RE: Implicit water with explicit ions

From: adrian palacios (
Date: Thu Jul 18 2013 - 20:02:36 CDT

But doing so, using this implicit model, I could be able to track the position or radial distribution of ions? or I could be able to obtain the electric potential at a certain distances from the molecule considering the specific/local screening?

Thanks for your fast reply

Adrian Palacios

Date: Thu, 18 Jul 2013 19:30:49 -0400
Subject: Re: namd-l: Implicit water with explicit ions

On Thu, Jul 18, 2013 at 2:10 PM, Adrian <> wrote:

Secondly, ion parameters were not developed for GB. Ion effects are incorporated into the implicit solvent model via a Debye-like screening parameter -- see ionConcentration in (Papers on GB will have more rigorous explanations). If not, what would be the correct approach?

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