Revision 857 - (view) (annotate) - [select for diffs]
Modified Fri Nov 7 17:09:48 2003 UTC (21 years, 5 months ago) by mmeineke
File length: 7251 byte(s)
Diff to previous 855 , to selected 812

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

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 (21 years, 6 months ago) by mmeineke
File length: 7376 byte(s)
Diff to previous 847 , to selected 812

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

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 (21 years, 6 months ago) by tim
File length: 7377 byte(s)
Diff to previous 829 , to selected 812

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

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) - [selected]
Added Wed Oct 22 21:17:32 2003 UTC (21 years, 6 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.