Added a vcorr2spectrum script to simplify the task of computing spectra

Revision 2026 - (view) (annotate) - [select for diffs]
Modified Wed Oct 22 12:23:59 2014 UTC (10 years, 6 months ago) by gezelter
File length: 47836 byte(s)
Diff to previous 1979

Starting to add support for UniformGradient. 
Changed Vector3d input type to a more general std::vector<RealType> input.  This change alters RNEMD and UniformField inputs.

* Changed the stdDev printouts in RNEMD stats to the 95% confidence intervals
* Added the ability to specify non-bonded constraints in a molecule
* Added the ability to do selection offsets in the pAngle staticProps module

Revision 1902 - (view) (annotate) - [select for diffs]
Modified Tue Jul 16 17:16:45 2013 UTC (11 years, 9 months ago) by gezelter
File length: 45357 byte(s)
Diff to previous 1782

Added a satellites keyword to the inversion block.

MERGE OpenMD development branch 1465:1781 into trunk

Revision 1558 - (view) (annotate) - [select for diffs]
Modified Wed May 11 16:32:48 2011 UTC (13 years, 11 months ago) by gezelter
File length: 39878 byte(s)
Diff to previous 1442

Updated antlr, some minor formatting changes

Adding property set to svn entries

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: 39878 byte(s)
Diff to previous 1277

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

Changes for implementing Amber force field:  Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.

Revision 1275 - (view) (annotate) - [select for diffs]
Modified Fri Jul 4 20:54:29 2008 UTC (16 years, 9 months ago) by cli2
File length: 37470 byte(s)
Diff to previous 963

Changes required for Inversions and Base Atom types.  This will
break OOPSE badly for a few days or so...

Adding single precision capabilities to c++ side

Revision 814 - (view) (annotate) - [select for diffs]
Modified Fri Dec 16 02:57:00 2005 UTC (19 years, 4 months ago) by tim
File length: 34720 byte(s)
Diff to previous 810

replace grammar for numerical parsing

fix a nasty negative integer parsing problem by refining the grammar

Revision 770 - (view) (annotate) - [select for diffs]
Added Fri Dec 2 15:38:03 2005 UTC (19 years, 5 months ago) by tim
File length: 39629 byte(s)

End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser