Revision 1725 - (view) (annotate) - [select for diffs]
Modified Sat May 26 18:13:43 2012 UTC (12 years, 11 months ago) by gezelter
File length: 12615 byte(s)
Copied from: branches/development/forceFields/DUFF2.frc revision 1724
Diff to previous 1690

Individual ForceField classes have been removed (they were essentially
all duplicates anyway).  

ForceField has moved to brains, and since only one force field is in
play at any time, the ForceFieldFactory and Register methods have been
removed.  

Fixed a number of force files to use new Gay Berne format

Revision 1618 - (view) (annotate) - [select for diffs]
Modified Mon Sep 12 17:09:26 2011 UTC (13 years, 7 months ago) by gezelter
Original Path: branches/development/forceFields/DUFF2.frc
File length: 12697 byte(s)
Diff to previous 1465

Build fixes for qhull 2011, fixes for compilation with PGI.

Creating busticated version of OpenMD

Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path: trunk/forceFields/DUFF2.frc
File length: 12703 byte(s)
Diff to previous 1270

Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

Adding infrastructure for Amber force field

Revision 1007 - (view) (annotate) - [select for diffs]
Modified Wed Jul 19 12:33:20 2006 UTC (18 years, 9 months ago) by chrisfen
Original Path: trunk/forceFields/DUFF2.frc
File length: 12694 byte(s)
Diff to previous 983

Added TRED parameters to forcefield

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

Revision 981 - (view) (annotate) - [select for diffs]
Modified Mon Jun 5 18:24:45 2006 UTC (18 years, 11 months ago) by gezelter
Original Path: trunk/forceFields/DUFF2.frc
File length: 12181 byte(s)
Diff to previous 979

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).

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

Revision 885 - (view) (annotate) - [select for diffs]
Modified Wed Feb 8 18:21:40 2006 UTC (19 years, 2 months ago) by chrisfen
Original Path: trunk/forceFields/DUFF2.frc
File length: 11695 byte(s)
Diff to previous 697

added DPD molecule type parameters

added a test atom type

Revision 684 - (view) (annotate) - [select for diffs]
Modified Tue Oct 18 21:13:21 2005 UTC (19 years, 6 months ago) by gezelter
Original Path: trunk/forceFields/DUFF2.frc
File length: 11490 byte(s)
Diff to previous 683

Fixing GB parameters

Changed the parameters for the Gay-Berne type

Revision 668 - (view) (annotate) - [select for diffs]
Modified Fri Oct 14 15:44:37 2005 UTC (19 years, 6 months ago) by kdaily
Original Path: trunk/forceFields/DUFF2.frc
File length: 11520 byte(s)
Diff to previous 660

Add parts for the GayBerne LJ

Messing with 2-point water models

Revision 634 - (view) (annotate) - [select for diffs]
Modified Wed Sep 28 16:32:21 2005 UTC (19 years, 7 months ago) by gezelter
Original Path: trunk/forceFields/DUFF2.frc
File length: 11268 byte(s)
Diff to previous 593

Added DIP atom types for 2-point water model

re-added Cl- and Na+

Revision 550 - (view) (annotate) - [select for diffs]
Modified Sun May 29 21:14:38 2005 UTC (19 years, 11 months ago) by chrisfen
Original Path: trunk/forceFields/DUFF2.frc
File length: 11045 byte(s)
Diff to previous 535

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

just some tap changes

Revision 532 - (view) (annotate) - [select for diffs]
Modified Tue May 17 22:35:01 2005 UTC (19 years, 11 months ago) by chrisfen
Original Path: trunk/forceFields/DUFF2.frc
File length: 10934 byte(s)
Diff to previous 529

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

added gb

Revision 528 - (view) (annotate) - [select for diffs]
Modified Fri May 13 20:36:15 2005 UTC (19 years, 11 months ago) by chrisfen
Original Path: trunk/forceFields/DUFF2.frc
File length: 10904 byte(s)
Diff to previous 527

Better tap

Couple of changes for TAP water.  Need to parametrize.

Revision 524 - (view) (annotate) - [select for diffs]
Modified Thu May 5 15:06:04 2005 UTC (20 years ago) by chrisfen
Original Path: trunk/forceFields/DUFF2.frc
File length: 10905 byte(s)
Diff to previous 523

Changed SHED to TAP

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

Revision 519 - (view) (annotate) - [select for diffs]
Modified Fri Apr 29 16:26:27 2005 UTC (20 years ago) by chrisfen
Original Path: trunk/forceFields/DUFF2.frc
File length: 10628 byte(s)
Diff to previous 464

Added TIP4P-Ew

fixing of the quadrupoles

Revision 454 - (view) (annotate) - [select for diffs]
Modified Fri Apr 8 14:41:40 2005 UTC (20 years, 1 month ago) by chrisfen
Original Path: trunk/forceFields/DUFF2.frc
File length: 10594 byte(s)
Diff to previous 446

added Cl- and Na+

Corrected changes to the forcefield files

Revision 444 - (view) (annotate) - [select for diffs]
Modified Mon Mar 21 20:50:44 2005 UTC (20 years, 1 month ago) by chrisfen
Original Path: trunk/forceFields/DUFF2.frc
File length: 10459 byte(s)
Diff to previous 433

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

quadrupoles for SSD models

Revision 418 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 16:14:07 2005 UTC (20 years, 1 month ago) by tim
Original Path: trunk/forceFields/DUFF2.frc
File length: 9797 byte(s)
Diff to previous 414

minor change

fix a bug in SectionParser (lineNo is not updated)

Revision 412 - (view) (annotate) - [select for diffs]
Modified Wed Mar 9 17:28:11 2005 UTC (20 years, 1 month ago) by tim
Original Path: trunk/forceFields/DUFF2.frc
File length: 9887 byte(s)
Diff to previous 399

change the format of DUFF2

Added a charge for Chlorine

Revision 272 - (view) (annotate) - [select for diffs]
Modified Mon Jan 17 22:17:20 2005 UTC (20 years, 3 months ago) by tim
Original Path: trunk/forceFields/DUFF2.frc
File length: 9357 byte(s)
Diff to previous 243

forget to set dipole for lipid head group

rename newDUFF.frc to DUFF2.frc