working on wolf

Revision 2331 - (view) (annotate) - [select for diffs]
Modified Mon Sep 26 18:38:02 2005 UTC (19 years, 7 months ago) by chuckv
File length: 45852 byte(s)
Diff to previous 2330

Added define for ifc 7 so derfc is external. Other compilers should treat erfc as intrinsic.

Changed erfc to derfc and declared it to be external to fix issure with ifc7. Hopefully this will not cause a problem with other compilers where derfc is an intrinsic function.

Revision 2325 - (view) (annotate) - [select for diffs]
Modified Sat Sep 24 17:39:36 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 45753 byte(s)
Diff to previous 2310

slowdown fixed - now roughly the same speed as the old version when using dipoles

energies are now exactly the same between the old version of OOPSE and this version

Fixed bugs in reaction field, now it appears as though it really is working...

Revision 2309 - (view) (annotate) - [select for diffs]
Modified Sun Sep 18 20:45:38 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 44997 byte(s)
Diff to previous 2306

reaction field seems to work now, still need to do some testing...

fixing some summation method issues

Revision 2302 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 16:07:39 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 44728 byte(s)
Diff to previous 2301

some fixes but even more breaking (cutting out the old way to do reaction field)

Working on adding WOLF

Revision 2296 - (view) (annotate) - [select for diffs]
Modified Thu Sep 15 00:13:56 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 41996 byte(s)
Diff to previous 2279

added in the undamped wolf, in the process of doing the damped wolf

made some changes for implementing the wolf potential

Revision 2251 - (view) (annotate) - [select for diffs]
Modified Sun May 29 21:16:25 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 30578 byte(s)
Diff to previous 2231

Removed balance from the Darkside (files)

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

Revision 2229 - (view) (annotate) - [select for diffs]
Modified Tue May 17 22:35:01 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 30603 byte(s)
Diff to previous 2204

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

xemacs has been drafted to perform our indentation services

Revision 2189 - (view) (annotate) - [select for diffs]
Modified Wed Apr 13 20:36:45 2005 UTC (20 years ago) by chuckv
File length: 29189 byte(s)
Diff to previous 2162

Added destroy methods for Fortran modules.

fixing of the quadrupoles.  look!  it's divide by 3 like stone says!

Revision 2156 - (view) (annotate) - [select for diffs]
Modified Fri Apr 8 22:13:41 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 29095 byte(s)
Diff to previous 2153

quadrupole interactions should be working with a remaining question of interaction magnitude

Altered signs to fix charge-dipole interactions

Revision 2129 - (view) (annotate) - [select for diffs]
Modified Mon Mar 21 20:51:10 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 29093 byte(s)
Diff to previous 2127

Make sure electrostatic_module provides data for reaction_field

constant back to correct value

Revision 2124 - (view) (annotate) - [select for diffs]
Modified Tue Mar 15 14:20:50 2005 UTC (20 years, 1 month ago) by gezelter
File length: 29073 byte(s)
Diff to previous 2123

fixed three typos

first run at charge-quadrupole interactions

Revision 2118 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 15:53:18 2005 UTC (20 years, 1 month ago) by gezelter
File length: 20533 byte(s)
Diff to previous 2105

settled on a unit for quadrupoles

added fortran-side support for split dipoles

Revision 2095 - (view) (annotate) - [select for diffs]
Added Wed Mar 9 15:44:59 2005 UTC (20 years, 2 months ago) by gezelter
File length: 18435 byte(s)

new electrostatic module