├── .gitattributes ├── .gitignore ├── LICENSE ├── MANIFEST.in ├── README.rst ├── docs ├── _static │ ├── images │ │ └── garleek.png │ └── tutorials │ │ └── NH3.pdb ├── conf.py ├── developers.rst ├── index.rst ├── install.rst ├── intro.rst ├── support.rst ├── tutorials.rst └── usage.rst ├── garleek ├── __init__.py ├── _version.py ├── atom_types.py ├── cli.py ├── connectors.py ├── data │ ├── atom_types │ │ ├── amber99_to_tinker │ │ ├── charmm22_to_tinker │ │ ├── mm3pro_to_tinker │ │ ├── mmff │ │ └── uff_to_mm3 │ └── prm │ │ ├── amber99sb.prm │ │ ├── amoeba09.prm │ │ ├── biotyper.py │ │ ├── charmm22.prm │ │ ├── mm3.prm │ │ ├── mm3pro.prm │ │ ├── mmff.prm │ │ ├── oplsaa.prm │ │ ├── qmmm3.prm │ │ └── qmmmff.prm ├── mm │ ├── __init__.py │ └── tinker.py ├── qm │ ├── __init__.py │ └── gaussian.py └── units.py ├── setup.cfg ├── setup.py ├── tests ├── data │ ├── A_1 │ │ ├── A_1.in │ │ ├── A_1.out │ │ └── atom.types │ ├── A_1_UFF │ │ ├── A_1_UFF.in │ │ ├── A_1_UFF.out │ │ └── atom.types │ ├── A_2 │ │ ├── A_2.in │ │ ├── A_2.out │ │ └── atom.types │ ├── A_2_UFF │ │ ├── A_2_UFF.in │ │ ├── A_2_UFF.out │ │ └── atom.types │ ├── A_3 │ │ ├── A_3.in │ │ ├── A_3.out │ │ └── atom.types │ ├── A_3_UFF │ │ ├── A_3_UFF.in │ │ ├── A_3_UFF.out │ │ └── atom.types │ ├── A_4 │ │ ├── A_4.in │ │ ├── A_4.out │ │ └── atom.types │ ├── A_5 │ │ ├── A_5.in │ │ ├── A_5.out │ │ └── atom.types │ ├── A_5_freq │ │ ├── A_5_freq.in │ │ ├── A_5_freq.out │ │ └── atom.types │ ├── A_5_freq_UFF │ │ ├── A_5_freq_UFF.in │ │ ├── A_5_freq_UFF.out │ │ └── atom.types │ ├── C_1 │ │ ├── C_1.in │ │ ├── C_1.out │ │ └── atom.types │ ├── C_2 │ │ ├── C_2.in │ │ ├── C_2.out │ │ └── atom.types │ ├── C_3 │ │ ├── C_3.in │ │ ├── C_3.out │ │ └── atom.types │ ├── C_4 │ │ ├── C_4.in │ │ ├── C_4.out │ │ └── atom.types │ ├── C_5 │ │ ├── C_5.in │ │ ├── C_5.out │ │ └── atom.types │ ├── C_5_freq │ │ ├── C_5_freq.in │ │ ├── C_5_freq.out │ │ └── atom.types │ ├── F_1 │ │ ├── F_1.in │ │ ├── F_1.out │ │ └── atom.types │ ├── F_2 │ │ ├── F_2.in │ │ ├── F_2.out │ │ └── atom.types │ ├── F_3 │ │ ├── F_3.in │ │ ├── F_3.out │ │ └── atom.types │ ├── F_4 │ │ ├── F_4.in │ │ ├── F_4.out │ │ └── atom.types │ ├── F_5 │ │ ├── F_5.in │ │ ├── F_5.out │ │ └── atom.types │ ├── I_1 │ │ ├── I_1.in │ │ ├── I_1.out │ │ └── atom.types │ ├── I_2 │ │ ├── I_2.in │ │ ├── I_2.out │ │ └── atom.types │ ├── I_3 │ │ ├── I_3.in │ │ ├── I_3.out │ │ └── atom.types │ ├── I_4 │ │ ├── I_4.in │ │ ├── I_4.out │ │ └── atom.types │ ├── I_5 │ │ ├── I_5.in │ │ ├── I_5.out │ │ └── atom.types │ ├── Os │ │ ├── Os.in │ │ ├── Os.key │ │ ├── Os.out │ │ └── atom.types │ └── insulin │ │ └── insulin.in ├── moredata │ ├── EIns │ │ ├── A_1.EIn │ │ ├── A_2.EIn │ │ ├── A_3.EIn │ │ ├── A_4.EIn │ │ ├── A_5.EIn │ │ ├── C_1.EIn │ │ ├── C_2.EIn │ │ ├── C_3.EIn │ │ ├── C_4.EIn │ │ ├── C_5.EIn │ │ ├── F_1.EIn │ │ ├── F_2.EIn │ │ ├── F_3.EIn │ │ ├── F_4.EIn │ │ ├── F_5.EIn │ │ ├── I_1.EIn │ │ ├── I_2.EIn │ │ ├── I_3.EIn │ │ ├── I_4.EIn │ │ └── I_5.EIn │ ├── EOs │ │ ├── A_1.EOu │ │ ├── A_2.EOu │ │ ├── A_3.EOu │ │ ├── A_4.EOu │ │ ├── A_5.EOu │ │ ├── C_1.EOu │ │ ├── C_2.EOu │ │ ├── C_3.EOu │ │ ├── C_4.EOu │ │ ├── C_5.EOu │ │ ├── F_1.EOu │ │ ├── F_2.EOu │ │ ├── F_3.EOu │ │ ├── F_4.EOu │ │ ├── F_5.EOu │ │ ├── I_1.EOu │ │ ├── I_2.EOu │ │ ├── I_3.EOu │ │ ├── I_4.EOu │ │ └── I_5.EOu │ ├── epouts │ │ ├── A_1.epout │ │ ├── A_2.epout │ │ ├── A_3.epout │ │ ├── A_4.epout │ │ ├── A_5.epout │ │ ├── C_1.epout │ │ ├── C_2.epout │ │ ├── C_3.epout │ │ ├── C_4.epout │ │ ├── C_5.epout │ │ ├── F_1.epout │ │ ├── F_2.epout │ │ ├── F_3.epout │ │ ├── F_4.epout │ │ ├── F_5.epout │ │ ├── I_1.epout │ │ ├── I_2.epout │ │ ├── I_3.epout │ │ ├── I_4.epout │ │ └── I_5.epout │ ├── gouts │ │ ├── A_1.gout │ │ ├── A_2.gout │ │ ├── A_3.gout │ │ ├── A_4.gout │ │ ├── A_5.gout │ │ ├── C_1.gout │ │ ├── C_2.gout │ │ ├── C_3.gout │ │ ├── C_4.gout │ │ ├── C_5.gout │ │ ├── F_1.gout │ │ ├── F_2.gout │ │ ├── F_3.gout │ │ ├── F_4.gout │ │ ├── F_5.gout │ │ ├── I_1.gout │ │ ├── I_2.gout │ │ ├── I_3.gout │ │ ├── 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