changes to include the coulombicCorrection selector

Revision 586 - (view) (annotate) - [select for diffs]
Modified Wed Sep 7 20:46:46 2005 UTC (19 years, 7 months ago) by gezelter
File length: 33570 byte(s)
Diff to previous 580

adding c-side interface to change cutoff Policy

made some changes for implementing the wolf potential

Revision 557 - (view) (annotate) - [select for diffs]
Modified Tue May 31 22:31:54 2005 UTC (19 years, 11 months ago) by chuckv
File length: 32337 byte(s)
Diff to previous 555

Changes to remove angular momentum.

Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.

Revision 523 - (view) (annotate) - [select for diffs]
Modified Thu May 5 14:47:35 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 28450 byte(s)
Diff to previous 507

OOPSE setup for TAP water.  It's not parametrized, but OOPSE will now let me run it...

xemacs has been drafted to perform our indentation services

Revision 490 - (view) (annotate) - [select for diffs]
Modified Wed Apr 13 18:41:17 2005 UTC (20 years ago) by tim
File length: 29338 byte(s)
Diff to previous 435

more memory leak are fixed

pairs inside cutoff group should not be excluded

Revision 432 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 15:00:20 2005 UTC (20 years, 1 month ago) by tim
File length: 30310 byte(s)
Diff to previous 430

clean up SimInfo; modify the images of SelectionExpression.html

adding exclude pairs for rigidbody and cutoff group

Revision 413 - (view) (annotate) - [select for diffs]
Modified Wed Mar 9 17:30:29 2005 UTC (20 years, 1 month ago) by tim
File length: 28564 byte(s)
Diff to previous 398

adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;

Fixing a bug in BitSet.cpp

Revision 334 - (view) (annotate) - [select for diffs]
Modified Mon Feb 14 17:57:01 2005 UTC (20 years, 2 months ago) by tim
File length: 28575 byte(s)
Diff to previous 331

begin bug fix

fix a bug in calculating  bytes per stuntdouble

Revision 328 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 20:36:24 2005 UTC (20 years, 2 months ago) by tim
File length: 28496 byte(s)
Diff to previous 326

fixed a bug in SimInfo::getCutoff()

maximum length defaults to the cutoff radius

Revision 316 - (view) (annotate) - [select for diffs]
Modified Fri Feb 11 22:41:02 2005 UTC (20 years, 2 months ago) by tim
File length: 28498 byte(s)
Diff to previous 292

adding one more constructor to Snapshot to create customized DataStorage

adding SelectionManager into SimInfo

Revision 274 - (view) (annotate) - [select for diffs]
Modified Tue Jan 25 21:59:18 2005 UTC (20 years, 3 months ago) by tim
File length: 28346 byte(s)
Diff to previous 246

fix a bug in SimInfo, use number of cutoff stamp as counter to loop over rigidbody stamp

merging new_design branch into OOPSE-2.0

Revision 143 - (view) (annotate) - [select for diffs]
Modified Fri Oct 22 22:54:01 2004 UTC (20 years, 6 months ago) by chrisfen
File length: 14181 byte(s)
Diff to previous 124

fixey fixey the breakey breakey

Fortran/C++ interface de-obfuscation project (It is a very long story)

Revision 3 - (view) (annotate) - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (20 years, 7 months ago) by tim
File length: 13763 byte(s)
Diff to previous 2

change the #include in source files

Import of OOPSE v. 2.0