LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
setup.py
versioneer.py
acellera_openmmforcefields.egg-info/PKG-INFO
acellera_openmmforcefields.egg-info/SOURCES.txt
acellera_openmmforcefields.egg-info/dependency_links.txt
acellera_openmmforcefields.egg-info/entry_points.txt
acellera_openmmforcefields.egg-info/not-zip-safe
acellera_openmmforcefields.egg-info/top_level.txt
openmmforcefields/__init__.py
openmmforcefields/_version.py
openmmforcefields/utils.py
openmmforcefields/data/test-aa.pdb
openmmforcefields/data/test-ala-3.pdb
openmmforcefields/data/test-virtual-sites.offxml
openmmforcefields/data/minidrugbank/Filter unspecified stereochemistry.ipynb
openmmforcefields/data/minidrugbank/MiniDrugBank-without-unspecified-stereochemistry.sdf
openmmforcefields/data/minidrugbank/MiniDrugBank.sdf
openmmforcefields/data/minidrugbank/README.md
openmmforcefields/data/perses_jacs_systems/README.md
openmmforcefields/data/perses_jacs_systems/run_pdbfixer.sh
openmmforcefields/data/perses_jacs_systems/bace/Bace_ligands_shifted.sdf
openmmforcefields/data/perses_jacs_systems/bace/Bace_protein.pdb
openmmforcefields/data/perses_jacs_systems/bace/README.md
openmmforcefields/data/perses_jacs_systems/bace/TLA.sdf
openmmforcefields/data/perses_jacs_systems/cdk2/CDK2_ligands_shifted.sdf
openmmforcefields/data/perses_jacs_systems/cdk2/CDK2_protein.pdb
openmmforcefields/data/perses_jacs_systems/cdk2/README.md
openmmforcefields/data/perses_jacs_systems/jnk1/Jnk1_ligands.sdf
openmmforcefields/data/perses_jacs_systems/jnk1/Jnk1_protein.pdb
openmmforcefields/data/perses_jacs_systems/mcl1/MCL1_ligands.sdf
openmmforcefields/data/perses_jacs_systems/mcl1/MCL1_protein.pdb
openmmforcefields/data/perses_jacs_systems/p38a/p38_ligands_shifted.sdf
openmmforcefields/data/perses_jacs_systems/p38a/p38_protein.pdb
openmmforcefields/data/perses_jacs_systems/ptp1b/PTP1B_ligands.sdf
openmmforcefields/data/perses_jacs_systems/ptp1b/PTP1B_protein.pdb
openmmforcefields/data/perses_jacs_systems/tests/test_outputs.py
openmmforcefields/data/perses_jacs_systems/tests/test_pdbfixer_jacs.sh
openmmforcefields/data/perses_jacs_systems/thrombin/Thrombin_ligands.sdf
openmmforcefields/data/perses_jacs_systems/thrombin/Thrombin_protein.pdb
openmmforcefields/data/perses_jacs_systems/tyk2/Tyk2_ligands_shifted.sdf
openmmforcefields/data/perses_jacs_systems/tyk2/Tyk2_protein.pdb
openmmforcefields/data/test_vsites_mols/C13H9ClN2O4.sdf
openmmforcefields/data/test_vsites_mols/C2H8N2.sdf
openmmforcefields/data/test_vsites_mols/C2HCl4N.sdf
openmmforcefields/data/test_vsites_mols/C3H5Cl2N.sdf
openmmforcefields/data/test_vsites_mols/C3H6Cl2N2.sdf
openmmforcefields/data/test_vsites_mols/C6Cl6.sdf
openmmforcefields/data/test_vsites_mols/C6H10O2.sdf
openmmforcefields/data/test_vsites_mols/C6H8Cl2O2.sdf
openmmforcefields/data/test_vsites_mols/H2O.sdf
openmmforcefields/ffxml/amber/DNA.OL15.xml
openmmforcefields/ffxml/amber/DNA.OL21.xml
openmmforcefields/ffxml/amber/DNA.bsc0.xml
openmmforcefields/ffxml/amber/DNA.bsc1.xml
openmmforcefields/ffxml/amber/GLYCAM_06j-1.xml
openmmforcefields/ffxml/amber/RNA.OL3.xml
openmmforcefields/ffxml/amber/RNA.ROC.xml
openmmforcefields/ffxml/amber/RNA.YIL.xml
openmmforcefields/ffxml/amber/ff03.xml
openmmforcefields/ffxml/amber/ff10.xml
openmmforcefields/ffxml/amber/ff14SB.redq.xml
openmmforcefields/ffxml/amber/ff14SB.xml
openmmforcefields/ffxml/amber/ff14ipq.xml
openmmforcefields/ffxml/amber/ff94.xml
openmmforcefields/ffxml/amber/ff96.xml
openmmforcefields/ffxml/amber/ff98.xml
openmmforcefields/ffxml/amber/ff99.xml
openmmforcefields/ffxml/amber/ff99SB.xml
openmmforcefields/ffxml/amber/ff99SBildn.xml
openmmforcefields/ffxml/amber/ff99SBnmr.xml
openmmforcefields/ffxml/amber/ff99bsc0.xml
openmmforcefields/ffxml/amber/ffAM1.xml
openmmforcefields/ffxml/amber/ffPM3.xml
openmmforcefields/ffxml/amber/lipid17.xml
openmmforcefields/ffxml/amber/lipid17_merged.xml
openmmforcefields/ffxml/amber/lipid21.xml
openmmforcefields/ffxml/amber/lipid21_merged.xml
openmmforcefields/ffxml/amber/opc.xml
openmmforcefields/ffxml/amber/opc3.xml
openmmforcefields/ffxml/amber/opc3_standard.xml
openmmforcefields/ffxml/amber/opc_standard.xml
openmmforcefields/ffxml/amber/phosaa10.xml
openmmforcefields/ffxml/amber/phosaa14SB.xml
openmmforcefields/ffxml/amber/phosaa19SB.xml
openmmforcefields/ffxml/amber/phosfb18.xml
openmmforcefields/ffxml/amber/protein.fb15.xml
openmmforcefields/ffxml/amber/protein.ff03.r1.xml
openmmforcefields/ffxml/amber/protein.ff03ua.xml
openmmforcefields/ffxml/amber/protein.ff14SB.xml
openmmforcefields/ffxml/amber/protein.ff14SBonlysc.xml
openmmforcefields/ffxml/amber/protein.ff15ipq-vac.xml
openmmforcefields/ffxml/amber/protein.ff15ipq.xml
openmmforcefields/ffxml/amber/protein.ff19SB.xml
openmmforcefields/ffxml/amber/spce_HFE_multivalent.xml
openmmforcefields/ffxml/amber/spce_IOD_multivalent.xml
openmmforcefields/ffxml/amber/spce_standard.xml
openmmforcefields/ffxml/amber/tip3p_HFE_multivalent.xml
openmmforcefields/ffxml/amber/tip3p_IOD_multivalent.xml
openmmforcefields/ffxml/amber/tip3p_standard.xml
openmmforcefields/ffxml/amber/tip3pfb_HFE_multivalent.xml
openmmforcefields/ffxml/amber/tip3pfb_IOD_multivalent.xml
openmmforcefields/ffxml/amber/tip3pfb_standard.xml
openmmforcefields/ffxml/amber/tip4pew_HFE_multivalent.xml
openmmforcefields/ffxml/amber/tip4pew_IOD_multivalent.xml
openmmforcefields/ffxml/amber/tip4pew_standard.xml
openmmforcefields/ffxml/amber/tip4pfb_HFE_multivalent.xml
openmmforcefields/ffxml/amber/tip4pfb_IOD_multivalent.xml
openmmforcefields/ffxml/amber/tip4pfb_standard.xml
openmmforcefields/ffxml/amber/gaff/dat/gaff-1.4.dat
openmmforcefields/ffxml/amber/gaff/dat/gaff-1.7.dat
openmmforcefields/ffxml/amber/gaff/dat/gaff-1.8.dat
openmmforcefields/ffxml/amber/gaff/dat/gaff-1.81.dat
openmmforcefields/ffxml/amber/gaff/dat/gaff-2.1.dat
openmmforcefields/ffxml/amber/gaff/dat/gaff-2.11.dat
openmmforcefields/ffxml/amber/gaff/dat/gaff-2.2.20.dat
openmmforcefields/ffxml/amber/gaff/ffxml/gaff-1.4.xml
openmmforcefields/ffxml/amber/gaff/ffxml/gaff-1.7.xml
openmmforcefields/ffxml/amber/gaff/ffxml/gaff-1.8.xml
openmmforcefields/ffxml/amber/gaff/ffxml/gaff-1.81.xml
openmmforcefields/ffxml/amber/gaff/ffxml/gaff-2.1.xml
openmmforcefields/ffxml/amber/gaff/ffxml/gaff-2.11.xml
openmmforcefields/ffxml/amber/gaff/ffxml/gaff-2.2.20.xml
openmmforcefields/ffxml/amber/gaff/ffxml/gaff.xml
openmmforcefields/ffxml/amber/ions/ions1lm_126_spce.xml
openmmforcefields/ffxml/amber/ions/ions1lm_126_tip3p.xml
openmmforcefields/ffxml/amber/ions/ions1lm_126_tip4pew.xml
openmmforcefields/ffxml/amber/ions/ions1lm_iod.xml
openmmforcefields/ffxml/amber/ions/ions234lm_126_spce.xml
openmmforcefields/ffxml/amber/ions/ions234lm_126_tip3p.xml
openmmforcefields/ffxml/amber/ions/ions234lm_126_tip4pew.xml
openmmforcefields/ffxml/amber/ions/ions234lm_hfe_spce.xml
openmmforcefields/ffxml/amber/ions/ions234lm_hfe_tip3p.xml
openmmforcefields/ffxml/amber/ions/ions234lm_hfe_tip4pew.xml
openmmforcefields/ffxml/amber/ions/ions234lm_iod_spce.xml
openmmforcefields/ffxml/amber/ions/ions234lm_iod_tip3p.xml
openmmforcefields/ffxml/amber/ions/ions234lm_iod_tip4pew.xml
openmmforcefields/ffxml/amber/ions/ions_charmm22.xml
openmmforcefields/ffxml/amber/ions/ionsff99_tip3p.xml
openmmforcefields/ffxml/amber/ions/ionsjc_spce.xml
openmmforcefields/ffxml/amber/ions/ionsjc_tip3p.xml
openmmforcefields/ffxml/amber/ions/ionsjc_tip4pew.xml
openmmforcefields/ffxml/amber/ions/ionslm_126_fb3.xml
openmmforcefields/ffxml/amber/ions/ionslm_126_fb4.xml
openmmforcefields/ffxml/amber/ions/ionslm_126_opc.xml
openmmforcefields/ffxml/amber/ions/ionslm_126_opc3.xml
openmmforcefields/ffxml/amber/ions/ionslm_hfe_fb3.xml
openmmforcefields/ffxml/amber/ions/ionslm_hfe_fb4.xml
openmmforcefields/ffxml/amber/ions/ionslm_hfe_opc.xml
openmmforcefields/ffxml/amber/ions/ionslm_hfe_opc3.xml
openmmforcefields/ffxml/amber/ions/ionslm_iod_fb3.xml
openmmforcefields/ffxml/amber/ions/ionslm_iod_fb4.xml
openmmforcefields/ffxml/amber/ions/ionslm_iod_opc.xml
openmmforcefields/ffxml/amber/ions/ionslm_iod_opc3.xml
openmmforcefields/ffxml/charmm/charmm36.xml
openmmforcefields/ffxml/charmm/charmm36_carb_imlab.xml
openmmforcefields/ffxml/charmm/charmm36_cgenff.xml
openmmforcefields/ffxml/charmm/charmm36_d_modified.xml
openmmforcefields/ffxml/charmm/charmm36_nowaters.xml
openmmforcefields/ffxml/charmm/charmm36_protein.xml
openmmforcefields/ffxml/charmm/charmm36_protein_d.xml
openmmforcefields/ffxml/charmm/charmm_polar_2023.xml
openmmforcefields/ffxml/charmm/charmm_polar_2023_d.xml
openmmforcefields/ffxml/charmm/waters_ions_default.xml
openmmforcefields/ffxml/charmm/waters_ions_spc.xml
openmmforcefields/ffxml/charmm/waters_ions_spc_e.xml
openmmforcefields/ffxml/charmm/waters_ions_tip3p_pme_b.xml
openmmforcefields/ffxml/charmm/waters_ions_tip3p_pme_f.xml
openmmforcefields/ffxml/charmm/waters_ions_tip4p.xml
openmmforcefields/ffxml/charmm/waters_ions_tip4p_2005.xml
openmmforcefields/ffxml/charmm/waters_ions_tip4p_ew.xml
openmmforcefields/ffxml/charmm/waters_ions_tip5p.xml
openmmforcefields/ffxml/charmm/waters_ions_tip5p_ew.xml
openmmforcefields/generators/__init__.py
openmmforcefields/generators/system_generators.py
openmmforcefields/generators/template_generators.py
openmmforcefields/tests/__init__.py
openmmforcefields/tests/conftest.py
openmmforcefields/tests/test_amber_import.py
openmmforcefields/tests/test_system_generator.py
openmmforcefields/tests/test_template_generators.py