Re: [AMBER] Constant pH charge set

From: Jason Swails <>
Date: Thu, 10 Nov 2016 09:22:12 -0500

On Thu, Nov 10, 2016 at 9:05 AM, Fabrício Bracht <>

> I want to create parameters for running constant pH md for a ligand. The
> manual states that if the titrating group is a polymer subunit, then I must
> adjust the charges on atoms that have bonded interactions with neighboring
> residues. In my case, since I am using parameters for a free ligand, is it
> safe to assume that I can use different charges for all atoms in both
> protonation states?


Jason M. Swails
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Received on Thu Nov 10 2016 - 06:30:04 PST
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