[AMBER] How to turn H-bonding point charges

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From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Mon, 11 Oct 2021 08:59:05 -0400

Dear Amber Community,

I want to test the impact of changes in H-bonding on the electrostatic potential felt by a cofactor. I know that the CHANGE command in ParmEd can be used to, for example, turn off the charges. But, what procedure can I use to turn off the charges for only hydrogens involved in H-bonding?

Best,
Matthew
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Received on Mon Oct 11 2021 - 06:00:02 PDT