AUTHORS
CHANGES
COPYING
INSTALL.rst
MANIFEST.in
README.rst
setup.cfg
setup.py
versioneer.py
MDPOW.egg-info/PKG-INFO
MDPOW.egg-info/SOURCES.txt
MDPOW.egg-info/dependency_links.txt
MDPOW.egg-info/requires.txt
MDPOW.egg-info/top_level.txt
MDPOW.egg-info/zip-safe
mdpow/__init__.py
mdpow/_version.py
mdpow/config.py
mdpow/equil.py
mdpow/fep.py
mdpow/filelock.py
mdpow/forcefields.py
mdpow/log.py
mdpow/restart.py
mdpow/run.py
mdpow/analysis/__init__.py
mdpow/analysis/dihedral.py
mdpow/analysis/ensemble.py
mdpow/analysis/solvation.py
mdpow/templates/NPT_amber.mdp
mdpow/templates/NPT_charmm.mdp
mdpow/templates/NPT_opls.mdp
mdpow/templates/bar_amber.mdp
mdpow/templates/bar_charmm.mdp
mdpow/templates/bar_opls.mdp
mdpow/templates/em_amber.mdp
mdpow/templates/em_charmm.mdp
mdpow/templates/em_opls.mdp
mdpow/templates/runinput.yml
mdpow/templates/system.top.template
mdpow/templates/system_octwet.top.template
mdpow/tests/__init__.py
mdpow/tests/tempdir.py
mdpow/tests/test_Gsolv.py
mdpow/tests/test_analysis.py
mdpow/tests/test_analysis_alchemlyb.py
mdpow/tests/test_automated_dihedral_analysis.py
mdpow/tests/test_config.py
mdpow/tests/test_dihedral.py
mdpow/tests/test_ensemble.py
mdpow/tests/test_equilibration_script.py
mdpow/tests/test_fep.py
mdpow/tests/test_fep_analysis.py
mdpow/tests/test_fep_script.py
mdpow/tests/test_filelock.py
mdpow/tests/test_forcefields.py
mdpow/tests/test_journals.py
mdpow/tests/test_run.py
mdpow/tests/test_runinput.py
mdpow/tests/test_solv_shell.py
mdpow/tests/test_solvation.py
mdpow/tests/test_version.py
mdpow/tests/test_workflows_base.py
mdpow/tests/test_workflows_registry.py
mdpow/tests/testing_resources/manifest.yml
mdpow/tests/testing_resources/molecules/benzene/benzene.itp
mdpow/tests/testing_resources/molecules/benzene/benzene.pdb
mdpow/tests/testing_resources/molecules/benzene/benzene_amber.itp
mdpow/tests/testing_resources/molecules/benzene/benzene_charmm.itp
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/Gsolv.fep
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/Coulomb/0000/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/Coulomb/0000/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/Coulomb/0250/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/Coulomb/0250/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/Coulomb/0500/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/Coulomb/0500/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/Coulomb/0750/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/Coulomb/0750/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/Coulomb/1000/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/Coulomb/1000/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0000/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0000/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0050/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0050/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0100/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0100/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0200/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0200/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0300/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0300/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0400/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0400/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0500/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0500/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0600/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0600/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0650/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0650/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0700/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0700/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0750/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0750/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0800/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0800/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0850/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0850/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0900/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0900/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0950/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/0950/md.tpr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/1000/md.edr
mdpow/tests/testing_resources/states/FEP/benzene/FEP/water/VDW/1000/md.tpr
mdpow/tests/testing_resources/states/base/benzene.itp
mdpow/tests/testing_resources/states/base/benzene.pdb
mdpow/tests/testing_resources/states/base/runinput.yml
mdpow/tests/testing_resources/states/example_FEP/FEP/md.gro
mdpow/tests/testing_resources/states/example_FEP/FEP/test_solv/Coulomb/0000/test.txt
mdpow/tests/testing_resources/states/example_FEP/FEP/test_solv/Coulomb/1000/md.gro
mdpow/tests/testing_resources/states/example_FEP/FEP/test_solv/Coulomb/1000/md_red.xtc
mdpow/tests/testing_resources/states/example_FEP/FEP/water/Coulomb/0000/md.gro
mdpow/tests/testing_resources/states/example_FEP/FEP/water/Coulomb/0000/md.tpr
mdpow/tests/testing_resources/states/example_FEP/FEP/water/Coulomb/0000/md_red.xtc
mdpow/tests/testing_resources/states/example_FEP/FEP/water/Coulomb/0500/md.gro.bz2
mdpow/tests/testing_resources/states/example_FEP/FEP/water/Coulomb/0500/md_red.xtc
mdpow/tests/testing_resources/states/example_FEP/FEP/water/Coulomb/1000/md.gro.bz2
mdpow/tests/testing_resources/states/example_FEP/FEP/water/Coulomb/1000/md_red.xtc
mdpow/tests/testing_resources/states/example_FEP/FEP/water/VDW/0000/md.gro.bz2
mdpow/tests/testing_resources/states/example_FEP/FEP/water/VDW/0000/md_red.xtc
mdpow/tests/testing_resources/states/example_FEP/FEP/water/VDW/0250/md.gro.bz2
mdpow/tests/testing_resources/states/example_FEP/FEP/water/VDW/0250/md_red.xtc
mdpow/tests/testing_resources/states/example_FEP/FEP/water/VDW/0500/md.gro.bz2
mdpow/tests/testing_resources/states/example_FEP/FEP/water/VDW/0500/md_red.xtc
mdpow/tests/testing_resources/states/example_FEP/FEP/water/VDW/1000/md.gro.gz
mdpow/tests/testing_resources/states/example_FEP/FEP/water/VDW/1000/md_red.xtc
mdpow/tests/testing_resources/states/md_npt/benzene.itp
mdpow/tests/testing_resources/states/md_npt/benzene.pdb
mdpow/tests/testing_resources/states/md_npt/runinput.yml
mdpow/tests/testing_resources/states/md_npt/benzene/water.simulation
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/MD_NPT/local.sh
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/MD_NPT/md.gro
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/MD_NPT/md.mdp
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/MD_NPT/processed.top
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/MD_NPT/residuetypes.dat
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/MD_relaxed/local.sh
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/MD_relaxed/md.gro
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/MD_relaxed/md.mdp
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/MD_relaxed/mdout.mdp
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/MD_relaxed/processed.top
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/MD_relaxed/residuetypes.dat
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/em/em.mdp
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/em/em.pdb
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/em/mdout.mdp
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/em/processed.top
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/solvation/boxed.gro
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/solvation/compact.pdb
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/solvation/ionized.gro
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/solvation/main.ndx
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/solvation/mdout.mdp
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/solvation/none.mdp
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/solvation/solvated.gro
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/top/benzene.itp
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/top/pp_system.top
mdpow/tests/testing_resources/states/md_npt/benzene/Equilibrium/water/top/system.top
mdpow/tests/testing_resources/states/workflows/project_paths.csv
mdpow/tests/testing_resources/states/workflows/SM25/FEP/water/Coulomb/0000/md.tpr
mdpow/tests/testing_resources/states/workflows/SM25/FEP/water/Coulomb/0000/md.xtc
mdpow/tests/testing_resources/states/workflows/SM25/FEP/water/Coulomb/0500/md.tpr
mdpow/tests/testing_resources/states/workflows/SM25/FEP/water/Coulomb/0500/md.xtc
mdpow/tests/testing_resources/states/workflows/SM25/FEP/water/Coulomb/1000/md.tpr
mdpow/tests/testing_resources/states/workflows/SM25/FEP/water/Coulomb/1000/md.xtc
mdpow/tests/testing_resources/states/workflows/SM25/FEP/water/VDW/0000/md.tpr
mdpow/tests/testing_resources/states/workflows/SM25/FEP/water/VDW/0000/md.xtc
mdpow/tests/testing_resources/states/workflows/SM25/FEP/water/VDW/0200/md.tpr
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mdpow/tests/testing_resources/states/workflows/SM25/FEP/water/VDW/0500/md.tpr
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mdpow/tests/testing_resources/states/workflows/SM25/FEP/water/VDW/1000/md.tpr
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mdpow/tests/testing_resources/states/workflows/SM26/FEP/water/Coulomb/0000/md.tpr
mdpow/tests/testing_resources/states/workflows/SM26/FEP/water/Coulomb/0000/md.xtc
mdpow/tests/testing_resources/states/workflows/SM26/FEP/water/Coulomb/0500/md.tpr
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mdpow/tests/testing_resources/states/workflows/SM26/FEP/water/Coulomb/1000/md.tpr
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mdpow/tests/testing_resources/states/workflows/SM26/FEP/water/VDW/0000/md.tpr
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mdpow/tests/testing_resources/states/workflows/SM26/FEP/water/VDW/0200/md.tpr
mdpow/tests/testing_resources/states/workflows/SM26/FEP/water/VDW/0200/md.xtc
mdpow/tests/testing_resources/states/workflows/SM26/FEP/water/VDW/0500/md.tpr
mdpow/tests/testing_resources/states/workflows/SM26/FEP/water/VDW/0500/md.xtc
mdpow/tests/testing_resources/states/workflows/SM26/FEP/water/VDW/1000/md.tpr
mdpow/tests/testing_resources/states/workflows/SM26/FEP/water/VDW/1000/md.xtc
mdpow/tests/testing_resources/test_configurations/altered_runinput.yml
mdpow/top/1cyclo.gro
mdpow/top/1cyclo_amber.gro
mdpow/top/1cyclo_charmm.gro
mdpow/top/1oct.gro
mdpow/top/1oct_amber.gro
mdpow/top/1oct_charmm.gro
mdpow/top/1octwet.gro
mdpow/top/1octwet_amber.gro
mdpow/top/1octwet_charmm.gro
mdpow/top/1tol_amber.gro
mdpow/top/1tol_charmm.gro
mdpow/top/1tol_oplsaa.gro
mdpow/top/atommass.dat
mdpow/top/elements.dat
mdpow/top/ffoplsaa.itp
mdpow/top/residuetypes.dat
mdpow/top/spc216.gro
mdpow/top/tip4p.gro
mdpow/top/tip5p.gro
mdpow/top/vdwradii.dat
mdpow/top/amber99sb.ff/1cyclo.itp
mdpow/top/amber99sb.ff/1oct.itp
mdpow/top/amber99sb.ff/1octwet.itp
mdpow/top/amber99sb.ff/1tol.itp
mdpow/top/amber99sb.ff/aminoacids.arn
mdpow/top/amber99sb.ff/aminoacids.c.tdb
mdpow/top/amber99sb.ff/aminoacids.hdb
mdpow/top/amber99sb.ff/aminoacids.n.tdb
mdpow/top/amber99sb.ff/aminoacids.r2b
mdpow/top/amber99sb.ff/aminoacids.rtp
mdpow/top/amber99sb.ff/aminoacids.vsd
mdpow/top/amber99sb.ff/atomtypes.atp
mdpow/top/amber99sb.ff/dna.arn
mdpow/top/amber99sb.ff/dna.hdb
mdpow/top/amber99sb.ff/dna.r2b
mdpow/top/amber99sb.ff/dna.rtp
mdpow/top/amber99sb.ff/ffbonded.itp
mdpow/top/amber99sb.ff/ffnonbonded.itp
mdpow/top/amber99sb.ff/forcefield.doc
mdpow/top/amber99sb.ff/forcefield.itp
mdpow/top/amber99sb.ff/gaff2_nonbonded.itp
mdpow/top/amber99sb.ff/gbsa.itp
mdpow/top/amber99sb.ff/ions.itp
mdpow/top/amber99sb.ff/rna.arn
mdpow/top/amber99sb.ff/rna.hdb
mdpow/top/amber99sb.ff/rna.r2b
mdpow/top/amber99sb.ff/rna.rtp
mdpow/top/amber99sb.ff/spc.itp
mdpow/top/amber99sb.ff/spce.itp
mdpow/top/amber99sb.ff/tip3p.itp
mdpow/top/amber99sb.ff/tip4p.itp
mdpow/top/amber99sb.ff/tip4pew.itp
mdpow/top/amber99sb.ff/tip5p.itp
mdpow/top/amber99sb.ff/urea.itp
mdpow/top/amber99sb.ff/watermodels.dat
mdpow/top/charmm36-mar2019.ff/1cyclo.itp
mdpow/top/charmm36-mar2019.ff/1oct.itp
mdpow/top/charmm36-mar2019.ff/1octwet.itp
mdpow/top/charmm36-mar2019.ff/1tol.itp
mdpow/top/charmm36-mar2019.ff/atomtypes.atp
mdpow/top/charmm36-mar2019.ff/cmap.itp
mdpow/top/charmm36-mar2019.ff/ffbonded.itp
mdpow/top/charmm36-mar2019.ff/ffnonbonded.itp
mdpow/top/charmm36-mar2019.ff/forcefield.doc
mdpow/top/charmm36-mar2019.ff/forcefield.itp
mdpow/top/charmm36-mar2019.ff/gb.itp
mdpow/top/charmm36-mar2019.ff/ions.itp
mdpow/top/charmm36-mar2019.ff/merged.arn
mdpow/top/charmm36-mar2019.ff/merged.c.tdb
mdpow/top/charmm36-mar2019.ff/merged.hdb
mdpow/top/charmm36-mar2019.ff/merged.n.tdb
mdpow/top/charmm36-mar2019.ff/merged.r2b
mdpow/top/charmm36-mar2019.ff/merged.rtp
mdpow/top/charmm36-mar2019.ff/merged.vsd
mdpow/top/charmm36-mar2019.ff/nbfix.itp
mdpow/top/charmm36-mar2019.ff/old_c36_cmap.itp
mdpow/top/charmm36-mar2019.ff/spc.itp
mdpow/top/charmm36-mar2019.ff/spce.itp
mdpow/top/charmm36-mar2019.ff/tip3p.itp
mdpow/top/charmm36-mar2019.ff/tip4p.itp
mdpow/top/charmm36-mar2019.ff/tip5p.itp
mdpow/top/charmm36-mar2019.ff/watermodels.dat
mdpow/top/oplsaa.ff/1cyclo.itp
mdpow/top/oplsaa.ff/1oct.itp
mdpow/top/oplsaa.ff/1octnew.itp
mdpow/top/oplsaa.ff/1octwet.itp
mdpow/top/oplsaa.ff/1octwetnew.itp
mdpow/top/oplsaa.ff/1propanol.itp
mdpow/top/oplsaa.ff/1tol.itp
mdpow/top/oplsaa.ff/aminoacids.c.tdb
mdpow/top/oplsaa.ff/aminoacids.hdb
mdpow/top/oplsaa.ff/aminoacids.n.tdb
mdpow/top/oplsaa.ff/aminoacids.r2b
mdpow/top/oplsaa.ff/aminoacids.rtp
mdpow/top/oplsaa.ff/aminoacids.vsd
mdpow/top/oplsaa.ff/atomname2type.n2t
mdpow/top/oplsaa.ff/atomtypes.atp
mdpow/top/oplsaa.ff/ethanol.itp
mdpow/top/oplsaa.ff/ffbonded.itp
mdpow/top/oplsaa.ff/ffnonbonded.itp
mdpow/top/oplsaa.ff/forcefield.doc
mdpow/top/oplsaa.ff/forcefield.itp
mdpow/top/oplsaa.ff/gbsa.itp
mdpow/top/oplsaa.ff/ions.itp
mdpow/top/oplsaa.ff/ions_opls.itp
mdpow/top/oplsaa.ff/m24.itp
mdpow/top/oplsaa.ff/methanol.itp
mdpow/top/oplsaa.ff/spc.itp
mdpow/top/oplsaa.ff/spce.itp
mdpow/top/oplsaa.ff/tip3p.itp
mdpow/top/oplsaa.ff/tip4p.itp
mdpow/top/oplsaa.ff/tip4pd.itp
mdpow/top/oplsaa.ff/tip5p.itp
mdpow/top/oplsaa.ff/watermodels.dat
mdpow/workflows/__init__.py
mdpow/workflows/base.py
mdpow/workflows/dihedrals.py
mdpow/workflows/registry.py
scripts/mdpow-cfg2yaml.py
scripts/mdpow-check
scripts/mdpow-equilibrium
scripts/mdpow-fep
scripts/mdpow-get-runinput
scripts/mdpow-pcw
scripts/mdpow-pow
scripts/mdpow-ptw
scripts/mdpow-rebuild-fep
scripts/mdpow-rebuild-simulation
scripts/mdpow-solvationenergy