[AMBER] What ion parameters can be used with non-water solvents?

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Sat, 13 Nov 2021 02:42:05 -0500

Dear Amber Community,

I want to test the stability (measured by RMSD) of a protein in MeOH or CHCl3 versus water, but I’m wondering if I would still load frcmod.ionsjc_tip3p to describe the neutralizing ions. Are there specific ion parameters for these non-water solvents? I’d greatly appreciate any suggestions (or warnings about proceeding).


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Received on Sat Nov 13 2021 - 00:00:02 PST
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