LICENCE
README.md
setup.cfg
setup.py
qforce/__init__.py
qforce/calculator.py
qforce/dihedral_scan.py
qforce/elements.py
qforce/forcefield.py
qforce/forces.py
qforce/fragment.py
qforce/frequencies.py
qforce/hessian.py
qforce/initialize.py
qforce/main.py
qforce/misc.py
qforce/polarize.py
qforce.egg-info/PKG-INFO
qforce.egg-info/SOURCES.txt
qforce.egg-info/dependency_links.txt
qforce.egg-info/entry_points.txt
qforce.egg-info/requires.txt
qforce.egg-info/top_level.txt
qforce/data/charmm36.itp
qforce/data/default.mdp
qforce/data/gaff.itp
qforce/data/gaff2.itp
qforce/data/gromos.itp
qforce/data/opls.itp
qforce/molecule/__init__.py
qforce/molecule/base.py
qforce/molecule/baseterms.py
qforce/molecule/dihedral_terms.py
qforce/molecule/molecule.py
qforce/molecule/non_bonded.py
qforce/molecule/non_bonded_terms.py
qforce/molecule/non_dihedral_terms.py
qforce/molecule/storage.py
qforce/molecule/terms.py
qforce/molecule/topology.py
qforce/qm/__init__.py
qforce/qm/gaussian.py
qforce/qm/orca.py
qforce/qm/qchem.py
qforce/qm/qm.py
qforce/qm/qm_base.py
qforce/qm/torsiondrive_xtb.py
qforce/qm/xtb.py
qforce/tests/__init__.py
qforce/tests/test_fragments.py
qforce/tests/test_qm_gaussian.py
qforce/tests/test_qm_orca.py
qforce/tests/test_qm_xtb.py
qforce/tests/test_run_xtb.py
qforce/tests/test_torsiondrive_xtb.py