[ViewVC] Log of: group/trunk/OOPSE/libmdtools/ForceFields.cpp

Revision 1258 - (view) (annotate) - [select for diffs]
Modified Thu Jun 10 17:09:16 2004 UTC (20 years ago) by chrisfen
File length: 6695 byte(s)
Diff to previous 1213

Fixed a thermodynamic integration issue.  Force and torque scaling loops over atoms, not stuntdoubles

Revision 1213 - (view) (annotate) - [select for diffs]
Modified Tue Jun 1 18:07:34 2004 UTC (20 years, 1 month ago) by chrisfen
File length: 6743 byte(s)
Diff to previous 1212

Fixed bug in useLiquidThermInt routine in ForceFields.cpp

Revision 1212 - (view) (annotate) - [select for diffs]
Modified Tue Jun 1 17:15:43 2004 UTC (20 years, 1 month ago) by chrisfen
File length: 6904 byte(s)
Diff to previous 1187

Implemented a separate solid and liquid thermodynamic integration routines

Revision 1187 - (view) (annotate) - [select for diffs]
Modified Sat May 22 18:16:18 2004 UTC (20 years, 1 month ago) by chrisfen
File length: 6271 byte(s)
Diff to previous 1180

Fixed Thermodynamic integration code.

Revision 1180 - (view) (annotate) - [select for diffs]
Modified Thu May 20 20:24:07 2004 UTC (20 years, 1 month ago) by chrisfen
File length: 6040 byte(s)
Diff to previous 1167

Several additions... Restraints.cpp and .hpp were included for restraining particles in thermodynamic integration.  By including these, changes were made in Integrator, SimInfo, ForceFeilds, SimSetup, StatWriter, and possibly some other files.  Two bass keywords were also added for performing thermodynamic integration: a lambda value one and a k power one.

Revision 1167 - (view) (annotate) - [select for diffs]
Modified Wed May 12 16:38:45 2004 UTC (20 years, 1 month ago) by tim
File length: 5225 byte(s)
Diff to previous 1158

get rid of rc and massratio from simState, creat cutoff group forevery atom
which does not belong to
cutoff group defined at mdl file

Revision 1158 - (view) (annotate) - [select for diffs]
Modified Tue May 11 21:14:26 2004 UTC (20 years, 1 month ago) by tim
File length: 5896 byte(s)
Diff to previous 1157

fix two bugs in siminfo which cause infinite loop; fix anoter one in CutoffGroup which causes seg fault

Revision 1157 - (view) (annotate) - [select for diffs]
Modified Tue May 11 20:33:41 2004 UTC (20 years, 1 month ago) by tim
File length: 5897 byte(s)
Diff to previous 1150

adding cutoffGroup into OOPSE

Revision 1150 - (view) (annotate) - [select for diffs]
Modified Fri May 7 21:35:05 2004 UTC (20 years, 2 months ago) by gezelter
File length: 4224 byte(s)
Diff to previous 1144

Many changes to get group-based cutoffs to work

Revision 1144 - (view) (annotate) - [select for diffs]
Modified Sat May 1 18:52:38 2004 UTC (20 years, 2 months ago) by tim
File length: 4219 byte(s)
Diff to previous 1142

C++ pass groupList to fortran

Revision 1142 - (view) (annotate) - [select for diffs]
Modified Thu Apr 29 02:11:49 2004 UTC (20 years, 2 months ago) by tim
File length: 4236 byte(s)
Diff to previous 1136

fix an unmatched c/fortran interface

Revision 1136 - (view) (annotate) - [select for diffs]
Modified Tue Apr 27 16:26:44 2004 UTC (20 years, 2 months ago) by tim
File length: 4234 byte(s)
Diff to previous 1097

add center of mass of the molecule and massRation into atom class

Revision 1097 - (view) (annotate) - [select for diffs]
Modified Mon Apr 12 20:32:20 2004 UTC (20 years, 2 months ago) by gezelter
File length: 4100 byte(s)
Diff to previous 892

Changes for RigidBody dynamics (Somewhat extensive)

Revision 892 - (view) (annotate) - [select for diffs]
Modified Mon Dec 22 21:27:04 2003 UTC (20 years, 6 months ago) by chuckv
File length: 2556 byte(s)
Diff to previous 843

Fixes to profile code.

Revision 843 - (view) (annotate) - [select for diffs]
Modified Wed Oct 29 20:41:39 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 2329 byte(s)
Diff to previous 841

fixed a stdlib.h include error in bass.l

fixed a little bug in the first time step, regarding the setting of ecr and est in fortran

Revision 841 - (view) (annotate) - [select for diffs]
Modified Wed Oct 29 17:55:28 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 3403 byte(s)
Diff to previous 829

som efixes to the way rcut is setup, as well as additional debugging comments.

Revision 829 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 16:03:37 2003 UTC (20 years, 8 months ago) by gezelter
File length: 2319 byte(s)
Diff to previous 787

replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.

Revision 787 - (view) (annotate) - [select for diffs]
Modified Thu Sep 25 19:27:15 2003 UTC (20 years, 9 months ago) by mmeineke
File length: 2318 byte(s)
Diff to previous 781

cleaned things with gcc -Wall and g++ -Wall

Revision 781 - (view) (annotate) - [select for diffs]
Modified Mon Sep 22 23:07:57 2003 UTC (20 years, 9 months ago) by tim
File length: 2344 byte(s)
Diff to previous 670

fix bug in calculating maxCutoff

Revision 670 - (view) (annotate) - [select for diffs]
Modified Thu Aug 7 21:47:18 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 2339 byte(s)
Diff to previous 626

switched SimInfo to use a system configuration from SimState rather than arrays from Atom

Revision 626 - (view) (annotate) - [select for diffs]
Modified Wed Jul 16 21:30:56 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 2269 byte(s)
Diff to previous 621

Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.

Revision 621 - (view) (annotate) - [select for diffs]
Modified Wed Jul 16 02:11:02 2003 UTC (20 years, 11 months ago) by gezelter
File length: 2627 byte(s)
Diff to previous 597

more fixes for box changes

Revision 597 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 21:28:54 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 2615 byte(s)
Diff to previous 572

found a bug. Unit vectors were not being updated

Revision 572 - (view) (annotate) - [select for diffs]
Modified Wed Jul 2 21:26:55 2003 UTC (21 years ago) by mmeineke
File length: 2606 byte(s)
Diff to previous 561

fixed the bugs introduced by switching the periodic box to a matrix

Revision 561 - (view) (annotate) - [select for diffs]
Modified Fri Jun 20 20:29:36 2003 UTC (21 years ago) by mmeineke
File length: 2606 byte(s)
Diff to previous 484

Most of the integrator and NVT seem to be working now.

Revision 484 - (view) (annotate) - [select for diffs]
Modified Wed Apr 9 13:59:35 2003 UTC (21 years, 2 months ago) by gezelter
File length: 2564 byte(s)
Diff to previous 479

Added volume and enthalpy to status file

Revision 479 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 15:20:44 2003 UTC (21 years, 3 months ago) by chuckv
File length: 2941 byte(s)
Diff to previous 472

fixes for NVT

Revision 472 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 21:16:35 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 2966 byte(s)
Diff to previous 447

doing some testing in sticky through Symplectic.

Revision 447 - (view) (annotate) - [select for diffs]
Modified Thu Apr 3 20:21:54 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 2915 byte(s)
Diff to previous 443

fixed some small things with simError.h

Revision 443 - (view) (annotate) - [select for diffs]
Modified Wed Apr 2 22:19:03 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 2904 byte(s)
Diff to previous 438

dipoles mostly work, but there is a memory leak somewhere.

Revision 438 - (view) (annotate) - [select for diffs]
Modified Mon Mar 31 21:50:59 2003 UTC (21 years, 3 months ago) by chuckv
File length: 2522 byte(s)
Diff to previous 428

Fixes in MPI force calc and in Trappe_Ex parsing.

Revision 428 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 21:07:14 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 2519 byte(s)
Diff to previous 424

fixed the compile time bugs, Source builds and links

Revision 424 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 20:36:16 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 2501 byte(s)
Diff to previous 423

fixing some compile time bugs

Revision 423 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 20:12:15 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 2502 byte(s)
Diff to previous 420

I have implemeted Molecules everywhere I could remember to.
will now attempt to compile.

Revision 420 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 17:32:03 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 2508 byte(s)
Diff to previous 393

LJ_FF has been converted to the new Molecule model. TraPPE_Ex is currently being updated.
SimSetups routines are writtten, but not yet called.

Revision 393 - (view) (annotate) - [select for diffs]
Modified Mon Mar 24 18:33:51 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 1919 byte(s)
Diff to previous 389

little bug fixes here and there

Revision 389 - (view) (annotate) - [select for diffs]
Modified Mon Mar 24 15:26:05 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 1915 byte(s)
Diff to previous 378

fixed bug where short range interactions were not being calculated.

removed some debug print statements

Revision 378 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 17:42:12 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 1820 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/ForceFields.cpp revision 377
Diff to previous 377

This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.

Revision 377 - (view) (annotate) - [select for diffs]
Added Fri Mar 21 17:42:12 2003 UTC (21 years, 3 months ago) by mmeineke
Original Path: branches/mmeineke/OOPSE/libmdtools/ForceFields.cpp
File length: 1820 byte(s)

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