:05 2004 UTC (20 years, 2 months ago) by gezelter
File length: 2458 byte(s)
Diff to previous 1136 , to selected 377

Many changes to get group-based cutoffs to work

add center of mass of the molecule and massRation into atom class

Revision 1126 - (view) (annotate) - [select for diffs]
Modified Tue Apr 20 05:39:38 2004 UTC (20 years, 2 months ago) by tim
File length: 2144 byte(s)
Diff to previous 1118 , to selected 377

DUMP2XYZ 0.99 version

new implement of quickLate using visitor and composite pattern

Revision 1113 - (view) (annotate) - [select for diffs]
Modified Thu Apr 15 16:18:26 2004 UTC (20 years, 2 months ago) by tim
File length: 2057 byte(s)
Diff to previous 1097 , to selected 377

fix whole bunch of bugs :-)

Changes for RigidBody dynamics (Somewhat extensive)

Revision 999 - (view) (annotate) - [select for diffs]
Modified Fri Jan 30 15:01:09 2004 UTC (20 years, 5 months ago) by chrisfen
File length: 6338 byte(s)
Diff to previous 878 , to selected 377

Substantial changes. OOPSE now has a working WATER.cpp forcefield and parser.
This involved changes to WATER.cpp and ForceFields amoung other files. One important
note: a hardwiring of LJ_rcut was made in calc_LJ_FF.F90. This will be removed on
the next commit...

Changes for gradients (to do minimizations)

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: 5927 byte(s)
Diff to previous 802 , to selected 377

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.

Contiuned work on staticProps. should be in a position where it will compile and run first runs.

Revision 689 - (view) (annotate) - [select for diffs]
Modified Tue Aug 12 19:56:49 2003 UTC (20 years, 11 months ago) by tim
File length: 6185 byte(s)
Diff to previous 670 , to selected 377

debugging globals

switched SimInfo to use a system configuration from SimState rather than arrays from Atom

Revision 669 - (view) (annotate) - [select for diffs]
Modified Thu Aug 7 00:47:33 2003 UTC (20 years, 11 months ago) by chuckv
File length: 7711 byte(s)
Diff to previous 631 , to selected 377

Bug fixes for eam...

Added massive changes for eam....

Revision 611 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 17:10:50 2003 UTC (20 years, 11 months ago) by gezelter
File length: 7429 byte(s)
Diff to previous 599 , to selected 377

Fixing  pressure tensor

added get and set routines to Atom and DirectionalAtom

Revision 597 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 21:28:54 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 7048 byte(s)
Diff to previous 413 , to selected 377

found a bug. Unit vectors were not being updated

fixed a couple of the "static" bugs in  Atom and Exclude

Revision 409 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 21:04:38 2003 UTC (21 years, 3 months ago) by gezelter
File length: 7436 byte(s)
Diff to previous 393 , to selected 377

Make Atom.cpp able to add and delete ranges of atoms

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: 8651 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/Atom.hpp 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