Revision 596 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 15:04:55 2003 UTC (21 years, 9 months ago) by gezelter
File length: 7115 byte(s)
Diff to previous 594

Working on NPTim

working on som integrator bugs

Revision 588 - (view) (annotate) - [select for diffs]
Modified Thu Jul 10 17:10:56 2003 UTC (21 years, 9 months ago) by gezelter
File length: 4650 byte(s)
Diff to previous 586

Bunch of 1-d array -> 2-d array stuff

Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.

Revision 576 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 21:10:16 2003 UTC (21 years, 9 months ago) by gezelter
File length: 4573 byte(s)
Diff to previous 574

*** empty log message ***

NPTi

Revision 565 - (view) (annotate) - [select for diffs]
Modified Tue Jun 24 22:51:57 2003 UTC (21 years, 10 months ago) by gezelter
File length: 3607 byte(s)
Diff to previous 562

Fixes to NVT.  Check them!

NPT fix

Revision 561 - (view) (annotate) - [select for diffs]
Modified Fri Jun 20 20:29:36 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 3833 byte(s)
Diff to previous 560

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

NVT additions

Revision 559 - (view) (annotate) - [select for diffs]
Modified Thu Jun 19 22:02:44 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 2200 byte(s)
Diff to previous 555

slowly converting to new integrator and forcefield names.

Added Teng's parmeters fro the ghost Bend in TraPPE_Ex

some work on the integrator. ( incomplete)

Revision 548 - (view) (annotate) - [select for diffs]
Modified Wed Jun 4 21:06:45 2003 UTC (21 years, 11 months ago) by mmeineke
File length: 1975 byte(s)
Diff to previous 542

added constrainA and constrainB to the Symplectic integrator

currently modifiying Symplectic to become the basic integrator.

Revision 541 - (view) (annotate) - [select for diffs]
Modified Fri May 30 20:19:44 2003 UTC (21 years, 11 months ago) by mmeineke
File length: 1666 byte(s)
Diff to previous 540

added some member variables for position, velocity, etc.

changed how NVT is now derived from Integrator

Revision 466 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 14:30:36 2003 UTC (22 years ago) by gezelter
File length: 2106 byte(s)
Diff to previous 423

Added ExtendedSystem infrastructure for NPT and NVT calculations

I have implemeted Molecules everywhere I could remember to.
will now attempt to compile.

Revision 378 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 17:42:12 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 1993 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/Integrator.hpp 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