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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
Revision 725 - (view) (annotate) - [select for diffs]
Modified Tue Aug 26 20:29:26 2003 UTC (21 years, 8 months ago) by tim
File length: 16269 byte(s)
Diff to previous 711 
*** empty log message ***
Revision 711 - (view) (annotate) - [select for diffs]
Modified Fri Aug 22 20:04:39 2003 UTC (21 years, 8 months ago) by mmeineke
File length: 15738 byte(s)
Diff to previous 693 
small bug fix on frequency of output dumps.
Revision 693 - (view) (annotate) - [select for diffs]
Modified Wed Aug 13 19:21:53 2003 UTC (21 years, 8 months ago) by tim
File length: 15685 byte(s)
Diff to previous 677 
harmonic potential & z-contraint method
Revision 677 - (view) (annotate) - [select for diffs]
Modified Mon Aug 11 19:41:36 2003 UTC (21 years, 8 months ago) by tim
File length: 15660 byte(s)
Diff to previous 645 
added method of moving zconstraint molecules to specified positions
Revision 645 - (view) (annotate) - [select for diffs]
Modified Tue Jul 22 19:54:52 2003 UTC (21 years, 9 months ago) by tim
File length: 15473 byte(s)
Diff to previous 643 
*** empty log message ***
Revision 643 - (view) (annotate) - [select for diffs]
Modified Mon Jul 21 21:27:40 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 15208 byte(s)
Diff to previous 641 
some initial changes to Dumpwriter and friends to accomadate random file access
Revision 641 - (view) (annotate) - [select for diffs]
Modified Mon Jul 21 16:23:10 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 15235 byte(s)
Diff to previous 637 
fixed Initializefrom file to start the simulation from the time specified in the init file.
Revision 637 - (view) (annotate) - [select for diffs]
Modified Thu Jul 17 21:50:01 2003 UTC (21 years, 9 months ago) by gezelter
File length: 15197 byte(s)
Diff to previous 614 
Started work on a DumpReader
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: 15168 byte(s)
Diff to previous 601 
fixed some bugs, Changed entry_plug to info where appropriate
Revision 601 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 23:06:09 2003 UTC (21 years, 9 months ago) by gezelter
File length: 15009 byte(s)
Diff to previous 600 
Removed some debugging write statements
Revision 600 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 22:38:13 2003 UTC (21 years, 9 months ago) by gezelter
File length: 15099 byte(s)
Diff to previous 597 
Fixes for get and set routines in Atom and DirectionalAtom
Revision 597 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 21:28:54 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 15329 byte(s)
Diff to previous 594 
found a bug. Unit vectors were not being updated
Revision 594 - (view) (annotate) - [select for diffs]
Modified Fri Jul 11 22:34:48 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 15654 byte(s)
Diff to previous 572 
working on som integrator bugs
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: 14634 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: 15366 byte(s)
Diff to previous 563 
Changed over the bonds to Harmonic bonds in the DUFF frc file

fixed constraints.
Revision 563 - (view) (annotate) - [select for diffs]
Modified Mon Jun 23 21:24:03 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 15623 byte(s)
Diff to previous 561 
Doing some work to debug the constraint code.
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: 15512 byte(s)
Diff to previous 559 
Most of the integrator and NVT seem to be working now.
Revision 559 - (view) (annotate) - [select for diffs]
Modified Thu Jun 19 22:02:44 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 15958 byte(s)
Diff to previous 558 
slowly converting to new integrator and forcefield names.
Revision 558 - (view) (annotate) - [select for diffs]
Added Thu Jun 19 19:21:23 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 15703 byte(s) 
finished the basics of the integrator and SimSetup.cpp

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