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Question: example code for setting up MD simulation of protein-ligand complexes

Open mganahl opened this issue 2 years ago • 0 comments

Hi! Thanks for the great work here!

I'm be interested in running an MD simulation of a protein-ligand complex, using espaloma for the ligand FF and a standard FF for the protein (e.g. one of the amber ff). Is there any example code to help me get started? (I'm a newcomer to the field :)!).

Thanks!

mganahl avatar Oct 17 '22 20:10 mganahl