A bunch of minor changes to make MPI compilation faster than
the double compilation we do now...

Revision 1129 - (view) (annotate) - [select for diffs]
Modified Fri Apr 20 18:15:48 2007 UTC (18 years ago) by chrisfen
File length: 20880 byte(s)
Diff to previous 1126

SF Lennard-Jones was added for everyones' enjoyment.  The behavior is tethered to the electrostaticSummationMethod keyword.

Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...

Revision 1103 - (view) (annotate) - [select for diffs]
Modified Fri Dec 29 20:21:53 2006 UTC (18 years, 4 months ago) by chuckv
File length: 20491 byte(s)
Diff to previous 1024

Added function to calculate volume based on ellipsoid definded by radius of gyration.

Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.

Revision 998 - (view) (annotate) - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (18 years, 10 months ago) by chrisfen
File length: 19064 byte(s)
Diff to previous 963

Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants

Adding single precision capabilities to c++ side

Revision 945 - (view) (annotate) - [select for diffs]
Modified Tue Apr 25 02:09:01 2006 UTC (19 years ago) by gezelter
File length: 18760 byte(s)
Diff to previous 770

Adding spherical boundary conditions to LD integrator

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

Revision 764 - (view) (annotate) - [select for diffs]
Modified Mon Nov 21 22:59:21 2005 UTC (19 years, 5 months ago) by gezelter
File length: 18699 byte(s)
Diff to previous 726

Cutoff Mixing fixes

added in a 5th order polynomial switching function option

Revision 604 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 19:00:12 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 18587 byte(s)
Diff to previous 598

it builds now, but there are known issues - particularly with reaction field...

changes to include the coulombicCorrection selector

Revision 555 - (view) (annotate) - [select for diffs]
Modified Mon May 30 14:01:52 2005 UTC (19 years, 11 months ago) by chuckv
File length: 18444 byte(s)
Diff to previous 507

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

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: 19539 byte(s)
Diff to previous 417

more memory leak are fixed

First commit of the new restraints code

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: 19248 byte(s)
Diff to previous 384

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

adding OOPSERandNumGen

Revision 326 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 20:05:42 2005 UTC (20 years, 2 months ago) by tim
File length: 19665 byte(s)
Diff to previous 322

maximum length defaults to the cutoff radius

more work in dynamicProps

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: 19622 byte(s)
Diff to previous 292

adding one more constructor to Snapshot to create customized DataStorage

adding SelectionManager into SimInfo

Revision 246 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
File length: 19483 byte(s)
Diff to previous 221

merging new_design branch into OOPSE-2.0

Improvements to restraints

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: 6756 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: 7102 byte(s)
Diff to previous 2

change the #include in source files

Import of OOPSE v. 2.0