Added an adapter layer between the AtomType and the rest of the code to 
handle the bolt-on capabilities of new types. 

Fixed a long-standing bug in how storageLayout was being set to the maximum
possible value.

Started to add infrastructure for Polarizable and fluc-Q calculations.

Revision 1688 - (view) (annotate) - [select for diffs]
Modified Wed Mar 14 17:56:01 2012 UTC (13 years, 2 months ago) by gezelter
File length: 3723 byte(s)
Diff to previous 1665

Bug fixes for GB.  Now using strength parameter mixing ideas from Wu
et al. [J. Chem. Phys. 135, 155104 (2011)].  This helps get the
dissimilar particle mixing behavior to be the same whichever order the
two particles come in.  This does require that the force field file to
specify explicitly the values for epsilon in the cross (X), side-by-side (S), 
and end-to-end (E) configurations.

updated copyright notices

Revision 1545 - (view) (annotate) - [select for diffs]
Modified Fri Apr 8 21:25:19 2011 UTC (14 years, 1 month ago) by gezelter
File length: 3618 byte(s)
Diff to previous 1536

still busted, but much progress

compiles, builds and runs, but is very slow

Revision 1505 - (view) (annotate) - [select for diffs]
Modified Sun Oct 3 22:18:59 2010 UTC (14 years, 7 months ago) by gezelter
File length: 3612 byte(s)
Diff to previous 1502

Less busted than it was on last check-in, but still won't completely
build.

Many changes, and we're not quite done with this phase yet.

Revision 1483 - (view) (annotate) - [select for diffs]
Added Tue Jul 27 21:17:31 2010 UTC (14 years, 10 months ago) by gezelter
File length: 4088 byte(s)

Added GB module to the C++ side, got rid of it on the fortran side.