added RNEMD scaling

Revision 3520 - (view) (annotate) - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (15 years ago) by cli2
File length: 4460 byte(s)
Diff to previous 3488

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

Adding RNEMD

Revision 2759 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (18 years, 4 months ago) by tim
File length: 4275 byte(s)
Diff to previous 2243

Adding single precision capabilities to c++ side

adding resetIntegrator

Revision 2204 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (19 years, 5 months ago) by gezelter
File length: 4222 byte(s)
Diff to previous 2101

xemacs has been drafted to perform our indentation services

First commit of the new restraints code

Revision 2008 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 19:10:25 2005 UTC (19 years, 7 months ago) by tim
File length: 4304 byte(s)
Diff to previous 1960

dynamicProps get built

forget to add eorWriter

Revision 1930 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (19 years, 8 months ago) by gezelter
File length: 4312 byte(s)
Diff to previous 1772

merging new_design branch into OOPSE-2.0

Improvements to restraints

Revision 1492 - (view) (annotate) - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (19 years, 11 months ago) by tim
File length: 13759 byte(s)
Diff to previous 1490

change the #include in source files

Import of OOPSE v. 2.0