converted samples over to the OOPSE-4 file format Fixed an MPI bug in thermodynamic integration
starting change of file formats
Added tred to sample water.md files
added mpi compilers, demoted pg compilers after pathscale
damping now works for charge-quadrupole and dipole-dipole
Added TIP5P-E and fixed a bug for Thermodynamic integration (you can now have a lambda of 0)
Adding single precision capabilities to c++ side
electrostatic refinement
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...
Complete rewrite of spline code and everything that uses it.
Many performance improvements
Changes to cutoff radius setting to a more logical procedure - still may change...
unifying function name in electrostatics
remove deprecated keywords from samples
just some parameters
just playing
just playing around - we need to refresh all the samples sometime soon...
playing with switching functions again
Just testing...
mmm... damped shifted force...
added a test molecule
minor changes when testing reaction field
reaction field now works for charges
nothing
fixing up the samples
just some random changes when testing
fixed some samples
fixing up some samples
turned rf on
fixed up some sample md files
Fixed bugs in reaction field, now it appears as though it really is working...
reaction field seems to work now, still need to do some testing...
just some testing
fixed a bug and ran a simulation
Updated tap sample
Included a tap dimer for testing purposes
added a tap example for testing purposes
Modifications to tap. Also correcting changes to the previous merge that were not caught
Couple of changes for TAP water. Need to parametrize.
Changed SHED to TAP
OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it...
Added TIP4P-Ew
add Makefile of samples
some samples are not installed correctly
oops... bad sample
added quadrupole sample
updating samples
messing with samples
oops... messed up a sample
changes during debug of charge-dipole
added some samples
fixed a bug in MPI restraints
Oops... MPI now builds...
fixes to restraints
fixing restraints
First commit of the new restraints code
addded a few fun charge-dipole test cases
making some cool test cases
Added ssdrf sample
fixed a sample
oops...
Back to normal... Oh... Restraints should work in parallel now
just some testing changes, I'll return to the original on next commit
working sample
Fun with ice
testing force fields
fix Makefile under water directory
add Makefile to sample directory
Import of OOPSE v. 2.0