LICENSE
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/spce.inpcrd
duck/parameters/waters/spce.prmtop
duck/parameters/waters/tip3p.inpcrd
duck/parameters/waters/tip3p.prmtop
duck/parameters/waters/tip4pew.inpcrd
duck/parameters/waters/tip4pew.prmtop
duck/parameters/waters/water.pdb
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/templates/amber_inputs/dist_duck.rst
duck/templates/amber_inputs/dist_md.rst
duck/templates/amber_inputs/equilibration.in
duck/templates/amber_inputs/first_heating.in
duck/templates/amber_inputs/heating.in
duck/templates/amber_inputs/md.in
duck/templates/amber_inputs/min.in
duck/templates/amber_inputs/smd.in
duck/templates/queueing_templates/SGE.q
duck/templates/queueing_templates/SGE_array.q
duck/templates/queueing_templates/Slurm.q
duck/templates/queueing_templates/Slurm_array.q
duck/templates/queueing_templates/commands.txt
duck/templates/queueing_templates/functions.txt
duck/templates/queueing_templates/getWqbValues.py
duck/templates/queueing_templates/local.q
duck/utils/__init__.py
duck/utils/amber_inputs.py
duck/utils/analysis_and_report.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/utils/vmd_template.py
openduck.egg-info/PKG-INFO
openduck.egg-info/SOURCES.txt
openduck.egg-info/dependency_links.txt
openduck.egg-info/entry_points.txt
openduck.egg-info/requires.txt
openduck.egg-info/top_level.txt
scripts/__init__.py
scripts/duck_analysis_visualisation.py
scripts/openduck.py