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root/group/trunk/OOPSE/libmdtools/NPTxyz.cpp
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: 7230 byte(s)
Diff to previous 857 
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: 7251 byte(s)
Diff to previous 855 
moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.
Revision 855 - (view) (annotate) - [select for diffs]
Modified Thu Nov 6 22:01:37 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 7400 byte(s)
Diff to previous 853 
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: 7376 byte(s)
Diff to previous 847 
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
Revision 847 - (view) (annotate) - [select for diffs]
Modified Fri Oct 31 18:28:52 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 7382 byte(s)
Diff to previous 837 
added template stuff to the Maikefile template

little changes to some printf format statements
Revision 837 - (view) (annotate) - [select for diffs]
Modified Wed Oct 29 00:19:10 2003 UTC (20 years, 8 months ago) by tim
File length: 7377 byte(s)
Diff to previous 829 
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: 6666 byte(s)
Diff to previous 812 
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 812 - (view) (annotate) - [select for diffs]
Added Wed Oct 22 21:17:32 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 6665 byte(s) 
added a new NPT integrator, NPTxyz. It scales the x, y, and z direction sepeartely. no box skew allowed.

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