README.rst
setup.py
duck/__init__.py
duck/parameters/smirnoff99Frosst.offxml
duck/parameters/tip3p.offxml
duck/parameters/tleap/leaprc.ff14SB.redq
duck/parameters/tleap/leaprc.protein.ff14SB
duck/parameters/waters/water.inpcrd
duck/parameters/waters/water.pdb
duck/parameters/waters/water.prmtop
duck/steps/__init__.py
duck/steps/chunk.py
duck/steps/equlibrate.py
duck/steps/normal_md.py
duck/steps/parametrize.py
duck/steps/prepare.py
duck/steps/prepare_mmgbsa.py
duck/steps/steered_md.py
duck/tests/__init__.py
duck/tests/prep_set.py
duck/tests/test_chunk.py
duck/tests/test_prep.py
duck/utils/__init__.py
duck/utils/cal_ints.py
duck/utils/check_system.py
duck/utils/duck_stuff.py
duck/utils/gen_system.py
duck/utils/get_from_fragalysis.py
duck_xchem.egg-info/PKG-INFO
duck_xchem.egg-info/SOURCES.txt
duck_xchem.egg-info/dependency_links.txt
duck_xchem.egg-info/entry_points.txt
duck_xchem.egg-info/requires.txt
duck_xchem.egg-info/top_level.txt
scripts/__init__.py
scripts/do_chunk.py
scripts/get_wqb.py
scripts/run_from_equil.py
scripts/run_full_from_fragalysis.py