simplifying long range potential array

Revision 2355 - (view) (annotate) - [select for diffs]
Modified Wed Oct 12 18:59:16 2005 UTC (18 years, 8 months ago) by chuckv
File length: 14076 byte(s)
Diff to previous 2319

Breaky Breaky: Add Support for seperating potential contributions.

Bug fix: If we are not using LJ (say we are using EAM), we probably shouldn't rebuild the LJ mixing map.

Revision 2317 - (view) (annotate) - [select for diffs]
Modified Wed Sep 21 17:20:14 2005 UTC (18 years, 9 months ago) by chrisfen
File length: 13871 byte(s)
Diff to previous 2289

Fixed a defaultCutoff bug (HEMES!)

fixed a bug in the createMixingMap routine.  It should now set doShift
correctly

Revision 2271 - (view) (annotate) - [select for diffs]
Modified Tue Aug 9 22:33:48 2005 UTC (18 years, 10 months ago) by gezelter
File length: 13194 byte(s)
Diff to previous 2234

Complete rewrite of Lennard Jones module

fix bug in NPAT and NPrT

Revision 2204 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
File length: 12950 byte(s)
Diff to previous 2189

xemacs has been drafted to perform our indentation services

Added destroy methods for Fortran modules.

Revision 2086 - (view) (annotate) - [select for diffs]
Modified Tue Mar 8 21:06:12 2005 UTC (19 years, 4 months ago) by gezelter
File length: 13096 byte(s)
Diff to previous 2062

electrostatic unification project
fixed an uninitialized variable in Lennard Jones mixing map

adding soft potential to LJ Module

Revision 1948 - (view) (annotate) - [select for diffs]
Modified Fri Jan 14 20:31:16 2005 UTC (19 years, 5 months ago) by gezelter
File length: 11538 byte(s)
Diff to previous 1930

separating modules and C/Fortran interface subroutines

merging new_design branch into OOPSE-2.0

Revision 1754 - (view) (annotate) - [select for diffs]
Modified Thu Nov 18 15:57:16 2004 UTC (19 years, 7 months ago) by chrisfen
File length: 9873 byte(s)
Diff to previous 1633

Fixed a mixing list bug that slowed down the force loop

Added un-busticated fortran files and c/Fortran interfaces

Revision 1628 - (view) (annotate) - [select for diffs]
Modified Thu Oct 21 20:15:31 2004 UTC (19 years, 8 months ago) by gezelter
File length: 9093 byte(s)
Diff to previous 1624

Breaky Breaky.   Fixey Fixey.

Added newLJtype to lj module.

Revision 1608 - (view) (annotate) - [select for diffs]
Added Wed Oct 20 04:02:48 2004 UTC (19 years, 8 months ago) by gezelter
File length: 9132 byte(s)

name sanity on the fortran side