[ViewVC] Log of: OpenMD/trunk/forceFields

Revision 1210 - Directory Listing - [select for diffs]
Modified Wed Jan 23 03:45:33 2008 UTC (18 years ago) by gezelter
Diff to previous 1159 , to selected 839

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 1159 - Directory Listing - [select for diffs]
Modified Thu Jul 12 23:19:16 2007 UTC (18 years, 7 months ago) by chuckv
Diff to previous 1157 , to selected 839

Added metal-non-metal section

Revision 1157 - Directory Listing - [select for diffs]
Modified Thu Jul 12 17:08:14 2007 UTC (18 years, 7 months ago) by gezelter
Diff to previous 1154 , to selected 839

Broken files on install

Revision 1154 - Directory Listing - [select for diffs]
Modified Mon Jul 9 21:05:41 2007 UTC (18 years, 7 months ago) by chuckv
Diff to previous 1134 , to selected 839

Added MnM forcefield.

Revision 1134 - Directory Listing - [select for diffs]
Modified Sat May 26 17:42:05 2007 UTC (18 years, 8 months ago) by chuckv
Diff to previous 1081 , to selected 839

Changes to sutton-chen force.

Revision 1081 - Directory Listing - [select for diffs]
Modified Thu Oct 19 20:49:05 2006 UTC (19 years, 4 months ago) by gezelter
Diff to previous 1024 , to selected 839

updated OpenBabel to version 2.0.2

Revision 1024 - Directory Listing - [select for diffs]
Modified Wed Aug 30 18:42:29 2006 UTC (19 years, 5 months ago) by tim
Diff to previous 1007 , to selected 839

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 1007 - Directory Listing - [select for diffs]
Modified Wed Jul 19 12:33:20 2006 UTC (19 years, 7 months ago) by chrisfen
Diff to previous 983 , to selected 839

Added TRED parameters to forcefield

Revision 983 - Directory Listing - [select for diffs]
Modified Tue Jun 6 17:43:28 2006 UTC (19 years, 8 months ago) by gezelter
Diff to previous 981 , to selected 839

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

Revision 981 - Directory Listing - [select for diffs]
Modified Mon Jun 5 18:24:45 2006 UTC (19 years, 8 months ago) by gezelter
Diff to previous 979 , to selected 839

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 979 - Directory Listing - [select for diffs]
Modified Thu May 25 21:40:57 2006 UTC (19 years, 8 months ago) by chrisfen
Diff to previous 885 , to selected 839

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

Revision 885 - Directory Listing - [select for diffs]
Modified Wed Feb 8 18:21:40 2006 UTC (20 years ago) by chrisfen
Diff to previous 862 , to selected 839

added DPD molecule type parameters

Revision 862 - Directory Listing - [select for diffs]
Modified Fri Jan 13 00:09:34 2006 UTC (20 years, 1 month ago) by chuckv
Diff to previous 855 , to selected 839

Changes in Sutton-Chen units

Revision 855 - Directory Listing - [select for diffs]
Modified Thu Jan 12 20:01:14 2006 UTC (20 years, 1 month ago) by gezelter
Diff to previous 843 , to selected 839

All of the OpenBabel stuff needs to be installed

Revision 843 - Directory Listing - [select for diffs]
Modified Tue Jan 10 22:55:08 2006 UTC (20 years, 1 month ago) by chuckv
Diff to previous 839

Changed conversion factor.

Revision 839 - Directory Listing - [selected]
Modified Mon Jan 9 19:26:27 2006 UTC (20 years, 1 month ago) by chuckv
Diff to previous 836

Added energy scaling to section parsers.

Revision 836 - Directory Listing - [select for diffs]
Modified Fri Jan 6 20:27:15 2006 UTC (20 years, 1 month ago) by chuckv
Diff to previous 830 , to selected 839

Add force file.

Revision 830 - Directory Listing - [select for diffs]
Modified Thu Dec 29 20:19:23 2005 UTC (20 years, 1 month ago) by chuckv
Diff to previous 785 , to selected 839

Changes in forcefield.

Revision 785 - Directory Listing - [select for diffs]
Modified Mon Dec 5 19:07:29 2005 UTC (20 years, 2 months ago) by gezelter
Diff to previous 760 , to selected 839

Adding .frc file for CLAYFF

Revision 760 - Directory Listing - [select for diffs]
Modified Mon Nov 21 14:59:34 2005 UTC (20 years, 2 months ago) by tim
Diff to previous 732 , to selected 839

adding openbabel data files

Revision 732 - Directory Listing - [select for diffs]
Modified Tue Nov 15 15:34:09 2005 UTC (20 years, 3 months ago) by chuckv
Diff to previous 722 , to selected 839

Added sutton-chen to makefile.

Revision 722 - Directory Listing - [select for diffs]
Modified Wed Nov 9 00:11:15 2005 UTC (20 years, 3 months ago) by chuckv
Diff to previous 697 , to selected 839

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

Revision 697 - Directory Listing - [select for diffs]
Modified Wed Oct 26 23:30:23 2005 UTC (20 years, 3 months ago) by chrisfen
Diff to previous 684 , to selected 839

added a test atom type

Revision 684 - Directory Listing - [select for diffs]
Modified Tue Oct 18 21:13:21 2005 UTC (20 years, 4 months ago) by gezelter
Diff to previous 683 , to selected 839

Fixing GB parameters

Revision 683 - Directory Listing - [select for diffs]
Modified Tue Oct 18 18:36:14 2005 UTC (20 years, 4 months ago) by kdaily
Diff to previous 668 , to selected 839

Changed the parameters for the Gay-Berne type

Revision 668 - Directory Listing - [select for diffs]
Modified Fri Oct 14 15:44:37 2005 UTC (20 years, 4 months ago) by kdaily
Diff to previous 660 , to selected 839

Add parts for the GayBerne LJ

Revision 660 - Directory Listing - [select for diffs]
Modified Wed Oct 12 21:00:11 2005 UTC (20 years, 4 months ago) by gezelter
Diff to previous 634 , to selected 839

Messing with 2-point water models

Revision 634 - Directory Listing - [select for diffs]
Modified Wed Sep 28 16:32:21 2005 UTC (20 years, 4 months ago) by gezelter
Diff to previous 593 , to selected 839

Added DIP atom types for 2-point water model

Revision 593 - Directory Listing - [select for diffs]
Modified Thu Sep 15 00:10:58 2005 UTC (20 years, 5 months ago) by chrisfen
Diff to previous 550 , to selected 839

re-added Cl- and Na+

Revision 550 - Directory Listing - [select for diffs]
Modified Sun May 29 21:14:38 2005 UTC (20 years, 8 months ago) by chrisfen
Diff to previous 535 , to selected 839

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

Revision 535 - Directory Listing - [select for diffs]
Modified Wed May 18 19:06:22 2005 UTC (20 years, 9 months ago) by chrisfen
Diff to previous 532 , to selected 839

just some tap changes

Revision 532 - Directory Listing - [select for diffs]
Modified Tue May 17 22:35:01 2005 UTC (20 years, 9 months ago) by chrisfen
Diff to previous 529 , to selected 839

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

Revision 529 - Directory Listing - [select for diffs]
Modified Tue May 17 02:09:25 2005 UTC (20 years, 9 months ago) by kdaily
Diff to previous 528 , to selected 839

added gb

Revision 528 - Directory Listing - [select for diffs]
Modified Fri May 13 20:36:15 2005 UTC (20 years, 9 months ago) by chrisfen
Diff to previous 527 , to selected 839

Better tap

Revision 527 - Directory Listing - [select for diffs]
Modified Thu May 12 19:43:48 2005 UTC (20 years, 9 months ago) by chrisfen
Diff to previous 524 , to selected 839

Couple of changes for TAP water.  Need to parametrize.

Revision 524 - Directory Listing - [select for diffs]
Modified Thu May 5 15:06:04 2005 UTC (20 years, 9 months ago) by chrisfen
Diff to previous 523 , to selected 839

Changed SHED to TAP

Revision 523 - Directory Listing - [select for diffs]
Modified Thu May 5 14:47:35 2005 UTC (20 years, 9 months ago) by chrisfen
Diff to previous 519 , to selected 839

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

Revision 519 - Directory Listing - [select for diffs]
Modified Fri Apr 29 16:26:27 2005 UTC (20 years, 9 months ago) by chrisfen
Diff to previous 464 , to selected 839

Added TIP4P-Ew

Revision 464 - Directory Listing - [select for diffs]
Modified Mon Apr 11 20:18:53 2005 UTC (20 years, 10 months ago) by chrisfen
Diff to previous 454 , to selected 839

fixing of the quadrupoles

Revision 454 - Directory Listing - [select for diffs]
Modified Fri Apr 8 14:41:40 2005 UTC (20 years, 10 months ago) by chrisfen
Diff to previous 446 , to selected 839

added Cl- and Na+

Revision 446 - Directory Listing - [select for diffs]
Modified Mon Mar 21 22:34:40 2005 UTC (20 years, 11 months ago) by chrisfen
Diff to previous 444 , to selected 839

Corrected changes to the forcefield files

Revision 444 - Directory Listing - [select for diffs]
Modified Mon Mar 21 20:50:44 2005 UTC (20 years, 11 months ago) by chrisfen
Diff to previous 433 , to selected 839

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

Revision 433 - Directory Listing - [select for diffs]
Modified Fri Mar 11 15:52:59 2005 UTC (20 years, 11 months ago) by gezelter
Diff to previous 418 , to selected 839

quadrupoles for SSD models

Revision 418 - Directory Listing - [select for diffs]
Modified Thu Mar 10 16:14:07 2005 UTC (20 years, 11 months ago) by tim
Diff to previous 414 , to selected 839

minor change

Revision 414 - Directory Listing - [select for diffs]
Modified Wed Mar 9 17:58:33 2005 UTC (20 years, 11 months ago) by tim
Diff to previous 412 , to selected 839

fix a bug in SectionParser (lineNo is not updated)

Revision 412 - Directory Listing - [select for diffs]
Modified Wed Mar 9 17:28:11 2005 UTC (20 years, 11 months ago) by tim
Diff to previous 399 , to selected 839

change the format of DUFF2

Revision 399 - Directory Listing - [select for diffs]
Modified Tue Mar 8 21:05:18 2005 UTC (20 years, 11 months ago) by gezelter
Diff to previous 272 , to selected 839

Added a charge for Chlorine

Revision 272 - Directory Listing - [select for diffs]
Modified Mon Jan 17 22:17:20 2005 UTC (21 years, 1 month ago) by tim
Diff to previous 268 , to selected 839

forget to set dipole for lipid head group

Revision 268 - Directory Listing - [select for diffs]
Modified Fri Jan 14 21:37:28 2005 UTC (21 years, 1 month ago) by tim
Diff to previous 245 , to selected 839

sync Makefile

Revision 245 - Directory Listing - [select for diffs]
Modified Wed Jan 12 17:25:52 2005 UTC (21 years, 1 month ago) by tim
Diff to previous 244 , to selected 839

remove some useless force fields

Revision 244 - Directory Listing - [select for diffs]
Modified Tue Jan 11 16:36:50 2005 UTC (21 years, 1 month ago) by tim
Diff to previous 243 , to selected 839

adding new format of EAM force field

Revision 243 - Directory Listing - [select for diffs]
Modified Tue Jan 11 16:23:42 2005 UTC (21 years, 1 month ago) by tim
Diff to previous 241 , to selected 839

rename newDUFF.frc to DUFF2.frc

Revision 241 - Directory Listing - [select for diffs]
Modified Thu Dec 16 19:00:23 2004 UTC (21 years, 2 months ago) by tim
Diff to previous 237 , to selected 839

adding new EAM force field files

Revision 237 - Directory Listing - [select for diffs]
Modified Tue Dec 7 02:18:54 2004 UTC (21 years, 2 months ago) by tim
Diff to previous 236 , to selected 839

merge WATER force field into DUFF

Revision 236 - Directory Listing - [select for diffs]
Modified Tue Dec 7 01:33:42 2004 UTC (21 years, 2 months ago) by tim
Diff to previous 235 , to selected 839

change the force constant of bonds

Revision 235 - Directory Listing - [select for diffs]
Modified Sun Dec 5 22:21:55 2004 UTC (21 years, 2 months ago) by tim
Diff to previous 234 , to selected 839

minor fix in DUFF

Revision 234 - Directory Listing - [select for diffs]
Modified Sun Dec 5 17:12:18 2004 UTC (21 years, 2 months ago) by tim
Diff to previous 233 , to selected 839

minor fix in force field file

Revision 233 - Directory Listing - [select for diffs]
Modified Fri Dec 3 00:06:11 2004 UTC (21 years, 2 months ago) by tim
Diff to previous 232 , to selected 839

minor fix

Revision 232 - Directory Listing - [select for diffs]
Modified Thu Dec 2 23:15:04 2004 UTC (21 years, 2 months ago) by tim
Diff to previous 219 , to selected 839

new ForceField format

Revision 219 - Directory Listing - [select for diffs]
Modified Fri Nov 19 20:37:11 2004 UTC (21 years, 3 months ago) by tim
Diff to previous 218 , to selected 839

new DUFF forcefield

Revision 218 - Directory Listing - [select for diffs]
Modified Thu Nov 18 21:42:31 2004 UTC (21 years, 3 months ago) by tim
Diff to previous 58 , to selected 839

adding new format DUFF force field

Revision 58 - Directory Listing - [select for diffs]
Modified Mon Oct 11 14:26:10 2004 UTC (21 years, 4 months ago) by tim
Diff to previous 2 , to selected 839

add Makefile

Revision 2 - Directory Listing - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (21 years, 4 months ago) by gezelter
Diff to selected 839

Import of OOPSE v. 2.0

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