Revision 3462 - (view) (annotate) - [select for diffs]
Modified Thu Oct 16 18:17:41 2008 UTC (15 years, 8 months ago) by skuang
File length: 8385 byte(s)
Diff to previous 3453

A few simple mods to remove gcc compile warnings

Fixed MPI bug in opening elements.txt.

Revision 3450 - (view) (annotate) - [select for diffs]
Modified Sun Sep 14 01:32:26 2008 UTC (15 years, 9 months ago) by chuckv
File length: 8361 byte(s)
Diff to previous 3448

Added large quantities of code for convex hull and constant pressure langevin dynamics.

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.

Revision 3446 - (view) (annotate) - [select for diffs]
Modified Wed Sep 10 19:51:45 2008 UTC (15 years, 9 months ago) by cli2
File length: 8370 byte(s)
Diff to previous 3335

Inversion fixes and amber mostly working

Fixed for MPI.

Revision 3319 - (view) (annotate) - [select for diffs]
Added Wed Jan 23 03:45:33 2008 UTC (16 years, 5 months ago) by gezelter
File length: 8317 byte(s)

Removed older version of openbabel from our code.  We now have a
configure check to see if openbabel is installed and then we link to
the stuff we need.  Conversion to OOPSE's md format is handled by only
one application (atom2md), so most of the work went on there.
ElementsTable still needs some work to function in parallel.