Revision 1293 - (view) (annotate) - [select for diffs]
Modified Wed Jun 23 23:47:56 2004 UTC (20 years, 10 months ago) by chrisfen
File length: 8116 byte(s)
Diff to previous 1292

Added more friendly progress comments

Spherical harmonic tranformations are fully integrated and working

Revision 1287 - (view) (annotate) - [select for diffs]
Modified Wed Jun 23 20:18:48 2004 UTC (20 years, 10 months ago) by chrisfen
File length: 7249 byte(s)
Diff to previous 1286

Major progress towards inclusion of spherical harmonic transform capability - still having some build issues...

Now prints out a .xyz file of the reference configuration

Revision 1285 - (view) (annotate) - [select for diffs]
Modified Tue Jun 22 18:04:58 2004 UTC (20 years, 10 months ago) by chrisfen
File length: 6352 byte(s)
Diff to previous 1281

Fixes to gridbuilder.  Now gives proper sigma, s, and epsilon values

Now calculates energies and builds the grid files.  There are still bugs, but
it compiles and runs...

Revision 1279 - (view) (annotate) - [select for diffs]
Modified Fri Jun 18 19:01:40 2004 UTC (20 years, 10 months ago) by chrisfen
File length: 6251 byte(s)
Diff to previous 1275

Built principle axis determination and molecule rotation into calcRefCoords in RigidBody.cpp

Added a bandwidth command-line option

Revision 1274 - (view) (annotate) - [select for diffs]
Modified Tue Jun 15 20:29:26 2004 UTC (20 years, 10 months ago) by gezelter
File length: 5970 byte(s)
Diff to previous 1271

bug fix on vdw files

Major changes for rigidbodies

Revision 1244 - (view) (annotate) - [select for diffs]
Modified Fri Jun 4 16:21:23 2004 UTC (20 years, 10 months ago) by gezelter
File length: 5854 byte(s)
Diff to previous 1240

Migrated vdw files from OOPSE

Initial import of SHAPES code