├── .codecov.yml ├── .gitattributes ├── .github ├── CONTRIBUTING.md └── PULL_REQUEST_TEMPLATE.md ├── .gitignore ├── .idea ├── dictionaries │ ├── michael.xml │ └── mschauperl.xml ├── libraries │ └── R_User_Library.xml ├── misc.xml ├── modules.xml ├── resp2.iml ├── vcs.xml └── workspace.xml ├── .lgtm.yml ├── .travis.yml ├── CODE_OF_CONDUCT.md ├── LICENSE ├── MANIFEST.in ├── README.md ├── Studies ├── Charges │ ├── AAC_R2_0.mol2 │ ├── AAC_R2_100.mol2 │ ├── AAC_R2_60.mol2 │ ├── ACN_R1_100.mol2 │ ├── ACN_R2_0.mol2 │ ├── ACN_R2_100.mol2 │ ├── ACN_R2_60.mol2 │ ├── ACT_R1_100.mol2 │ ├── ACT_R2_0.mol2 │ ├── ACT_R2_100.mol2 │ ├── ACT_R2_60.mol2 │ ├── ANI_R1_100.mol2 │ ├── ANI_R2_0.mol2 │ ├── ANI_R2_100.mol2 │ ├── ANI_R2_60.mol2 │ ├── BAM_R1_100.mol2 │ ├── BAM_R2_0.mol2 │ ├── BAM_R2_100.mol2 │ ├── BAM_R2_60.mol2 │ ├── BUT_R1_100.mol2 │ ├── BUT_R2_0.mol2 │ ├── BUT_R2_100.mol2 │ ├── BUT_R2_60.mol2 │ ├── C00_R2_0.mol2 │ ├── C00_R2_100.mol2 │ ├── C00_R2_60.mol2 │ ├── C01_R1_100.mol2 │ ├── C01_R2_0.mol2 │ ├── C01_R2_100.mol2 │ ├── C01_R2_60.mol2 │ ├── C02_R1_100.mol2 │ ├── C02_R2_0.mol2 │ ├── C02_R2_100.mol2 │ ├── C02_R2_60.mol2 │ ├── C03_R1_100.mol2 │ ├── C03_R2_0.mol2 │ ├── C03_R2_100.mol2 │ ├── C03_R2_60.mol2 │ ├── C04_R2_0.mol2 │ ├── C04_R2_100.mol2 │ ├── C04_R2_60.mol2 │ ├── C05_R2_0.mol2 │ ├── C05_R2_100.mol2 │ ├── C05_R2_60.mol2 │ ├── C06_R2_0.mol2 │ ├── C06_R2_100.mol2 │ ├── C06_R2_60.mol2 │ ├── C07_R1_100.mol2 │ ├── C07_R2_0.mol2 │ ├── C07_R2_100.mol2 │ ├── C07_R2_60.mol2 │ ├── C08_R1_100.mol2 │ ├── C08_R2_0.mol2 │ ├── C08_R2_100.mol2 │ ├── C08_R2_60.mol2 │ ├── C09_R1_100.mol2 │ ├── C09_R2_0.mol2 │ ├── C09_R2_100.mol2 │ ├── C09_R2_60.mol2 │ ├── C10_R1_100.mol2 │ ├── C10_R2_0.mol2 │ ├── C10_R2_100.mol2 │ ├── C10_R2_60.mol2 │ ├── C11_R1_100.mol2 │ ├── C11_R2_0.mol2 │ ├── C11_R2_100.mol2 │ ├── C11_R2_60.mol2 │ ├── C12_R1_100.mol2 │ ├── C12_R2_0.mol2 │ ├── C12_R2_100.mol2 │ ├── C12_R2_60.mol2 │ ├── C13_R2_0.mol2 │ ├── C13_R2_100.mol2 │ ├── C13_R2_60.mol2 │ ├── C14_R1_100.mol2 │ ├── C14_R2_0.mol2 │ ├── C14_R2_100.mol2 │ ├── C14_R2_60.mol2 │ ├── C15_R1_100.mol2 │ ├── C15_R2_0.mol2 │ ├── C15_R2_100.mol2 │ ├── C15_R2_60.mol2 │ ├── C16_R1_100.mol2 │ ├── C16_R2_0.mol2 │ ├── C16_R2_100.mol2 │ ├── C16_R2_60.mol2 │ ├── C17_R1_100.mol2 │ ├── C17_R2_0.mol2 │ ├── C17_R2_100.mol2 │ ├── C17_R2_60.mol2 │ ├── C18_R1_100.mol2 │ ├── C18_R2_0.mol2 │ ├── C18_R2_100.mol2 │ ├── C18_R2_60.mol2 │ ├── C19_R1_100.mol2 │ ├── C19_R2_0.mol2 │ ├── C19_R2_100.mol2 │ ├── C19_R2_60.mol2 │ ├── C20_R1_100.mol2 │ ├── C20_R2_0.mol2 │ ├── C20_R2_100.mol2 │ ├── C20_R2_60.mol2 │ ├── C23_R1_100.mol2 │ ├── C23_R2_0.mol2 │ ├── C23_R2_100.mol2 │ ├── C23_R2_60.mol2 │ ├── C24_R1_100.mol2 │ ├── C24_R2_0.mol2 │ ├── C24_R2_100.mol2 │ ├── C24_R2_60.mol2 │ ├── C25_R1_100.mol2 │ ├── C25_R2_0.mol2 │ ├── C25_R2_100.mol2 │ ├── C25_R2_60.mol2 │ ├── C26_R1_100.mol2 │ ├── C26_R2_0.mol2 │ ├── C26_R2_100.mol2 │ ├── C26_R2_60.mol2 │ ├── C27_R1_100.mol2 │ ├── C27_R2_0.mol2 │ ├── C27_R2_100.mol2 │ ├── C27_R2_60.mol2 │ ├── C28_R1_100.mol2 │ ├── C28_R2_0.mol2 │ ├── C28_R2_100.mol2 │ ├── C28_R2_60.mol2 │ ├── C29_R1_100.mol2 │ ├── C29_R2_0.mol2 │ ├── C29_R2_100.mol2 │ ├── C29_R2_60.mol2 │ ├── C30_R1_100.mol2 │ ├── C30_R2_0.mol2 │ ├── C30_R2_100.mol2 │ ├── C30_R2_60.mol2 │ ├── C31_R1_100.mol2 │ ├── C31_R2_0.mol2 │ ├── C31_R2_100.mol2 │ ├── C31_R2_60.mol2 │ ├── C32_R1_100.mol2 │ ├── C32_R2_0.mol2 │ ├── C32_R2_100.mol2 │ ├── C32_R2_60.mol2 │ ├── C33_R1_100.mol2 │ ├── C33_R2_0.mol2 │ ├── C33_R2_100.mol2 │ ├── C33_R2_60.mol2 │ ├── C34_R1_100.mol2 │ ├── C34_R2_0.mol2 │ ├── C34_R2_100.mol2 │ ├── C34_R2_60.mol2 │ ├── C35_R1_100.mol2 │ ├── C35_R2_0.mol2 │ ├── C35_R2_100.mol2 │ ├── C35_R2_60.mol2 │ ├── C36_R1_100.mol2 │ ├── C36_R2_0.mol2 │ ├── C36_R2_100.mol2 │ ├── C36_R2_60.mol2 │ ├── C37_R1_100.mol2 │ ├── C37_R2_0.mol2 │ ├── C37_R2_100.mol2 │ ├── C37_R2_60.mol2 │ ├── C38_R1_100.mol2 │ ├── C38_R2_0.mol2 │ ├── C38_R2_100.mol2 │ ├── C38_R2_60.mol2 │ ├── C39_R1_100.mol2 │ ├── C39_R2_0.mol2 │ ├── C39_R2_100.mol2 │ ├── C39_R2_60.mol2 │ ├── C40_R1_100.mol2 │ ├── C40_R2_0.mol2 │ ├── C40_R2_100.mol2 │ ├── C40_R2_60.mol2 │ ├── C41_R1_100.mol2 │ ├── C41_R2_0.mol2 │ ├── C41_R2_100.mol2 │ ├── C41_R2_60.mol2 │ ├── C42_R1_100.mol2 │ ├── C42_R2_0.mol2 │ ├── C42_R2_100.mol2 │ ├── C42_R2_60.mol2 │ ├── C43_R1_100.mol2 │ ├── C43_R2_0.mol2 │ ├── C43_R2_100.mol2 │ ├── C43_R2_60.mol2 │ ├── C44_R1_100.mol2 │ ├── C44_R2_0.mol2 │ ├── C44_R2_100.mol2 │ ├── C44_R2_60.mol2 │ ├── C45_R1_100.mol2 │ ├── C45_R2_0.mol2 │ ├── C45_R2_100.mol2 │ ├── C45_R2_60.mol2 │ ├── C46_R1_100.mol2 │ ├── C46_R2_0.mol2 │ ├── C46_R2_100.mol2 │ ├── C46_R2_60.mol2 │ ├── C47_R1_100.mol2 │ ├── C47_R2_0.mol2 │ ├── C47_R2_100.mol2 │ ├── C47_R2_60.mol2 │ ├── C48_R1_100.mol2 │ ├── C48_R2_0.mol2 │ ├── C48_R2_100.mol2 │ ├── C48_R2_60.mol2 │ ├── C49_R1_100.mol2 │ ├── C49_R2_0.mol2 │ ├── C49_R2_100.mol2 │ ├── C49_R2_60.mol2 │ ├── C50_R1_100.mol2 │ ├── C50_R2_0.mol2 │ ├── C50_R2_100.mol2 │ ├── C50_R2_60.mol2 │ ├── C51_R1_100.mol2 │ ├── C51_R2_0.mol2 │ ├── C51_R2_100.mol2 │ ├── C51_R2_60.mol2 │ ├── C52_R1_100.mol2 │ ├── C52_R2_0.mol2 │ ├── C52_R2_100.mol2 │ ├── C52_R2_60.mol2 │ ├── C53_R1_100.mol2 │ ├── C53_R2_0.mol2 │ ├── C53_R2_100.mol2 │ ├── C53_R2_60.mol2 │ ├── C54_R1_100.mol2 │ ├── C54_R2_0.mol2 │ ├── C54_R2_100.mol2 │ ├── C54_R2_60.mol2 │ ├── C55_R1_100.mol2 │ ├── C55_R2_0.mol2 │ ├── C55_R2_100.mol2 │ ├── C55_R2_60.mol2 │ ├── C56_R1_100.mol2 │ ├── C56_R2_0.mol2 │ ├── C56_R2_100.mol2 │ ├── C56_R2_60.mol2 │ ├── C57_R1_100.mol2 │ ├── C57_R2_0.mol2 │ ├── C57_R2_100.mol2 │ ├── C57_R2_60.mol2 │ ├── C58_R1_100.mol2 │ ├── C58_R2_0.mol2 │ ├── C58_R2_100.mol2 │ ├── C58_R2_60.mol2 │ ├── C59_R1_100.mol2 │ ├── C59_R2_0.mol2 │ ├── C59_R2_100.mol2 │ ├── C59_R2_60.mol2 │ ├── C60_R1_100.mol2 │ ├── C60_R2_0.mol2 │ ├── C60_R2_100.mol2 │ ├── C60_R2_60.mol2 │ ├── C61_R1_100.mol2 │ ├── C61_R2_0.mol2 │ ├── C61_R2_100.mol2 │ ├── C61_R2_60.mol2 │ ├── C62_R1_100.mol2 │ ├── C62_R2_0.mol2 │ ├── C62_R2_100.mol2 │ ├── C62_R2_60.mol2 │ ├── C63_R1_100.mol2 │ ├── C63_R2_0.mol2 │ ├── C63_R2_100.mol2 │ ├── C63_R2_60.mol2 │ ├── C64_R1_100.mol2 │ ├── C64_R2_0.mol2 │ ├── C64_R2_100.mol2 │ ├── C64_R2_60.mol2 │ ├── C65_R1_100.mol2 │ ├── C65_R2_0.mol2 │ ├── C65_R2_100.mol2 │ ├── C65_R2_60.mol2 │ ├── C66_R1_100.mol2 │ ├── C66_R2_0.mol2 │ ├── C66_R2_100.mol2 │ ├── C66_R2_60.mol2 │ ├── DEE_R1_100.mol2 │ ├── DEE_R2_0.mol2 │ ├── DEE_R2_100.mol2 │ ├── DEE_R2_60.mol2 │ ├── FUR_R1_100.mol2 │ ├── FUR_R2_0.mol2 │ ├── FUR_R2_100.mol2 │ ├── FUR_R2_60.mol2 │ ├── IPP_R1_100.mol2 │ ├── IPP_R2_0.mol2 │ ├── IPP_R2_100.mol2 │ ├── IPP_R2_60.mol2 │ ├── ISO_R1_100.mol2 │ ├── ISO_R2_0.mol2 │ ├── ISO_R2_100.mol2 │ ├── ISO_R2_60.mol2 │ ├── MAA_R1_100.mol2 │ ├── MAA_R2_0.mol2 │ ├── MAA_R2_100.mol2 │ ├── MAA_R2_60.mol2 │ ├── MAC_R2_0.mol2 │ ├── MAC_R2_100.mol2 │ ├── MAC_R2_60.mol2 │ ├── MPE_R1_100.mol2 │ ├── MPE_R2_0.mol2 │ ├── MPE_R2_100.mol2 │ ├── MPE_R2_60.mol2 │ ├── MTH_R1_100.mol2 │ ├── MTH_R2_0.mol2 │ ├── MTH_R2_100.mol2 │ ├── MTH_R2_60.mol2 │ ├── NMM_R1_100.mol2 │ ├── NMM_R2_0.mol2 │ ├── NMM_R2_100.mol2 │ ├── NMM_R2_60.mol2 │ ├── PAC_R2_0.mol2 │ ├── PAC_R2_100.mol2 │ ├── PAC_R2_60.mol2 │ ├── PXY_R1_100.mol2 │ ├── PXY_R2_0.mol2 │ ├── PXY_R2_100.mol2 │ ├── PXY_R2_60.mol2 │ ├── TOL_R1_100.mol2 │ ├── TOL_R2_0.mol2 │ ├── TOL_R2_100.mol2 │ └── TOL_R2_60.mol2 ├── FF-files │ ├── LJ_opt_R1_100.offxml │ ├── LJ_opt_R2_50.offxml │ ├── LJ_opt_R2_60.offxml │ ├── smirnoff99Frosst.offxml │ ├── smirnoffFIVEMODEL.offxml │ └── smirnoffFOURMODEL.offxml ├── Results │ ├── dens_test_data.csv │ ├── dens_training_data.csv │ ├── hov_data.csv │ ├── hov_test_data.csv │ └── hov_training_data.csv └── example-input-files │ ├── ForceBalance │ ├── test.in │ └── training.in │ ├── HFE │ ├── DEE.pdb │ ├── DEE_experiment.yaml │ ├── DEE_solv.pdb │ ├── DEE_solv.prmtop │ ├── DEE_solv.xml │ ├── DEE_vacuum.pdb │ ├── DEE_vacuum.prmtop │ └── DEE_vacuum.xml │ └── respyte │ ├── benzene-RESP1 │ └── input │ │ ├── input.yml │ │ ├── molecules │ │ └── mol1 │ │ │ └── conf1 │ │ │ ├── grid.dat │ │ │ ├── mol1_conf1.espf │ │ │ ├── mol1_conf1.pdb │ │ │ └── mol1_conf1.xyz │ │ └── respyte.yml │ ├── benzene-RESP2GAS │ └── input │ │ ├── input.yml │ │ ├── molecules │ │ └── mol1 │ │ │ └── conf1 │ │ │ ├── grid.dat │ │ │ ├── mol1_conf1.espf │ │ │ ├── mol1_conf1.pdb │ │ │ └── mol1_conf1.xyz │ │ └── respyte.yml │ └── benzene-RESP2LIQUID │ └── input │ ├── input.yml │ ├── molecules │ └── mol1 │ │ └── conf1 │ │ ├── grid.dat │ │ ├── mol1_conf1.espf │ │ ├── mol1_conf1.pdb │ │ └── mol1_conf1.xyz │ └── respyte.yml ├── devtools ├── README.md ├── conda-envs │ ├── RESP2_environment.yaml │ └── env_save.yaml ├── scripts │ └── create_conda_env.py └── travis-ci │ ├── after_install.sh │ └── before_install.sh ├── docs ├── Makefile ├── README.md ├── _static │ └── README.md ├── _templates │ └── README.md ├── conf.py ├── environment.yml ├── index.rst ├── make.bat ├── readthedocs.yml ├── requirements.txt └── resp2.pdf ├── example └── Ethanol_Example.ipynb ├── readthedocs.yml ├── resp2 ├── __init__.py ├── _version.py ├── charge_calculation.py ├── create_mol2_pdb.py ├── data │ ├── CCO.smi │ ├── ETH-box.pdb │ ├── ETH-conformers.mol2 │ ├── ETH.mol2 │ ├── ETH.pdb │ ├── README.md │ └── look_and_say.dat ├── resp2.py ├── test_fb.in └── tests │ ├── __init__.py │ └── test_resp2.py ├── setup.cfg ├── setup.py └── versioneer.py /.codecov.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MSchauperl/RESP2/HEAD/.codecov.yml -------------------------------------------------------------------------------- /.gitattributes: -------------------------------------------------------------------------------- 1 | resp2/_version.py export-subst 2 | -------------------------------------------------------------------------------- /.github/CONTRIBUTING.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MSchauperl/RESP2/HEAD/.github/CONTRIBUTING.md 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