added constrainA and constrainB to the Symplectic integrator

Revision 542 - (view) (annotate) - [select for diffs]
Modified Fri May 30 21:31:48 2003 UTC (22 years, 8 months ago) by mmeineke
File length: 9903 byte(s)
Diff to previous 497

currently modifiying Symplectic to become the basic integrator.

Fixed ordering on NVT calculation in integrators.

Revision 486 - (view) (annotate) - [select for diffs]
Modified Thu Apr 10 16:22:00 2003 UTC (22 years, 10 months ago) by mmeineke
File length: 17319 byte(s)
Diff to previous 483

fixed a bug in symplectic, where presure was only being calculated the first time through.

fixes for NPT and NVT

Revision 482 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 22:38:43 2003 UTC (22 years, 10 months ago) by chuckv
File length: 17693 byte(s)
Diff to previous 477

It works (kinda)...

dt/2 fix in nvt

Revision 475 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 12:44:18 2003 UTC (22 years, 10 months ago) by gezelter
File length: 18147 byte(s)
Diff to previous 472

Changes to integrate the NVT and NPT ensembles

doing some testing in sticky through Symplectic.

Revision 469 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 20:06:31 2003 UTC (22 years, 10 months ago) by mmeineke
File length: 16290 byte(s)
Diff to previous 468

bug fixes

Many fixes to add extended system

Revision 466 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 14:30:36 2003 UTC (22 years, 10 months ago) by gezelter
File length: 15863 byte(s)
Diff to previous 443

Added ExtendedSystem infrastructure for NPT and NVT calculations

dipoles mostly work, but there is a memory leak somewhere.

Revision 428 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 21:07:14 2003 UTC (22 years, 10 months ago) by mmeineke
File length: 15770 byte(s)
Diff to previous 423

fixed the compile time bugs, Source builds and links

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, 10 months ago) by mmeineke
File length: 14764 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/Symplectic.cpp 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