converted samples over to the OOPSE-4 file format Fixed an MPI bug in thermodynamic integration
starting change of file formats
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.
Complete rewrite of spline code and everything that uses it.
Many performance improvements
remove deprecated keywords from samples
Just testing...
fixed some samples
fixing up some samples
OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it...
oops... bad sample
fixed a bug in MPI restraints
This form allows you to request diffs between any two revisions of this file. For each of the two "sides" of the diff, enter a numeric revision.