Revision 693 - (view) (annotate) - [select for diffs]
Modified Wed Aug 13 19:21:53 2003 UTC (20 years, 10 months ago) by tim
File length: 15685 byte(s)
Diff to previous 677

harmonic potential & z-contraint method

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 (20 years, 11 months ago) by tim
File length: 15473 byte(s)
Diff to previous 643

*** empty log message ***

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 (20 years, 11 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.

Started work on a DumpReader

Revision 614 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 17:57:04 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 15168 byte(s)
Diff to previous 601

fixed some bugs, Changed entry_plug to info where appropriate

Removed some debugging write statements

Revision 600 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 22:38:13 2003 UTC (20 years, 11 months ago) by gezelter
File length: 15099 byte(s)
Diff to previous 597

Fixes for get and set routines in Atom and DirectionalAtom

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 (20 years, 11 months ago) by mmeineke
File length: 15654 byte(s)
Diff to previous 572

working on som integrator bugs

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 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.

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 ago) by mmeineke
File length: 15512 byte(s)
Diff to previous 559

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

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 ago) by mmeineke
File length: 15703 byte(s)

finished the basics of the integrator and SimSetup.cpp