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Add the AMBER potential energies. #198

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@swillow swillow commented Jun 4, 2022

This PR adds a new potential (amber.py) to estimate AMBER potential energies using an amber prmtop file. The Cartesian coordinates should be provided separately via a pdb or a dcd file. Currently, the PR only introduces the AMBER potential energy in gas. Hence, this PR did not support the system in the periodic boundary condition. However, I will add the implicit solvent model (OBC2) if possible.

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