Revision 376 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 15:24:37 2003 UTC (21 years, 3 months ago) by chuckv
File length: 41097 byte(s)
Diff to previous 374

Bug fixes in TraPPE.
calc_LJ_FF.F90: Removed print lines.
TraPPE_ExFF.cpp: Fixed so idents are being set.

*** empty log message ***

Revision 373 - (view) (annotate) - [select for diffs]
Modified Thu Mar 20 19:01:44 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 41376 byte(s)
Diff to previous 367

fixed a bug in the torsions.

*** empty log message ***

Revision 365 - (view) (annotate) - [select for diffs]
Modified Tue Mar 18 22:17:31 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 40957 byte(s)
Diff to previous 362

some initial bug fixes

shed implementation of the Fortran interfaces.

Revision 359 - (view) (annotate) - [select for diffs]
Modified Mon Mar 17 21:38:57 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 41455 byte(s)
Diff to previous 321

adding more to the interface

added the force parameter files into the distribution

Revision 311 - (view) (annotate) - [select for diffs]
Modified Tue Mar 11 16:27:34 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 42291 byte(s)
Diff to previous 296

finished adding the ghostBend into the TraPPE_Ex force Field

dded more static arrays to the Atom class;

Revision 294 - (view) (annotate) - [select for diffs]
Modified Thu Mar 6 17:04:09 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 39899 byte(s)
Diff to previous 293

finished conversion of all function wrapping into fortranWrappers.cpp and .hpp respectively

cleaning up all of the function wrapping

Revision 291 - (view) (annotate) - [select for diffs]
Modified Wed Mar 5 20:35:54 2003 UTC (21 years, 4 months ago) by mmeineke
File length: 42201 byte(s)
Diff to previous 270

overhauled TraPPE_Ex forcfield in C++

added libmdCode and a couple help scripts