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Re: [ESPResSo-users] Bjerrum Length for Explicit Solvent

From: Markus Deserno
Subject: Re: [ESPResSo-users] Bjerrum Length for Explicit Solvent
Date: Sat, 5 Oct 2013 12:20:50 -0400


the Bjerrum length is the distance at which two unit charges experience
an electrostatic interaction energy equal to the thermal energy. For water,
this is about 7 Angstrom, independent of whether the solvent is treated
explicitly or implicitly. It would be rather unphysical if this physical quantity
depended on the way you implement a solvent in your computer program.
It is rather the other way around: Whatever you do to your computer model,
you must make sure that physical parameters are reproduced, and the
Bjerrum length is one such.


Markus Deserno

Dr. Markus Deserno ++1-412-268-4401 (office)
Associate Professor of Physics ++1-412-681-0648 (fax)
Carnegie Mellon University ++1-412-268-8367 (Amanda Bodnar)
5000 Forbes Avenue
Pittsburgh, PA 15213, USA address@hidden

On Oct 5, 2013, at 12:11 PM, Jezreel Castillo <address@hidden> wrote:

Dear All,

The _expression_ for bjerrum length given in the user manual is for implicit solvent systems, however our system explicitly defines the solvent particles. My question now is what will be the differences between the bjerrum length for implicit and explicit solvents, and how is the bjerrum length calculated for explicit solvent systems?


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