[ViewVC] Log of: OpenMD/trunk/forceFields

Revision 1024 - Directory Listing - [select for diffs]
Modified Wed Aug 30 18:42:29 2006 UTC (18 years, 8 months ago) by tim
Diff to previous 1007 , to selected 2

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 (18 years, 9 months ago) by chrisfen
Diff to previous 983 , to selected 2

Added TRED parameters to forcefield

Revision 983 - Directory Listing - [select for diffs]
Modified Tue Jun 6 17:43:28 2006 UTC (18 years, 11 months ago) by gezelter
Diff to previous 981 , to selected 2

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 (18 years, 11 months ago) by gezelter
Diff to previous 979 , to selected 2

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 (18 years, 11 months ago) by chrisfen
Diff to previous 885 , to selected 2

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 (19 years, 3 months ago) by chrisfen
Diff to previous 862 , to selected 2

added DPD molecule type parameters

Revision 862 - Directory Listing - [select for diffs]
Modified Fri Jan 13 00:09:34 2006 UTC (19 years, 4 months ago) by chuckv
Diff to previous 855 , to selected 2

Changes in Sutton-Chen units

Revision 855 - Directory Listing - [select for diffs]
Modified Thu Jan 12 20:01:14 2006 UTC (19 years, 4 months ago) by gezelter
Diff to previous 843 , to selected 2

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 (19 years, 4 months ago) by chuckv
Diff to previous 839 , to selected 2

Changed conversion factor.

Revision 839 - Directory Listing - [select for diffs]
Modified Mon Jan 9 19:26:27 2006 UTC (19 years, 4 months ago) by chuckv
Diff to previous 836 , to selected 2

Added energy scaling to section parsers.

Revision 836 - Directory Listing - [select for diffs]
Modified Fri Jan 6 20:27:15 2006 UTC (19 years, 4 months ago) by chuckv
Diff to previous 830 , to selected 2

Add force file.

Revision 830 - Directory Listing - [select for diffs]
Modified Thu Dec 29 20:19:23 2005 UTC (19 years, 4 months ago) by chuckv
Diff to previous 785 , to selected 2

Changes in forcefield.

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

Adding .frc file for CLAYFF

Revision 760 - Directory Listing - [select for diffs]
Modified Mon Nov 21 14:59:34 2005 UTC (19 years, 5 months ago) by tim
Diff to previous 732 , to selected 2

adding openbabel data files

Revision 732 - Directory Listing - [select for diffs]
Modified Tue Nov 15 15:34:09 2005 UTC (19 years, 6 months ago) by chuckv
Diff to previous 722 , to selected 2

Added sutton-chen to makefile.

Revision 722 - Directory Listing - [select for diffs]
Modified Wed Nov 9 00:11:15 2005 UTC (19 years, 6 months ago) by chuckv
Diff to previous 697 , to selected 2

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 (19 years, 6 months ago) by chrisfen
Diff to previous 684 , to selected 2

added a test atom type

Revision 684 - Directory Listing - [select for diffs]
Modified Tue Oct 18 21:13:21 2005 UTC (19 years, 6 months ago) by gezelter
Diff to previous 683 , to selected 2

Fixing GB parameters

Revision 683 - Directory Listing - [select for diffs]
Modified Tue Oct 18 18:36:14 2005 UTC (19 years, 6 months ago) by kdaily
Diff to previous 668 , to selected 2

Changed the parameters for the Gay-Berne type

Revision 668 - Directory Listing - [select for diffs]
Modified Fri Oct 14 15:44:37 2005 UTC (19 years, 7 months ago) by kdaily
Diff to previous 660 , to selected 2

Add parts for the GayBerne LJ

Revision 660 - Directory Listing - [select for diffs]
Modified Wed Oct 12 21:00:11 2005 UTC (19 years, 7 months ago) by gezelter
Diff to previous 634 , to selected 2

Messing with 2-point water models

Revision 634 - Directory Listing - [select for diffs]
Modified Wed Sep 28 16:32:21 2005 UTC (19 years, 7 months ago) by gezelter
Diff to previous 593 , to selected 2

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 (19 years, 8 months ago) by chrisfen
Diff to previous 550 , to selected 2

re-added Cl- and Na+

Revision 550 - Directory Listing - [select for diffs]
Modified Sun May 29 21:14:38 2005 UTC (19 years, 11 months ago) by chrisfen
Diff to previous 535 , to selected 2

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 (19 years, 11 months ago) by chrisfen
Diff to previous 532 , to selected 2

just some tap changes

Revision 532 - Directory Listing - [select for diffs]
Modified Tue May 17 22:35:01 2005 UTC (20 years ago) by chrisfen
Diff to previous 529 , to selected 2

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 ago) by kdaily
Diff to previous 528 , to selected 2

added gb

Revision 528 - Directory Listing - [select for diffs]
Modified Fri May 13 20:36:15 2005 UTC (20 years ago) by chrisfen
Diff to previous 527 , to selected 2

Better tap

Revision 527 - Directory Listing - [select for diffs]
Modified Thu May 12 19:43:48 2005 UTC (20 years ago) by chrisfen
Diff to previous 524 , to selected 2

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 ago) by chrisfen
Diff to previous 523 , to selected 2

Changed SHED to TAP

Revision 523 - Directory Listing - [select for diffs]
Modified Thu May 5 14:47:35 2005 UTC (20 years ago) by chrisfen
Diff to previous 519 , to selected 2

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 ago) by chrisfen
Diff to previous 464 , to selected 2

Added TIP4P-Ew

Revision 464 - Directory Listing - [select for diffs]
Modified Mon Apr 11 20:18:53 2005 UTC (20 years, 1 month ago) by chrisfen
Diff to previous 454 , to selected 2

fixing of the quadrupoles

Revision 454 - Directory Listing - [select for diffs]
Modified Fri Apr 8 14:41:40 2005 UTC (20 years, 1 month ago) by chrisfen
Diff to previous 446 , to selected 2

added Cl- and Na+

Revision 446 - Directory Listing - [select for diffs]
Modified Mon Mar 21 22:34:40 2005 UTC (20 years, 1 month ago) by chrisfen
Diff to previous 444 , to selected 2

Corrected changes to the forcefield files

Revision 444 - Directory Listing - [select for diffs]
Modified Mon Mar 21 20:50:44 2005 UTC (20 years, 1 month ago) by chrisfen
Diff to previous 433 , to selected 2

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, 2 months ago) by gezelter
Diff to previous 418 , to selected 2

quadrupoles for SSD models

Revision 418 - Directory Listing - [select for diffs]
Modified Thu Mar 10 16:14:07 2005 UTC (20 years, 2 months ago) by tim
Diff to previous 414 , to selected 2

minor change

Revision 414 - Directory Listing - [select for diffs]
Modified Wed Mar 9 17:58:33 2005 UTC (20 years, 2 months ago) by tim
Diff to previous 412 , to selected 2

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, 2 months ago) by tim
Diff to previous 399 , to selected 2

change the format of DUFF2

Revision 399 - Directory Listing - [select for diffs]
Modified Tue Mar 8 21:05:18 2005 UTC (20 years, 2 months ago) by gezelter
Diff to previous 272 , to selected 2

Added a charge for Chlorine

Revision 272 - Directory Listing - [select for diffs]
Modified Mon Jan 17 22:17:20 2005 UTC (20 years, 3 months ago) by tim
Diff to previous 268 , to selected 2

forget to set dipole for lipid head group

Revision 268 - Directory Listing - [select for diffs]
Modified Fri Jan 14 21:37:28 2005 UTC (20 years, 4 months ago) by tim
Diff to previous 245 , to selected 2

sync Makefile

Revision 245 - Directory Listing - [select for diffs]
Modified Wed Jan 12 17:25:52 2005 UTC (20 years, 4 months ago) by tim
Diff to previous 244 , to selected 2

remove some useless force fields

Revision 244 - Directory Listing - [select for diffs]
Modified Tue Jan 11 16:36:50 2005 UTC (20 years, 4 months ago) by tim
Diff to previous 243 , to selected 2

adding new format of EAM force field

Revision 243 - Directory Listing - [select for diffs]
Modified Tue Jan 11 16:23:42 2005 UTC (20 years, 4 months ago) by tim
Diff to previous 241 , to selected 2

rename newDUFF.frc to DUFF2.frc

Revision 241 - Directory Listing - [select for diffs]
Modified Thu Dec 16 19:00:23 2004 UTC (20 years, 5 months ago) by tim
Diff to previous 237 , to selected 2

adding new EAM force field files

Revision 237 - Directory Listing - [select for diffs]
Modified Tue Dec 7 02:18:54 2004 UTC (20 years, 5 months ago) by tim
Diff to previous 236 , to selected 2

merge WATER force field into DUFF

Revision 236 - Directory Listing - [select for diffs]
Modified Tue Dec 7 01:33:42 2004 UTC (20 years, 5 months ago) by tim
Diff to previous 235 , to selected 2

change the force constant of bonds

Revision 235 - Directory Listing - [select for diffs]
Modified Sun Dec 5 22:21:55 2004 UTC (20 years, 5 months ago) by tim
Diff to previous 234 , to selected 2

minor fix in DUFF

Revision 234 - Directory Listing - [select for diffs]
Modified Sun Dec 5 17:12:18 2004 UTC (20 years, 5 months ago) by tim
Diff to previous 233 , to selected 2

minor fix in force field file

Revision 233 - Directory Listing - [select for diffs]
Modified Fri Dec 3 00:06:11 2004 UTC (20 years, 5 months ago) by tim
Diff to previous 232 , to selected 2

minor fix

Revision 232 - Directory Listing - [select for diffs]
Modified Thu Dec 2 23:15:04 2004 UTC (20 years, 5 months ago) by tim
Diff to previous 219 , to selected 2

new ForceField format

Revision 219 - Directory Listing - [select for diffs]
Modified Fri Nov 19 20:37:11 2004 UTC (20 years, 5 months ago) by tim
Diff to previous 218 , to selected 2

new DUFF forcefield

Revision 218 - Directory Listing - [select for diffs]
Modified Thu Nov 18 21:42:31 2004 UTC (20 years, 5 months ago) by tim
Diff to previous 58 , to selected 2

adding new format DUFF force field

Revision 58 - Directory Listing - [select for diffs]
Modified Mon Oct 11 14:26:10 2004 UTC (20 years, 7 months ago) by tim
Diff to previous 2

add Makefile

Revision 2 - Directory Listing - [selected]
Added Fri Sep 24 04:16:43 2004 UTC (20 years, 7 months ago) by gezelter

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