converted samples over to the OOPSE-4 file format

Fixed an MPI bug in thermodynamic integration

Revision 1009 - Directory Listing - [select for diffs]
Modified Wed Jul 19 12:46:20 2006 UTC (18 years, 10 months ago) by chrisfen
Diff to previous 979 , to selected 666

Added tred to sample water.md files

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

Revision 942 - Directory Listing - [select for diffs]
Modified Fri Apr 21 19:32:07 2006 UTC (19 years, 1 month ago) by chrisfen
Diff to previous 790 , to selected 666

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.

remove deprecated keywords from samples

Revision 666 - Directory Listing - [selected]
Modified Fri Oct 14 14:18:02 2005 UTC (19 years, 7 months ago) by chrisfen
Diff to previous 627

added default restraint spring constants into Globals

fixing up some samples

Revision 438 - Directory Listing - [select for diffs]
Modified Sat Mar 12 19:12:56 2005 UTC (20 years, 2 months ago) by chrisfen
Diff to previous 437 , to selected 666

forgot a couple of makefiles

added some samples