Adding infrastructure for Amber force field.

Revision 3319 - (view) (annotate) - [select for diffs]
Modified Wed Jan 23 03:45:33 2008 UTC (16 years, 7 months ago) by gezelter
File length: 6046 byte(s)
Diff to previous 3155

Removed older version of openbabel from our code.  We now have a
configure check to see if openbabel is installed and then we link to
the stuff we need.  Conversion to OOPSE's md format is handled by only
one application (atom2md), so most of the work went on there.
ElementsTable still needs some work to function in parallel.

Changes for MnM forcefield.

Revision 3060 - (view) (annotate) - [select for diffs]
Modified Fri Oct 20 15:40:46 2006 UTC (17 years, 10 months ago) by gezelter
File length: 6636 byte(s)
Diff to previous 2994

fixes for open babel

adding NgammaT integrator

Revision 2982 - (view) (annotate) - [select for diffs]
Modified Wed Aug 30 18:42:29 2006 UTC (18 years ago) by tim
File length: 6399 byte(s)
Diff to previous 2733

Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.

Adding spherical boundary conditions to LD integrator

Revision 2611 - (view) (annotate) - [select for diffs]
Modified Mon Mar 13 22:42:40 2006 UTC (18 years, 6 months ago) by tim
File length: 6181 byte(s)
Diff to previous 2487

LangevinDynamics in progress

Adding handler for CLAY force field

Revision 2443 - (view) (annotate) - [select for diffs]
Modified Wed Nov 16 21:20:11 2005 UTC (18 years, 10 months ago) by tim
File length: 5882 byte(s)
Diff to previous 2427

register openbabel readers/writers

Sutton-Chen almost done. Just need to fix do_forces to use Sutton-Chen.

Revision 2404 - (view) (annotate) - [select for diffs]
Modified Tue Nov 1 19:14:27 2005 UTC (18 years, 10 months ago) by chrisfen
File length: 4832 byte(s)
Diff to previous 2233

fixed a capitalization problem with NPT integrator initialization

adding NPAT and NPrT integrators

Revision 2211 - (view) (annotate) - [select for diffs]
Modified Thu Apr 21 14:12:19 2005 UTC (19 years, 4 months ago) by chrisfen
File length: 4576 byte(s)
Diff to previous 2204

Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...

xemacs has been drafted to perform our indentation services

Revision 2184 - (view) (annotate) - [select for diffs]
Modified Tue Apr 12 22:33:50 2005 UTC (19 years, 5 months ago) by tim
File length: 4364 byte(s)
Diff to previous 2181

refactory lattice

refactory LatticeFactory and LatticeCreator

Revision 2052 - (view) (annotate) - [select for diffs]
Modified Fri Feb 18 15:58:55 2005 UTC (19 years, 6 months ago) by gezelter
File length: 4136 byte(s)
Diff to previous 1930

Corrected filename collision for EAM on Mac OS X

merging new_design branch into OOPSE-2.0