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

[Markus Deserno]

Jezreel,

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.

Best,

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 www.cmu.edu/biolphys/deserno/

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?

Respectfully,

Jezreel