Revision 1667 - (view) (annotate) - [select for diffs]
Modified Wed Dec 14 20:24:39 2011 UTC (13 years, 4 months ago) by chuckv
File length: 16040 byte(s)
Diff to previous 1666

Fixed typo in thermo.

Changed the calculation for thermal helfand moment.

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: 16169 byte(s)
Diff to previous 1604

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

This commit should allow EADM simulations to be run on the cluster. Main additions include EADM_FF.hpp/cpp as well as a system dipole correlation option in DynamicProps.

Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
File length: 10353 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 1313 - (view) (annotate) - [select for diffs]
Modified Wed Oct 22 20:01:49 2008 UTC (16 years, 6 months ago) by gezelter
File length: 10286 byte(s)
Diff to previous 1292

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

fixed thermo bug

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: 9896 byte(s)
Diff to previous 1126

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.

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: 7684 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: 7634 byte(s)
Diff to previous 833

Adding spherical boundary conditions to LD integrator

Long range potential return from fortran is already accumulated, it should not be accumulated again;
nGroupTypesCol is not initialized; GroupMaxCutoffCol is not allocated;

Revision 541 - (view) (annotate) - [select for diffs]
Modified Sun May 22 21:05:15 2005 UTC (19 years, 11 months ago) by tim
File length: 7535 byte(s)
Diff to previous 538

adding keyword printPressureTensor

NPAT is working

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 7014 byte(s)
Diff to previous 246

xemacs has been drafted to perform our indentation services

merging new_design branch into OOPSE-2.0

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: 9957 byte(s)
Diff to previous 2

change the #include in source files

Import of OOPSE v. 2.0