Add script (CLI) / package to calculate atom pairwise energies in a protein complex interface #12
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Add script (CLI) to calculate atom pairwise energies in a protein complex interface.
This Python file can also be added as a package in a library, and its function
calculate_interface_atom_pairwise_energiescan be imported and used within other workflows.The algorithm uses OpenMM API to calculate energies. @JoaoRodrigues designed the OpenMM strategy to calculate atom pairwise energies, and I adapted it to fit specifically protein complexes and wrapped it around a CLI and useful function.
The
calculate_interface_atom_pairwise_energiesfunction returns a list of tuples where each tuple contains the information of each pair evaluated. Further description in the docstring. When using the CLI, this is ignored.Using the function (by import) or the CLI, an
energy.logfile is saved to disk by default but can be disabled.Updated the
READMEfile.