[AMBER] Crystal Simulation, protein broken across unit cell

From: Matthew Guberman-Pfeffer via AMBER <amber.ambermd.org>
Date: Thu, 13 Jul 2023 23:32:16 -0400

Dear Amber community,

How can I simulate a crystal lattice of a protein where the protein does not fit within the unit cell? That is, there would need to be covalent bonds across the simulation box boundary, which doesn’t make sense to me. I’d appreciate any advice/suggestions to deal with this situation?

Best,
Matthew


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Received on Thu Jul 13 2023 - 21:00:03 PDT