New electrostatic method, starting to do some performance tuning.
New electrostatic bug fixes.
fixes for fluctuating charges
fixing the build system
cleaning up the development branch a bit, removing cruft, etc.
Build fixes for qhull 2011, fixes for compilation with PGI.
Creating busticated version of OpenMD
removing spurious cutoffGroup lines from default water.md sample files
Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
Fixed Makefile problems with the samples and added several missing makefiles.
converted samples over to the OOPSE-4 file format Fixed an MPI bug in thermodynamic integration
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)
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...
Changes to cutoff radius setting to a more logical procedure - still may change...
remove deprecated keywords from samples
just some parameters
just playing
just playing around - we need to refresh all the samples sometime soon...
Just testing...
mmm... damped shifted force...
reaction field now works for charges
fixing up the samples
fixed some samples
fixing up some samples
Added TIP4P-Ew
fix Makefile under water directory
add Makefile to sample directory
Import of OOPSE v. 2.0