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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
Revision 621 - (view) (annotate) - [select for diffs]
Modified Wed Jul 16 02:11:02 2003 UTC (21 years, 9 months ago) by gezelter
File length: 35617 byte(s)
Diff to previous 616 
more fixes for box changes
Revision 616 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 18:52:16 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 35585 byte(s)
Diff to previous 614 
cleaned up simSetup
Revision 614 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 17:57:04 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 35613 byte(s)
Diff to previous 605 
fixed some bugs, Changed entry_plug to info where appropriate
Revision 605 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 03:27:24 2003 UTC (21 years, 9 months ago) by gezelter
File length: 37502 byte(s)
Diff to previous 604 
Bugfix in NPTim, fixes for NPTfm
Revision 604 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 03:08:00 2003 UTC (21 years, 9 months ago) by gezelter
File length: 36357 byte(s)
Diff to previous 586 
Checking in changes for NPTim
Revision 586 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 22:14:06 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 35019 byte(s)
Diff to previous 582 
Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.
Revision 582 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 15:33:46 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 32900 byte(s)
Diff to previous 580 
adding in dan's NPT stuff
Revision 580 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 13:56:36 2003 UTC (21 years, 9 months ago) by gezelter
File length: 32896 byte(s)
Diff to previous 572 
Fixes and merging NPTf
Revision 572 - (view) (annotate) - [select for diffs]
Modified Wed Jul 2 21:26:55 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 32766 byte(s)
Diff to previous 567 
fixed the bugs introduced by switching the periodic box to a matrix
Revision 567 - (view) (annotate) - [select for diffs]
Modified Wed Jun 25 21:12:14 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 32648 byte(s)
Diff to previous 561 
Changed over the bonds to Harmonic bonds in the DUFF frc file

fixed constraints.
Revision 561 - (view) (annotate) - [select for diffs]
Modified Fri Jun 20 20:29:36 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 32642 byte(s)
Diff to previous 558 
Most of the integrator and NVT seem to be working now.
Revision 558 - (view) (annotate) - [select for diffs]
Modified Thu Jun 19 19:21:23 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 31983 byte(s)
Diff to previous 557 
finished the basics of the integrator and SimSetup.cpp
Revision 557 - (view) (annotate) - [select for diffs]
Modified Thu Jun 19 19:11:53 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 31945 byte(s)
Diff to previous 555 
 doing some work on SimSetup to clean it up / get it to work with the new Integrator.
Revision 555 - (view) (annotate) - [select for diffs]
Modified Tue Jun 17 21:56:15 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 31242 byte(s)
Diff to previous 504 
Added Teng's parmeters fro the ghost Bend in TraPPE_Ex

some work on the integrator. ( incomplete)
Revision 504 - (view) (annotate) - [select for diffs]
Modified Thu Apr 17 21:54:18 2003 UTC (22 years ago) by mmeineke
File length: 31304 byte(s)
Diff to previous 491 
fixed up sysBuild to where it should now build our systems
Revision 491 - (view) (annotate) - [select for diffs]
Modified Fri Apr 11 18:46:37 2003 UTC (22 years ago) by mmeineke
File length: 31408 byte(s)
Diff to previous 490 
fixed a memory bug in Fortran, where molMembershipArray was declared nLocal instead of nGlobal.
Revision 490 - (view) (annotate) - [select for diffs]
Modified Fri Apr 11 15:16:59 2003 UTC (22 years ago) by gezelter
File length: 31580 byte(s)
Diff to previous 489 
Bug fix in progress for NPT
Revision 489 - (view) (annotate) - [select for diffs]
Modified Thu Apr 10 20:08:56 2003 UTC (22 years ago) by mmeineke
File length: 31137 byte(s)
Diff to previous 487 
 added a globalIndex counter to Molecule
Revision 487 - (view) (annotate) - [select for diffs]
Modified Thu Apr 10 16:27:21 2003 UTC (22 years ago) by mmeineke
File length: 31028 byte(s)
Diff to previous 483 
fixed a n mpi init bug in SimSetup. caused a miscalculation of nLocal.
Revision 483 - (view) (annotate) - [select for diffs]
Modified Wed Apr 9 04:06:43 2003 UTC (22 years ago) by gezelter
File length: 31023 byte(s)
Diff to previous 481 
fixes for NPT and NVT
Revision 481 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 21:35:49 2003 UTC (22 years ago) by gezelter
File length: 31056 byte(s)
Diff to previous 474 
Fixes for NPT / NVT
Revision 474 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 21:42:19 2003 UTC (22 years ago) by gezelter
File length: 29435 byte(s)
Diff to previous 469 
Fixes for NPT and NVT
Revision 469 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 20:06:31 2003 UTC (22 years ago) by mmeineke
File length: 29248 byte(s)
Diff to previous 466 
bug fixes
Revision 466 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 14:30:36 2003 UTC (22 years ago) by gezelter
File length: 29095 byte(s)
Diff to previous 443 
Added ExtendedSystem infrastructure for NPT and NVT calculations
Revision 443 - (view) (annotate) - [select for diffs]
Modified Wed Apr 2 22:19:03 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 28017 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 (22 years, 1 month ago) by chuckv
File length: 28076 byte(s)
Diff to previous 435 
Fixes in MPI force calc and in Trappe_Ex parsing.
Revision 435 - (view) (annotate) - [select for diffs]
Modified Fri Mar 28 19:33:37 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 27960 byte(s)
Diff to previous 434 
fixed a bug where the Excludes were not being created properly
Revision 434 - (view) (annotate) - [select for diffs]
Modified Fri Mar 28 19:30:59 2003 UTC (22 years, 1 month ago) by chuckv
File length: 27959 byte(s)
Diff to previous 432 
mpi fixes and debugging mpi read write from file.
Revision 432 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 23:33:40 2003 UTC (22 years, 1 month ago) by chuckv
File length: 27837 byte(s)
Diff to previous 431 
MPI buggy, fixed mpiRefresh issue.
Revision 431 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 22:16:27 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 27796 byte(s)
Diff to previous 429 
fixed a bug where excludes were not being initialized
Revision 429 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 21:52:21 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 27653 byte(s)
Diff to previous 427 
Fixed a single processor segfault bug.
Revision 427 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 20:48:37 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 27616 byte(s)
Diff to previous 424 
fixed a few more bugs.
Revision 424 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 20:36:16 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 27444 byte(s)
Diff to previous 422 
fixing some compile time bugs
Revision 422 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 19:21:42 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 27745 byte(s)
Diff to previous 420 
finished updating SimSetup to initialize and use the new MPI division of labour, and Molecule class
Revision 420 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 17:32:03 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 27388 byte(s)
Diff to previous 414 
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 414 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 22:02:36 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 35191 byte(s)
Diff to previous 412 
the skeleton for making the molecules is in place. ForceField needs to be updated next.
Revision 412 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 21:50:33 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 34732 byte(s)
Diff to previous 407 
still working on the SimSetup routine. also fixed some things in Exclude.hpp
Revision 407 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 20:22:02 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 31453 byte(s)
Diff to previous 394 
I'm overhauling the molecule class to contain it's own bonds, bends, and torsions.

may god have mercy on my soul.
Revision 394 - (view) (annotate) - [select for diffs]
Modified Mon Mar 24 21:55:34 2003 UTC (22 years, 1 month ago) by gezelter
File length: 28848 byte(s)
Diff to previous 378 
electrostatic changes for dipole / RF separation
Revision 378 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 17:42:12 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 26871 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/SimSetup.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 (22 years, 1 month ago) by mmeineke
Original Path: branches/mmeineke/OOPSE/libmdtools/SimSetup.cpp
File length: 26871 byte(s) 
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