Added energy scaling to section parsers.
More Sutton-Chen bug fixes.
Sutton-Chen bug fixes. Almost there...
added files for sutton-chen
More cvs changing.
More moving...
More changes to directory structure.
More Directory changes...
More changing of directory structure
Removed one parasitic argon atom which was living inside the GB particle. No alien-like ripping out of the stomach was required.
remove deprecated keywords from samples
removing deprecated nAtoms and nComponents lines
Added Gay-Berne / Argon test case for the cutoff policies
just some parameters
just playing
just playing around - we need to refresh all the samples sometime soon...
playing with switching functions again
playing with switching functions
Just testing...
mmm... damped shifted force...
added a test molecule
minor changes when testing reaction field
reaction field now works for charges
nothing
added samples for the cutoff methods that Yang Zheng has been working on
added a few GB test cases
Adding samples for gb tests
Adding .md files for GB/LJ tests
Adding some Gay Berne tests
Adding some cutoff tests
added default restraint spring constants into Globals
Testing new cutoff methods
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
Equilibrated the sample
Just a longer test
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
Got rid of write statements and am closer to a working shapes
Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...
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
forgot a couple of makefiles
added some samples
fixed a bug in MPI restraints
messing with the split dipole test cases
adding test case of split dipole
Oops... MPI now builds...
adding test case for split dipole
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
testing shapes
shorter run
forgot the orientation line
uncommented .in line
adding sample shape directory
fix Makefile under water directory
remove argon.dump and argon.eor from Makefile
Remove some Makefile.in
add Makefile to sample directory
Import of OOPSE v. 2.0