[AMBER] Organometallic RESP charge derivation for use with AmberTools

From: Sam Walsworth (Researcher) <"Sam>
Date: Tue, 26 Oct 2021 18:58:00 +0000

Hi All

I am curious what is the best way to generate organosilver RESP charges for use with AmberTools (before MD simulation with GROMACS)? I was considering doing this with NWChem (which I've used to create bond/angle parameters for my organosilver complexes) but I am aware of R.E.D. Server Development which may be a better option.

Anyone got any experience with this?

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Received on Tue Oct 26 2021 - 12:00:02 PDT
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