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