Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
File length: 4605 byte(s)
Diff to previous 1364 , to selected 417

Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

Bug fixes in the SelectionEvaluator and SelectionCompiler
Added print option in Restraints

Revision 1360 - (view) (annotate) - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (15 years, 7 months ago) by cli2
File length: 4462 byte(s)
Diff to previous 1030 , to selected 417

Added new restraint infrastructure
Added MolecularRestraints
Added ObjectRestraints
Added RestraintStamp
Updated thermodynamic integration to use ObjectRestraints
Added Quaternion mathematics for twist swing decompositions
Significantly updated RestWriter and RestReader to use dump-like files
Added selections for x, y, and z coordinates of atoms
Removed monolithic Restraints class
Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody
Added some rotational capabilities to prinicpalAxisCalculator

fixed TI MPI bug

Revision 993 - (view) (annotate) - [select for diffs]
Modified Thu Jun 22 15:21:01 2006 UTC (18 years, 10 months ago) by chrisfen
File length: 7005 byte(s)
Diff to previous 990 , to selected 417

MPI thermodynamic integration works now.

fixes for mpi thermodynamic integration, close to fully working...

Revision 963 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (18 years, 11 months ago) by tim
File length: 6440 byte(s)
Diff to previous 507 , to selected 417

Adding single precision capabilities to c++ side

xemacs has been drafted to perform our indentation services

Revision 423 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 19:11:02 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 6419 byte(s)
Diff to previous 417

Oops...  MPI now builds...

First commit of the new restraints code