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Re: [ESPResSo-users] Coulomb interaction


From: Axel Arnold
Subject: Re: [ESPResSo-users] Coulomb interaction
Date: Wed, 26 Mar 2014 15:51:35 +0100
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On 03/26/2014 03:43 PM, roya moghaddasi wrote:
Hello Everybody,
My system consists a cylinder constraint in which 40 polymers and 4400 ions are located. This cylinder is located in a larger box, but all the particles are within the cylinder and no particle is out of it.The length of the cylinder is the same as the length of my box. I want to make my system periodic in only one direction ( along the cylinder's axis). The question is which electrostatic algorithm is appropriate for my system?
Should I use the MMM1D algorithm or something else?
I would appreciate if some one can help me.

With 4400+ charges, you want P3M with the default metallic boundary conditions. That should work reasonably well for a cylinder, if the box size is at least something like twice the cylinder diameter (4x the radius).

Axel


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JP Dr. Axel Arnold
ICP, Universit├Ąt Stuttgart
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70569 Stuttgart, Germany
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