new rattle algorithm is working

Revision 1129 - (view) (annotate) - [select for diffs]
Modified Thu Apr 22 03:29:30 2004 UTC (20 years, 2 months ago) by tim
File length: 8415 byte(s)
Diff to previous 1097

fixed two bugs in MPI version of InitfromFile and one unmatch MPI command in DumpWriter

Changes for RigidBody dynamics (Somewhat extensive)

Revision 857 - (view) (annotate) - [select for diffs]
Modified Fri Nov 7 17:09:48 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 8249 byte(s)
Diff to previous 837

moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.

add chi and eta to the comment line of dump file.

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: 7796 byte(s)
Diff to previous 780

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.

Converted NPTf to work with the NPT base class.

Removed NPTfm and NPTim from cvs

Revision 778 - (view) (annotate) - [select for diffs]
Added Fri Sep 19 20:00:27 2003 UTC (20 years, 9 months ago) by mmeineke
File length: 7719 byte(s)

added NPT base class. NPTi is up to date. NPTf is not.