Tested MPI version of Z-Constraint Method

Revision 696 - (view) (annotate) - [select for diffs]
Modified Thu Aug 14 16:16:39 2003 UTC (21 years, 8 months ago) by tim
File length: 9313 byte(s)
Diff to previous 693

Stable ZConstraint with average force substraction strategy

harmonic potential & z-contraint method

Revision 682 - (view) (annotate) - [select for diffs]
Modified Tue Aug 12 17:51:33 2003 UTC (21 years, 8 months ago) by tim
File length: 9227 byte(s)
Diff to previous 677

added harmonical potential to z-constraint method

added method of moving zconstraint molecules to specified positions

Revision 658 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 15:35:07 2003 UTC (21 years, 9 months ago) by tim
File length: 8660 byte(s)
Diff to previous 645

 Added Z constraint.

*** empty log message ***

Revision 605 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 03:27:24 2003 UTC (21 years, 9 months ago) by gezelter
File length: 7149 byte(s)
Diff to previous 604

Bugfix in NPTim, fixes for NPTfm

Checking in changes for NPTim

Revision 600 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 22:38:13 2003 UTC (21 years, 9 months ago) by gezelter
File length: 7038 byte(s)
Diff to previous 597

Fixes for get and set routines in Atom and DirectionalAtom

found a bug. Unit vectors were not being updated

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