[ViewVC] Log of: group/trunk/OOPSE-4/forceFields

Revision 3319 - Directory Listing - [select for diffs]
Modified Wed Jan 23 03:45:33 2008 UTC (17 years, 10 months ago) by gezelter
Diff to previous 3161 , to selected 2777

Removed older version of openbabel from our code.  We now have a
configure check to see if openbabel is installed and then we link to
the stuff we need.  Conversion to OOPSE's md format is handled by only
one application (atom2md), so most of the work went on there.
ElementsTable still needs some work to function in parallel.

Revision 3161 - Directory Listing - [select for diffs]
Modified Thu Jul 12 23:19:16 2007 UTC (18 years, 4 months ago) by chuckv
Diff to previous 3159 , to selected 2777

Added metal-non-metal section

Revision 3159 - Directory Listing - [select for diffs]
Modified Thu Jul 12 17:08:14 2007 UTC (18 years, 4 months ago) by gezelter
Diff to previous 3156 , to selected 2777

Broken files on install

Revision 3156 - Directory Listing - [select for diffs]
Modified Mon Jul 9 21:05:41 2007 UTC (18 years, 4 months ago) by chuckv
Diff to previous 3134 , to selected 2777

Added MnM forcefield.

Revision 3134 - Directory Listing - [select for diffs]
Modified Sat May 26 17:42:05 2007 UTC (18 years, 6 months ago) by chuckv
Diff to previous 3057 , to selected 2777

Changes to sutton-chen force.

Revision 3057 - Directory Listing - [select for diffs]
Modified Thu Oct 19 20:49:05 2006 UTC (19 years, 1 month ago) by gezelter
Diff to previous 2982 , to selected 2777

updated OpenBabel to version 2.0.2

Revision 2982 - Directory Listing - [select for diffs]
Modified Wed Aug 30 18:42:29 2006 UTC (19 years, 2 months ago) by tim
Diff to previous 2953 , to selected 2777

Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.

Revision 2953 - Directory Listing - [select for diffs]
Modified Wed Jul 19 12:33:20 2006 UTC (19 years, 4 months ago) by chrisfen
Diff to previous 2802 , to selected 2777

Added TRED parameters to forcefield

Revision 2802 - Directory Listing - [select for diffs]
Modified Tue Jun 6 17:43:28 2006 UTC (19 years, 5 months ago) by gezelter
Diff to previous 2787 , to selected 2777

testing GB, removing CM drift in Langevin Dynamics, fixing a memory
leak, adding a visitor

Revision 2787 - Directory Listing - [select for diffs]
Modified Mon Jun 5 18:24:45 2006 UTC (19 years, 5 months ago) by gezelter
Diff to previous 2777

Massive changes for GB code with multiple ellipsoid types (a la
Cleaver's paper).

Also, changes in hydrodynamics code to make HydroProp a somewhat
smarter class (rather than just a struct).

Revision 2777 - Directory Listing - [selected]
Modified Thu May 25 21:40:57 2006 UTC (19 years, 6 months ago) by chrisfen
Diff to previous 2585

Added TIP5P-E and fixed a bug for Thermodynamic integration (you can now have a lambda of 0)

Revision 2585 - Directory Listing - [select for diffs]
Modified Wed Feb 8 18:21:40 2006 UTC (19 years, 9 months ago) by chrisfen
Diff to previous 2561 , to selected 2777

added DPD molecule type parameters

Revision 2561 - Directory Listing - [select for diffs]
Modified Fri Jan 13 00:09:34 2006 UTC (19 years, 10 months ago) by chuckv
Diff to previous 2554 , to selected 2777

Changes in Sutton-Chen units

Revision 2554 - Directory Listing - [select for diffs]
Modified Thu Jan 12 20:01:14 2006 UTC (19 years, 10 months ago) by gezelter
Diff to previous 2542 , to selected 2777

All of the OpenBabel stuff needs to be installed

Revision 2542 - Directory Listing - [select for diffs]
Modified Tue Jan 10 22:55:08 2006 UTC (19 years, 10 months ago) by chuckv
Diff to previous 2538 , to selected 2777

Changed conversion factor.

Revision 2538 - Directory Listing - [select for diffs]
Modified Mon Jan 9 19:26:27 2006 UTC (19 years, 10 months ago) by chuckv
Diff to previous 2535 , to selected 2777

Added energy scaling to section parsers.

Revision 2535 - Directory Listing - [select for diffs]
Modified Fri Jan 6 20:27:15 2006 UTC (19 years, 10 months ago) by chuckv
Diff to previous 2529 , to selected 2777

Add force file.

Revision 2529 - Directory Listing - [select for diffs]
Modified Thu Dec 29 20:19:23 2005 UTC (19 years, 10 months ago) by chuckv
Diff to previous 2484 , to selected 2777

Changes in forcefield.

Revision 2484 - Directory Listing - [select for diffs]
Modified Mon Dec 5 19:07:29 2005 UTC (19 years, 11 months ago) by gezelter
Diff to previous 2459 , to selected 2777

Adding .frc file for CLAYFF

Revision 2459 - Directory Listing - [select for diffs]
Modified Mon Nov 21 14:59:34 2005 UTC (20 years ago) by tim
Diff to previous 2431 , to selected 2777

adding openbabel data files

Revision 2431 - Directory Listing - [select for diffs]
Modified Tue Nov 15 15:34:09 2005 UTC (20 years ago) by chuckv
Diff to previous 2421 , to selected 2777

Added sutton-chen to makefile.

Revision 2421 - Directory Listing - [select for diffs]
Modified Wed Nov 9 00:11:15 2005 UTC (20 years ago) by chuckv
Diff to previous 2396 , to selected 2777

Added force files for Sutton-Chen and Quantum Sutton-Chen

Revision 2396 - Directory Listing - [select for diffs]
Modified Wed Oct 26 23:30:23 2005 UTC (20 years, 1 month ago) by chrisfen
Diff to previous 2383 , to selected 2777

added a test atom type

Revision 2383 - Directory Listing - [select for diffs]
Modified Tue Oct 18 21:13:21 2005 UTC (20 years, 1 month ago) by gezelter
Diff to previous 2382 , to selected 2777

Fixing GB parameters

Revision 2382 - Directory Listing - [select for diffs]
Modified Tue Oct 18 18:36:14 2005 UTC (20 years, 1 month ago) by kdaily
Diff to previous 2367 , to selected 2777

Changed the parameters for the Gay-Berne type

Revision 2367 - Directory Listing - [select for diffs]
Modified Fri Oct 14 15:44:37 2005 UTC (20 years, 1 month ago) by kdaily
Diff to previous 2359 , to selected 2777

Add parts for the GayBerne LJ

Revision 2359 - Directory Listing - [select for diffs]
Modified Wed Oct 12 21:00:11 2005 UTC (20 years, 1 month ago) by gezelter
Diff to previous 2333 , to selected 2777

Messing with 2-point water models

Revision 2333 - Directory Listing - [select for diffs]
Modified Wed Sep 28 16:32:21 2005 UTC (20 years, 2 months ago) by gezelter
Diff to previous 2292 , to selected 2777

Added DIP atom types for 2-point water model

Revision 2292 - Directory Listing - [select for diffs]
Modified Thu Sep 15 00:10:58 2005 UTC (20 years, 2 months ago) by chrisfen
Diff to previous 2247 , to selected 2777

re-added Cl- and Na+

Revision 2247 - Directory Listing - [select for diffs]
Modified Sun May 29 21:14:38 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 2232 , to selected 2777

Re-entered the TIP4P-Ew water model. It was apparently wiped earlier this month...

Revision 2232 - Directory Listing - [select for diffs]
Modified Wed May 18 19:06:22 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 2229 , to selected 2777

just some tap changes

Revision 2229 - Directory Listing - [select for diffs]
Modified Tue May 17 22:35:01 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 2226 , to selected 2777

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

Revision 2226 - Directory Listing - [select for diffs]
Modified Tue May 17 02:09:25 2005 UTC (20 years, 6 months ago) by kdaily
Diff to previous 2225 , to selected 2777

added gb

Revision 2225 - Directory Listing - [select for diffs]
Modified Fri May 13 20:36:15 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 2224 , to selected 2777

Better tap

Revision 2224 - Directory Listing - [select for diffs]
Modified Thu May 12 19:43:48 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 2221 , to selected 2777

Couple of changes for TAP water.  Need to parametrize.

Revision 2221 - Directory Listing - [select for diffs]
Modified Thu May 5 15:06:04 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 2220 , to selected 2777

Changed SHED to TAP

Revision 2220 - Directory Listing - [select for diffs]
Modified Thu May 5 14:47:35 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 2216 , to selected 2777

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

Revision 2216 - Directory Listing - [select for diffs]
Modified Fri Apr 29 16:26:27 2005 UTC (20 years, 7 months ago) by chrisfen
Diff to previous 2161 , to selected 2777

Added TIP4P-Ew

Revision 2161 - Directory Listing - [select for diffs]
Modified Mon Apr 11 20:18:53 2005 UTC (20 years, 7 months ago) by chrisfen
Diff to previous 2151 , to selected 2777

fixing of the quadrupoles

Revision 2151 - Directory Listing - [select for diffs]
Modified Fri Apr 8 14:41:40 2005 UTC (20 years, 7 months ago) by chrisfen
Diff to previous 2130 , to selected 2777

added Cl- and Na+

Revision 2130 - Directory Listing - [select for diffs]
Modified Mon Mar 21 22:34:40 2005 UTC (20 years, 8 months ago) by chrisfen
Diff to previous 2128 , to selected 2777

Corrected changes to the forcefield files

Revision 2128 - Directory Listing - [select for diffs]
Modified Mon Mar 21 20:50:44 2005 UTC (20 years, 8 months ago) by chrisfen
Diff to previous 2117 , to selected 2777

Chris debugging stuff.  HE WILL CHANGE THIS BACK, RIGHT?

Revision 2117 - Directory Listing - [select for diffs]
Modified Fri Mar 11 15:52:59 2005 UTC (20 years, 8 months ago) by gezelter
Diff to previous 2102 , to selected 2777

quadrupoles for SSD models

Revision 2102 - Directory Listing - [select for diffs]
Modified Thu Mar 10 16:14:07 2005 UTC (20 years, 8 months ago) by tim
Diff to previous 2098 , to selected 2777

minor change

Revision 2098 - Directory Listing - [select for diffs]
Modified Wed Mar 9 17:58:33 2005 UTC (20 years, 8 months ago) by tim
Diff to previous 2096 , to selected 2777

fix a bug in SectionParser (lineNo is not updated)

Revision 2096 - Directory Listing - [select for diffs]
Modified Wed Mar 9 17:28:11 2005 UTC (20 years, 8 months ago) by tim
Diff to previous 2083 , to selected 2777

change the format of DUFF2

Revision 2083 - Directory Listing - [select for diffs]
Modified Tue Mar 8 21:05:18 2005 UTC (20 years, 8 months ago) by gezelter
Diff to previous 1956 , to selected 2777

Added a charge for Chlorine

Revision 1956 - Directory Listing - [select for diffs]
Modified Mon Jan 17 22:17:20 2005 UTC (20 years, 10 months ago) by tim
Diff to previous 1952 , to selected 2777

forget to set dipole for lipid head group

Revision 1952 - Directory Listing - [select for diffs]
Modified Fri Jan 14 21:37:28 2005 UTC (20 years, 10 months ago) by tim
Diff to previous 1928 , to selected 2777

sync Makefile

Revision 1928 - Directory Listing - [select for diffs]
Modified Wed Jan 12 17:25:52 2005 UTC (20 years, 10 months ago) by tim
Diff to previous 1923 , to selected 2777

remove some useless force fields

Revision 1923 - Directory Listing - [select for diffs]
Modified Tue Jan 11 16:36:50 2005 UTC (20 years, 10 months ago) by tim
Diff to previous 1921 , to selected 2777

adding new format of EAM force field

Revision 1921 - Directory Listing - [select for diffs]
Modified Tue Jan 11 16:23:42 2005 UTC (20 years, 10 months ago) by tim
Diff to previous 1894 , to selected 2777

rename newDUFF.frc to DUFF2.frc

Revision 1894 - Directory Listing - [select for diffs]
Modified Thu Dec 16 19:00:23 2004 UTC (20 years, 11 months ago) by tim
Diff to previous 1862 , to selected 2777

adding new EAM force field files

Revision 1862 - Directory Listing - [select for diffs]
Modified Tue Dec 7 02:18:54 2004 UTC (20 years, 11 months ago) by tim
Diff to previous 1861 , to selected 2777

merge WATER force field into DUFF

Revision 1861 - Directory Listing - [select for diffs]
Modified Tue Dec 7 01:33:42 2004 UTC (20 years, 11 months ago) by tim
Diff to previous 1855 , to selected 2777

change the force constant of bonds

Revision 1855 - Directory Listing - [select for diffs]
Modified Sun Dec 5 22:21:55 2004 UTC (20 years, 11 months ago) by tim
Diff to previous 1853 , to selected 2777

minor fix in DUFF

Revision 1853 - Directory Listing - [select for diffs]
Modified Sun Dec 5 17:12:18 2004 UTC (20 years, 11 months ago) by tim
Diff to previous 1839 , to selected 2777

minor fix in force field file

Revision 1839 - Directory Listing - [select for diffs]
Modified Fri Dec 3 00:06:11 2004 UTC (20 years, 11 months ago) by tim
Diff to previous 1838 , to selected 2777

minor fix

Revision 1838 - Directory Listing - [select for diffs]
Modified Thu Dec 2 23:15:04 2004 UTC (20 years, 11 months ago) by tim
Diff to previous 1761 , to selected 2777

new ForceField format

Revision 1761 - Directory Listing - [select for diffs]
Modified Fri Nov 19 20:37:11 2004 UTC (21 years ago) by tim
Diff to previous 1755 , to selected 2777

new DUFF forcefield

Revision 1755 - Directory Listing - [select for diffs]
Modified Thu Nov 18 21:42:31 2004 UTC (21 years ago) by tim
Diff to previous 1550 , to selected 2777

adding new format DUFF force field

Revision 1550 - Directory Listing - [select for diffs]
Modified Mon Oct 11 14:26:10 2004 UTC (21 years, 1 month ago) by tim
Diff to previous 1490 , to selected 2777

add Makefile

Revision 1490 - Directory Listing - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (21 years, 2 months ago) by gezelter
Diff to selected 2777

Import of OOPSE v. 2.0

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