Breaky Breaky BREAKY breaky breaky

Revision 570 - (view) (annotate) - [select for diffs]
Modified Tue Aug 9 19:40:56 2005 UTC (19 years, 8 months ago) by chuckv
File length: 42998 byte(s)
Diff to previous 569

In process of re-write for group based cutoff....

fixes in progress

Revision 568 - (view) (annotate) - [select for diffs]
Modified Fri Jul 29 17:34:06 2005 UTC (19 years, 9 months ago) by tim
File length: 42096 byte(s)
Diff to previous 567

fix a bug which does not update me_i and me_j correctly

Changed cutoffs... Segfaults nicely now...

Revision 563 - (view) (annotate) - [select for diffs]
Modified Sun Jul 3 20:53:43 2005 UTC (19 years, 10 months ago) by chuckv
File length: 41596 byte(s)
Diff to previous 562

Added subroutine to set cuttoff for Interaction map and function in simulation.F90 to determine if a particular atype is present in a simulation.

*** empty log message ***

Revision 561 - (view) (annotate) - [select for diffs]
Modified Mon Jun 27 22:21:37 2005 UTC (19 years, 10 months ago) by chuckv
File length: 40921 byte(s)
Diff to previous 560

More breaking and destruction of force code. Does not build at this point...

Breaky breaky!

Revision 553 - (view) (annotate) - [select for diffs]
Modified Sun May 29 21:15:52 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 38434 byte(s)
Diff to previous 534

Removed balance from doForces

Modifications to temper the dipolar strength in the first solvation shell for tap

Revision 532 - (view) (annotate) - [select for diffs]
Modified Tue May 17 22:35:01 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 38399 byte(s)
Diff to previous 529

Modifications to tap.  Also correcting changes to the previous merge that were not caught

added gb

Revision 523 - (view) (annotate) - [select for diffs]
Modified Thu May 5 14:47:35 2005 UTC (20 years ago) by chrisfen
File length: 38399 byte(s)
Diff to previous 514

OOPSE setup for TAP water.  It's not parametrized, but OOPSE will now let me run it...

Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 37189 byte(s)
Diff to previous 445

xemacs has been drafted to perform our indentation services

Make sure electrostatic_module provides data for reaction_field

Revision 401 - (view) (annotate) - [select for diffs]
Modified Tue Mar 8 21:05:46 2005 UTC (20 years, 1 month ago) by gezelter
File length: 38054 byte(s)
Diff to previous 264

electrostatic unification project

separating modules and C/Fortran interface subroutines

Revision 246 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
File length: 38979 byte(s)
Diff to previous 213

merging new_design branch into OOPSE-2.0

Got rid of some write statements

Revision 202 - (view) (annotate) - [select for diffs]
Modified Thu Nov 4 16:20:28 2004 UTC (20 years, 6 months ago) by gezelter
File length: 36757 byte(s)
Diff to previous 194

fixed useXXX in the entry_plug so that it only is
set if the atoms really are in the simulation

shapes rcut calculator added

Revision 157 - (view) (annotate) - [select for diffs]
Modified Tue Oct 26 22:24:52 2004 UTC (20 years, 6 months ago) by gezelter
File length: 36661 byte(s)
Diff to previous 143

forcefield refactoring for shapes

fixey fixey the breakey breakey

Revision 141 - (view) (annotate) - [select for diffs]
Modified Fri Oct 22 21:21:02 2004 UTC (20 years, 6 months ago) by gezelter
File length: 36650 byte(s)
Diff to previous 135

fixey fixey

Breaky Breaky.   Fixey Fixey.

Revision 117 - (view) (annotate) - [select for diffs]
Added Wed Oct 20 04:19:55 2004 UTC (20 years, 6 months ago) by gezelter
File length: 35282 byte(s)

Fortran name cleanup continues