Fixed Thermodynamic integration code.

Revision 1167 - (view) (annotate) - [select for diffs]
Modified Wed May 12 16:38:45 2004 UTC (20 years, 1 month ago) by tim
File length: 14175 byte(s)
Diff to previous 1136

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

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

Revision 1097 - (view) (annotate) - [select for diffs]
Modified Mon Apr 12 20:32:20 2004 UTC (20 years, 2 months ago) by gezelter
File length: 14176 byte(s)
Diff to previous 1046

Changes for RigidBody dynamics (Somewhat extensive)

single version of energy minimization is working.

Revision 878 - (view) (annotate) - [select for diffs]
Modified Fri Dec 12 15:42:13 2003 UTC (20 years, 6 months ago) by gezelter
File length: 12321 byte(s)
Diff to previous 829

Changes for gradients (to do minimizations)

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.

Revision 788 - (view) (annotate) - [select for diffs]
Modified Thu Sep 25 21:17:16 2003 UTC (20 years, 9 months ago) by mmeineke
File length: 8913 byte(s)
Diff to previous 787

fixed some additional remarks from icc -w3 (extra verbose output)

cleaned things with gcc -Wall and g++ -Wall

Revision 690 - (view) (annotate) - [select for diffs]
Modified Tue Aug 12 21:44:06 2003 UTC (20 years, 10 months ago) by mmeineke
File length: 8918 byte(s)
Diff to previous 689

fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.

debugging globals

Revision 670 - (view) (annotate) - [select for diffs]
Modified Thu Aug 7 21:47:18 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 8744 byte(s)
Diff to previous 599

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

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: 4848 byte(s)
Diff to previous 414

found a bug. Unit vectors were not being updated

the skeleton for making the molecules is in place. ForceField needs to be updated next.

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: 4896 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/DirectionalAtom.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