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 790

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

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 - [select for diffs]
Modified Fri Oct 14 14:18:02 2005 UTC (19 years, 7 months ago) by chrisfen
Diff to previous 627 , to selected 790

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 790

forgot a couple of makefiles

added some samples