Atom shifting mapping for protein mutations

OpenFreeEnergy / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits

MIT License

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Open ijpulidos opened 5 days ago

ijpulidos commented 5 days ago

Check we can handle atom shifting mapping. For example when you pass a multisite mapping that it was multiple chains, how are the indices will be handled if there are for example water in-between the chains in the PDB or similar.