Revision 1638 - (view) (annotate) - [select for diffs]
Modified Fri Sep 23 20:52:24 2011 UTC (13 years, 7 months ago) by chuckv
File length: 10540 byte(s)
Diff to previous 1442

Added support to print Thermal Helfand Moment in the stat file. 

Adding property set to svn entries

Revision 1402 - (view) (annotate) - [select for diffs]
Modified Fri Jan 8 17:15:27 2010 UTC (15 years, 3 months ago) by chuckv
File length: 9827 byte(s)
Diff to previous 1390

Added preliminary code for Alpha Hull calculation using qhull.
Added preliminary support to SMIPD to support Alpha Hull.
Alpha Hull does not yet add the correct things to triangle to be returned to SMPID. 
Preliminary changes for shadow hamiltonian integrator.
Chages to md files so they will work in openMD. 

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

Revision 1369 - (view) (annotate) - [select for diffs]
Modified Mon Oct 19 13:40:11 2009 UTC (15 years, 6 months ago) by skuang
File length: 9609 byte(s)
Diff to previous 1341

RNEMD temperature and exchange reporting

Bug fixes and sanity checks for RNEMD (nBins should be even), check to make
sure we aren't selecting inappropriate numbers of integrable Objects

Revision 1328 - (view) (annotate) - [select for diffs]
Modified Fri Mar 13 20:26:32 2009 UTC (16 years, 1 month ago) by gezelter
File length: 9531 byte(s)
Diff to previous 1313

adding support for RNEMD

General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function

Revision 1291 - (view) (annotate) - [select for diffs]
Modified Thu Sep 11 19:40:59 2008 UTC (16 years, 7 months ago) by gezelter
File length: 9227 byte(s)
Diff to previous 1275

Added some logic to print out a special pair distance as a column in
the stat file.  To use this feature, use taggedAtomPair = "0, 10" and
printTaggedPairDistance = "true" in the md file.  Then, the distance
between integrableObjects 0 and 10 will be computed and printed in
the stat file on each statWrite.

Changes required for Inversions and Base Atom types.  This will
break OOPSE badly for a few days or so...

Revision 1153 - (view) (annotate) - [select for diffs]
Modified Mon Jul 9 21:03:53 2007 UTC (17 years, 9 months ago) by chuckv
File length: 8999 byte(s)
Diff to previous 1126

Changes for MnM forcefield.

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 998 - (view) (annotate) - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (18 years, 10 months ago) by chrisfen
File length: 7602 byte(s)
Diff to previous 681

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

Customized StatWriter is working

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: 4816 byte(s)
Diff to previous 541

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

adding keyword printPressureTensor

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 4462 byte(s)
Diff to previous 246

xemacs has been drafted to perform our indentation services

merging new_design branch into OOPSE-2.0