Initial checkin of mixture stuff
Fixed cuda device index
Updated to use temp dir
subdirectories for output files; saving .pdb and .xml
checking in for error resolution -- BROKEN
now working -- no longer need to input SMILES
added reporters to production
changed self.ffxml to openmm ForceField object; reinstated returns to avoid overwrite
changed self.ffxml to openmm ForceField object; reinstated returns to avoid overwrite
Merge pull request #1 from juliebehr/liquids

subdirectories for output files; saving .pdb and .xml
generalized which force is nonbonded
Merge pull request #2 from juliebehr/liquids

generalized which force is nonbonded
added total energy to reporter
Won't run packmol if box.pdb already exists
Merge pull request #3 from juliebehr/liquids

Liquids
Production level number of steps
Merge pull request #4 from juliebehr/liquids

Production level number of steps
Check for file before writing
Merge pull request #5 from juliebehr/liquids

Check for file before writing
Double Equilibrate