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: 12841 byte(s)
Diff to previous 1285 , to selected 1283

Now prints out a .xyz file of the reference configuration

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

Revision 1283 - (view) (annotate) - [selected]
Modified Mon Jun 21 15:54:27 2004 UTC (20 years, 10 months ago) by gezelter
File length: 13068 byte(s)
Diff to previous 1282

a few bug fixes

Fixed the grid builder rotation problems

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: 12995 byte(s)
Diff to previous 1279 , to selected 1283

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 1276 - (view) (annotate) - [select for diffs]
Modified Thu Jun 17 21:27:38 2004 UTC (20 years, 10 months ago) by chrisfen
File length: 10978 byte(s)
Diff to previous 1271 , to selected 1283

Cleaned up unused variables.  Added findMaxExtent to RigidBody.cpp

Major changes for rigidbodies