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 (19 years, 10 months ago) by chrisfen
Diff to previous 979 , to selected 942

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 - [selected]
Modified Fri Apr 21 19:32:07 2006 UTC (20 years, 1 month ago) by chrisfen
Diff to previous 941

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.

Electrosplines added...

Revision 878 - Directory Listing - [select for diffs]
Modified Wed Feb 1 20:54:46 2006 UTC (20 years, 4 months ago) by chrisfen
Diff to previous 790 , to selected 942

Changes to cutoff radius setting to a more logical procedure - still may change...

remove deprecated keywords from samples

Revision 742 - Directory Listing - [select for diffs]
Modified Wed Nov 16 19:57:09 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 738 , to selected 942

just some parameters

just playing

Revision 736 - Directory Listing - [select for diffs]
Modified Tue Nov 15 16:37:51 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 718 , to selected 942

just playing around - we need to refresh all the samples sometime soon...

Just testing...

Revision 715 - Directory Listing - [select for diffs]
Modified Thu Nov 3 23:11:39 2005 UTC (20 years, 7 months ago) by chrisfen
Diff to previous 693 , to selected 942

mmm...  damped shifted force...

reaction field now works for charges

Revision 650 - Directory Listing - [select for diffs]
Modified Thu Oct 6 18:44:32 2005 UTC (20 years, 7 months ago) by chrisfen
Diff to previous 639 , to selected 942

fixing up the samples

fixed some samples

Revision 627 - Directory Listing - [select for diffs]
Modified Mon Sep 26 14:27:53 2005 UTC (20 years, 8 months ago) by chrisfen
Diff to previous 519 , to selected 942

fixing up some samples

Added TIP4P-Ew

Revision 57 - Directory Listing - [select for diffs]
Modified Mon Oct 11 14:23:58 2004 UTC (21 years, 7 months ago) by tim
Diff to previous 51 , to selected 942

fix Makefile under water directory

add Makefile to sample directory

Revision 2 - Directory Listing - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (21 years, 8 months ago) by gezelter
Diff to selected 942

Import of OOPSE v. 2.0