Tracking down a strange bug report.   Fixing some output. Fixing some samples.

Revision 1718 - (view) (annotate) - [select for diffs]
Modified Thu May 24 01:29:59 2012 UTC (12 years, 11 months ago) by gezelter
File length: 18172 byte(s)
Diff to previous 1715

Adding fluctuating charges, still a work in progress

Adding more support structure for Fluctuating Charges.

Revision 1710 - (view) (annotate) - [select for diffs]
Modified Fri May 18 21:44:02 2012 UTC (12 years, 11 months ago) by gezelter
File length: 17917 byte(s)
Diff to previous 1665

Added an adapter layer between the AtomType and the rest of the code to 
handle the bolt-on capabilities of new types. 

Fixed a long-standing bug in how storageLayout was being set to the maximum
possible value.

Started to add infrastructure for Polarizable and fluc-Q calculations.

updated copyright notices

Revision 1540 - (view) (annotate) - [select for diffs]
Modified Mon Jan 17 21:34:36 2011 UTC (14 years, 3 months ago) by gezelter
File length: 18115 byte(s)
Diff to previous 1465

changes for new parallel architecture

Creating busticated version of OpenMD

Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
Original Path: trunk/src/brains/MoleculeCreator.cpp
File length: 17567 byte(s)
Diff to previous 1390

Adding property set to svn entries

Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

Revision 1290 - (view) (annotate) - [select for diffs]
Modified Wed Sep 10 19:51:45 2008 UTC (16 years, 7 months ago) by cli2
Original Path: trunk/src/brains/MoleculeCreator.cpp
File length: 17523 byte(s)
Diff to previous 1277

Inversion fixes and amber mostly working

Changes for implementing Amber force field:  Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.

Revision 809 - (view) (annotate) - [select for diffs]
Modified Mon Dec 12 19:32:50 2005 UTC (19 years, 4 months ago) by gezelter
Original Path: trunk/src/brains/MoleculeCreator.cpp
File length: 14931 byte(s)
Diff to previous 770

made some minor changes to allow compilation with the portland group
compilers

End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser

Revision 647 - (view) (annotate) - [select for diffs]
Modified Wed Oct 5 19:34:01 2005 UTC (19 years, 6 months ago) by tim
Original Path: trunk/src/brains/MoleculeCreator.cpp
File length: 15341 byte(s)
Diff to previous 507

fix a bug in creating cutoffGroup. When
cutoffGroup is turned off, there is a mismatch between group and
center of mass array

xemacs has been drafted to perform our indentation services

Revision 403 - (view) (annotate) - [select for diffs]
Modified Tue Mar 8 21:06:49 2005 UTC (20 years, 1 month ago) by gezelter
Original Path: trunk/src/brains/MoleculeCreator.cpp
File length: 17498 byte(s)
Diff to previous 292

Using OOPSE_itoa and checking a NULL left over from the LinkedList days

adding SelectionManager into SimInfo

Revision 273 - (view) (annotate) - [select for diffs]
Modified Tue Jan 25 17:45:23 2005 UTC (20 years, 3 months ago) by tim
Original Path: trunk/src/brains/MoleculeCreator.cpp
File length: 17465 byte(s)
Diff to previous 246

(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor

merging new_design branch into OOPSE-2.0