Revision 1292 - (view) (annotate) - [select for diffs]
Modified Wed Jun 23 23:19:43 2004 UTC (20 years, 10 months ago) by chrisfen
File length: 7984 byte(s)
Diff to previous 1287 , to selected 1275

Spherical harmonic tranformations are fully integrated and working

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

Revision 1286 - (view) (annotate) - [select for diffs]
Modified Tue Jun 22 20:38:04 2004 UTC (20 years, 10 months ago) by chrisfen
File length: 6902 byte(s)
Diff to previous 1285 , to selected 1275

Now prints out a .xyz file of the reference configuration

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

Revision 1281 - (view) (annotate) - [select for diffs]
Modified Mon Jun 21 13:38:55 2004 UTC (20 years, 10 months ago) by chrisfen
File length: 6350 byte(s)
Diff to previous 1279 , to selected 1275

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

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

Revision 1275 - (view) (annotate) - [selected]
Modified Tue Jun 15 22:36:23 2004 UTC (20 years, 10 months ago) by chrisfen
File length: 6104 byte(s)
Diff to previous 1274

Added a bandwidth command-line option

bug fix on vdw files

Revision 1271 - (view) (annotate) - [select for diffs]
Modified Tue Jun 15 20:20:36 2004 UTC (20 years, 10 months ago) by gezelter
File length: 6002 byte(s)
Diff to previous 1244 , to selected 1275

Major changes for rigidbodies

Migrated vdw files from OOPSE

Revision 1240 - (view) (annotate) - [select for diffs]
Added Fri Jun 4 16:11:27 2004 UTC (20 years, 10 months ago) by gezelter
File length: 5865 byte(s)
Diff to selected 1275

Initial import of SHAPES code