[ViewVC] Log of: OpenMD/trunk/forceFields/DUFF2.frc

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

Added TRED parameters to forcefield

Revision 983 - (view) (annotate) - [select for diffs]
Modified Tue Jun 6 17:43:28 2006 UTC (18 years, 11 months ago) by gezelter
File length: 12322 byte(s)
Diff to previous 981

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
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).

Revision 979 - (view) (annotate) - [select for diffs]
Modified Thu May 25 21:40:57 2006 UTC (18 years, 11 months ago) by chrisfen
File length: 11754 byte(s)
Diff to previous 885

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, 3 months ago) by chrisfen
File length: 11695 byte(s)
Diff to previous 697

added DPD molecule type parameters

Revision 697 - (view) (annotate) - [select for diffs]
Modified Wed Oct 26 23:30:23 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 11664 byte(s)
Diff to previous 684

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
File length: 11490 byte(s)
Diff to previous 683

Fixing GB parameters

Revision 683 - (view) (annotate) - [select for diffs]
Modified Tue Oct 18 18:36:14 2005 UTC (19 years, 6 months ago) by kdaily
File length: 11496 byte(s)
Diff to previous 668

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
File length: 11520 byte(s)
Diff to previous 660

Add parts for the GayBerne LJ

Revision 660 - (view) (annotate) - [select for diffs]
Modified Wed Oct 12 21:00:11 2005 UTC (19 years, 6 months ago) by gezelter
File length: 11420 byte(s)
Diff to previous 634

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
File length: 11268 byte(s)
Diff to previous 593

Added DIP atom types for 2-point water model

Revision 593 - (view) (annotate) - [select for diffs]
Modified Thu Sep 15 00:10:58 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 11127 byte(s)
Diff to previous 550

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
File length: 11045 byte(s)
Diff to previous 535

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

Revision 535 - (view) (annotate) - [select for diffs]
Modified Wed May 18 19:06:22 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 10934 byte(s)
Diff to previous 532

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
File length: 10934 byte(s)
Diff to previous 529

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

Revision 529 - (view) (annotate) - [select for diffs]
Modified Tue May 17 02:09:25 2005 UTC (19 years, 11 months ago) by kdaily
File length: 10665 byte(s)
Diff to previous 528

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
File length: 10904 byte(s)
Diff to previous 527

Better tap

Revision 527 - (view) (annotate) - [select for diffs]
Modified Thu May 12 19:43:48 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 10905 byte(s)
Diff to previous 524

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
File length: 10905 byte(s)
Diff to previous 523

Changed SHED to TAP

Revision 523 - (view) (annotate) - [select for diffs]
Modified Thu May 5 14:47:35 2005 UTC (20 years ago) by chrisfen
File length: 10910 byte(s)
Diff to previous 519

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
File length: 10628 byte(s)
Diff to previous 464

Added TIP4P-Ew

Revision 464 - (view) (annotate) - [select for diffs]
Modified Mon Apr 11 20:18:53 2005 UTC (20 years ago) by chrisfen
File length: 10535 byte(s)
Diff to previous 454

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
File length: 10594 byte(s)
Diff to previous 446

added Cl- and Na+

Revision 446 - (view) (annotate) - [select for diffs]
Modified Mon Mar 21 22:34:40 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 10459 byte(s)
Diff to previous 444

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
File length: 10459 byte(s)
Diff to previous 433

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

Revision 433 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 15:52:59 2005 UTC (20 years, 2 months ago) by gezelter
File length: 10459 byte(s)
Diff to previous 418

quadrupoles for SSD models

Revision 418 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 16:14:07 2005 UTC (20 years, 2 months ago) by tim
File length: 9797 byte(s)
Diff to previous 414

minor change

Revision 414 - (view) (annotate) - [select for diffs]
Modified Wed Mar 9 17:58:33 2005 UTC (20 years, 2 months ago) by tim
File length: 9797 byte(s)
Diff to previous 412

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, 2 months ago) by tim
File length: 9887 byte(s)
Diff to previous 399

change the format of DUFF2

Revision 399 - (view) (annotate) - [select for diffs]
Modified Tue Mar 8 21:05:18 2005 UTC (20 years, 2 months ago) by gezelter
File length: 9386 byte(s)
Diff to previous 272

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
File length: 9357 byte(s)
Diff to previous 243

forget to set dipole for lipid head group

Revision 243 - (view) (annotate) - [select for diffs]
Added Tue Jan 11 16:23:42 2005 UTC (20 years, 3 months ago) by tim
File length: 9344 byte(s)

rename newDUFF.frc to DUFF2.frc

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