Removed dependence on elements table when figuring out H bond donors & acceptors

Revision 2052 - (view) (annotate) - [select for diffs]
Modified Fri Jan 9 19:06:35 2015 UTC (10 years, 3 months ago) by gezelter
File length: 14239 byte(s)
Diff to previous 1908

Updating Hydrogen Bonding structures, and selection syntax to include molecule selections:

Added infrastructure for region-constrained fluctuating charges.

Revision 1879 - (view) (annotate) - [select for diffs]
Modified Sun Jun 16 15:15:42 2013 UTC (11 years, 10 months ago) by gezelter
File length: 9914 byte(s)
Diff to previous 1782

MERGE OpenMD development 1783:1878 into trunk

MERGE OpenMD development branch 1465:1781 into trunk

Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
File length: 10145 byte(s)
Diff to previous 1390

Adding property set to svn entries

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

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: 10102 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 1211 - (view) (annotate) - [select for diffs]
Modified Wed Jan 23 16:38:22 2008 UTC (17 years, 3 months ago) by gezelter
File length: 8893 byte(s)
Diff to previous 963

A few formatting changes to prettify the code

Adding single precision capabilities to c++ side

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 8681 byte(s)
Diff to previous 398

xemacs has been drafted to perform our indentation services

Fixing a bug in BitSet.cpp

Revision 372 - (view) (annotate) - [select for diffs]
Modified Mon Feb 21 15:28:56 2005 UTC (20 years, 2 months ago) by tim
File length: 8734 byte(s)
Diff to previous 246

Fix for compilation on the Sun

merging new_design branch into OOPSE-2.0

Revision 3 - (view) (annotate) - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (20 years, 7 months ago) by tim
File length: 4704 byte(s)
Diff to previous 2

change the #include in source files

Import of OOPSE v. 2.0