[AMBER] Constant pH Molecular Dynamics Simulation

From: Dulal Mondal via AMBER <amber.ambermd.org>
Date: Sat, 16 Jul 2022 13:01:07 +0530

Dear Sir/Madam,

I am running CpHMD Simulation at different pH in explicit solvent. I am
simulating the system at pH ranging between 3.0 and 10.0 with the increment
of 1.0 pH unit. I have a simple question regarding the explicit solvent
properties ( like dielectric constant, ionic strength etc.). How are these
properties maintained during pKa calculations?

With regards,
Dulal Mondal
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Received on Thu Aug 04 2022 - 13:34:24 PDT
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