How to use pyautofep calculation when the ligand is peptide

luancarvalhomartins / PyAutoFEP

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

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Closed CPU-HORDB closed 1 year ago

luancarvalhomartins commented 1 year ago

Dear @CPU-HORDB,

Thank you for you message. I am moving it to the discussions, as I think it is more suitable to that.