OpenFreeEnergy / OpenFreeEnergy/openfe

Including non standard residues

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#246 3 comments 0 reactions 1 assignee View on GitHub

@dwhswenson is already working on this.

Since Jan 30, 2023.

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Python
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Description

Hello. Whats the best way of including a heterospecies such as ATP or NAD? Should these be included in the protein PDB or added as a separate SDF/pdb file? How should an unknown heterospecies be parameterized?

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