Revision
2394 -
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Modified
Sun Oct 23 21:08:08 2005 UTC
(18 years, 10 months ago)
by
chrisfen
File length: 50256 byte(s)
Diff to
previous 2390
streamlined reaction field for dipoles (now a good bit faster) and added reaction field for charges - still need to do charge-dipole RF
Revision
2390 -
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Modified
Wed Oct 19 19:24:40 2005 UTC
(18 years, 10 months ago)
by
chrisfen
File length: 53027 byte(s)
Diff to
previous 2381
Still had some globals toUpper problems - these changes should fix those...
Revision
2355 -
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Modified
Wed Oct 12 18:59:16 2005 UTC
(18 years, 10 months ago)
by
chuckv
File length: 46723 byte(s)
Diff to
previous 2343
Breaky Breaky: Add Support for seperating potential contributions.
Revision
2331 -
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Modified
Mon Sep 26 18:38:02 2005 UTC
(18 years, 11 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.
Revision
2330 -
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Modified
Mon Sep 26 17:07:54 2005 UTC
(18 years, 11 months ago)
by
chuckv
File length: 45810 byte(s)
Diff to
previous 2325
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 -
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Modified
Sat Sep 24 17:39:36 2005 UTC
(18 years, 11 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
Revision
2310 -
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Modified
Mon Sep 19 23:21:46 2005 UTC
(18 years, 11 months ago)
by
chrisfen
File length: 45077 byte(s)
Diff to
previous 2309
Fixed bugs in reaction field, now it appears as though it really is working...
Revision
2309 -
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Modified
Sun Sep 18 20:45:38 2005 UTC
(18 years, 11 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...
Revision
2302 -
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Modified
Fri Sep 16 16:07:39 2005 UTC
(18 years, 11 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)
Revision
2296 -
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Modified
Thu Sep 15 00:13:56 2005 UTC
(18 years, 11 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
Revision
2231 -
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Modified
Wed May 18 18:31:40 2005 UTC
(19 years, 3 months ago)
by
chrisfen
File length: 30821 byte(s)
Diff to
previous 2229
Modifications to temper the dipolar strength in the first solvation shell for tap
Revision
2229 -
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Modified
Tue May 17 22:35:01 2005 UTC
(19 years, 3 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
Revision
2204 -
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Modified
Fri Apr 15 22:04:00 2005 UTC
(19 years, 4 months ago)
by
gezelter
File length: 28880 byte(s)
Diff to
previous 2189
xemacs has been drafted to perform our indentation services
Revision
2162 -
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Modified
Mon Apr 11 20:19:22 2005 UTC
(19 years, 5 months ago)
by
chrisfen
File length: 28995 byte(s)
Diff to
previous 2156
fixing of the quadrupoles. look! it's divide by 3 like stone says!
Revision
2156 -
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Modified
Fri Apr 8 22:13:41 2005 UTC
(19 years, 5 months ago)
by
chrisfen
File length: 29095 byte(s)
Diff to
previous 2153
quadrupole interactions should be working with a remaining question of interaction magnitude
Revision
2129 -
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Modified
Mon Mar 21 20:51:10 2005 UTC
(19 years, 5 months ago)
by
chrisfen
File length: 29093 byte(s)
Diff to
previous 2127
Make sure electrostatic_module provides data for reaction_field
Revision
2095 -
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Added
Wed Mar 9 15:44:59 2005 UTC
(19 years, 6 months ago)
by
gezelter
File length: 18435 byte(s)
new electrostatic module