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Re: [ESPResSo] setmd skin

From: Olaf Lenz
Subject: Re: [ESPResSo] setmd skin
Date: Thu, 24 Jun 2010 09:36:28 +0200
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On 06/23/2010 11:45 PM, Mikheil Azatov wrote:
> Does anyone know what exactly does setmd skin set ? I'm trying to think
> what should it be equal to for my simulation but I cannot figure it out
> what exactly is it. In the manual it says skin for the Verlet list but
> if anyone can say something more I would really appreciate it .

The most important information first: no matter what value for skin you
choose, the *results* of the simulation will always be the same.
However, the speed may change dramatically. Usually, there is an optimal
skin value that minimizes the computation time, which depends on your
Typically, the optimum should be somewhere between 0.1 and 5 times the
maximal interaction range for typical systems. To get the optimum, you
just have to try out.

As for what exactly the skin does, read a description of Verlet lists
for example in Frenkel, Smit "Understanding Molecular Simulations".

Best regards
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