Merge pull request #122 from cbc-univie/some_cleanup

Another cleanup

Merge pull request #117 from wiederm/update_to_new_packages

adapt some packages

Merge pull request #88 from wiederm/endstate_correction

integrating endstate corrections into TF

Merge pull request #53 from wiederm/support_charmm_openmm

supporting charmm_openmm

Merge pull request #34 from wiederm/cleanup

Cleanup