Dear AMBER Community,
I am posed with the question of which ligand for my system detaches from a metal center to pick up a proton. The strategy suggested to me was to run CpHMD simulations using a non-bonding model of the metal active site. What do you think of this approach? Is this likely to give me something sensible?
Best,
Matthew
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Received on Tue May 09 2023 - 06:30:02 PDT
