Revision 1028 - Directory Listing - [select for diffs]
Modified Thu Aug 31 20:12:12 2006 UTC (18 years, 10 months ago) by chrisfen
Diff to previous 1009

converted samples over to the OOPSE-4 file format

Fixed an MPI bug in thermodynamic integration

Added tred to sample water.md files

Revision 979 - Directory Listing - [select for diffs]
Modified Thu May 25 21:40:57 2006 UTC (19 years, 2 months ago) by chrisfen
Diff to previous 942

Added TIP5P-E and fixed a bug for Thermodynamic integration (you can now have a lambda of 0)

Removed sqrt splines and shape stuff (doesn't work, so why was it in there?).  Changed some of the water samples to use shifted_force.  Probably should set the defaults to use the damped version now that we sped it up.

Revision 790 - Directory Listing - [select for diffs]
Modified Tue Dec 6 16:49:59 2005 UTC (19 years, 7 months ago) by tim
Diff to previous 698

remove deprecated keywords from samples

added a test molecule

Revision 694 - Directory Listing - [select for diffs]
Modified Sun Oct 23 21:07:06 2005 UTC (19 years, 9 months ago) by chrisfen
Diff to previous 690

minor changes when testing reaction field

nothing

Revision 650 - Directory Listing - [select for diffs]
Modified Thu Oct 6 18:44:32 2005 UTC (19 years, 9 months ago) by chrisfen
Diff to previous 625

fixing up the samples

turned rf on

Revision 612 - Directory Listing - [select for diffs]
Modified Tue Sep 20 15:34:15 2005 UTC (19 years, 10 months ago) by chrisfen
Diff to previous 611

fixed up some sample md files

Fixed bugs in reaction field, now it appears as though it really is working...

Revision 610 - Directory Listing - [select for diffs]
Modified Sun Sep 18 20:45:38 2005 UTC (19 years, 10 months ago) by chrisfen
Diff to previous 519

reaction field seems to work now, still need to do some testing...

Added TIP4P-Ew

Revision 503 - Directory Listing - [select for diffs]
Modified Fri Apr 15 18:33:03 2005 UTC (20 years, 3 months ago) by tim
Diff to previous 375

some samples are not installed correctly

Added ssdrf sample