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Jupyter notebooks for creating Gaussian input files for 2 and 3 body interaction energies between active site amino acid residues and a ligand. Can by adapted/used for any 2 and 3 body calculations.
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MauricioCafiero/Many-body-input-files
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Jupyter notebooks for creating Gaussian input files for 2 and 3 body interaction energies between active site amino acid residues and a ligand. Can by adapted/used for any 2 and 3 body calculations.
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