added the following parameters to BASS:
   * useInitialExtendedSystemState
   * orthoBoxTolerance
   * useIntiTime => useInitialTime

Revision 853 - (view) (annotate) - [select for diffs]
Modified Thu Nov 6 19:11:38 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 6154 byte(s)
Diff to previous 837

did a merge by hand from the new-templateless branch to the main trunk.

bug Fixes include:
  * fixed the switching function from ortho to non-ortho box.
         !!!!! THis was responsible for all of the sudden deaths we saw.
  * some formating in the string when we write out the extended system state.
  * added NPT.cpp to the makefile.in

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

Revision 778 - (view) (annotate) - [select for diffs]
Modified Fri Sep 19 20:00:27 2003 UTC (20 years, 9 months ago) by mmeineke
File length: 5557 byte(s)
Diff to previous 769

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

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Revision 768 - (view) (annotate) - [select for diffs]
Modified Wed Sep 17 14:22:15 2003 UTC (20 years, 9 months ago) by mmeineke
File length: 6090 byte(s)
Diff to previous 763

fixed NPTi to now work with constraints.

add conserved quantity to statWriter
fix bug of vector wrapping at NPTi

Revision 746 - (view) (annotate) - [select for diffs]
Modified Thu Sep 4 21:48:35 2003 UTC (20 years, 10 months ago) by mmeineke
File length: 4234 byte(s)
Diff to previous 658

added resetTime to the Global namespace.

added ability to reset the integrators in the NVT and NPT family.

 Added Z constraint.

Revision 645 - (view) (annotate) - [select for diffs]
Modified Tue Jul 22 19:54:52 2003 UTC (20 years, 11 months ago) by tim
File length: 4071 byte(s)
Diff to previous 600

*** empty log message ***

Fixes for get and set routines in Atom and DirectionalAtom

Revision 565 - (view) (annotate) - [select for diffs]
Modified Tue Jun 24 22:51:57 2003 UTC (21 years ago) by gezelter
File length: 4470 byte(s)
Diff to previous 561

Fixes to NVT.  Check them!

Most of the integrator and NVT seem to be working now.

Revision 560 - (view) (annotate) - [select for diffs]
Added Fri Jun 20 16:49:33 2003 UTC (21 years ago) by gezelter
File length: 5162 byte(s)

NVT additions