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[ESPResSo-users] ICCP3M-problems

From: marco macis
Subject: [ESPResSo-users] ICCP3M-problems
Date: Tue, 28 Apr 2015 16:45:41 +0200

Hello, I'm trying to simulate a system of ions with two "metallic" plates in the center of the box. My model consist in 602 ions 1:1 in a box 100 100 100. I'm trying to understand the different behaviour of the ions in presence of a high or low epsilon on wall surfaces.
I read the article published on Entropy by Alex Arnold et all. and my first aim was try to reproduce the trend of ions distribution in space (my model is different but I think that the concept is equal).
The problem is that the simulations with a metallic epsilon on the walls (e.g 2000) and non-metallic ones (e.g. 2) same to generate similar results and there are no differences between the simulations.
I've also tried to use a 3:1 electrolyte (as well as the article reported), reduce the ion concentration, change the distance between walls and adds optionals parameters as epsilon in inter coulomb and epsilon_out in iccp3m.
I don't understand what the problems are in my input, if I forget some parameters or if there are others big mistakes.. I'm quite new in this field and I believe that my model should be improved a lot.

Do you have any suggestion?
Thank you very much for your time, I've attached my input file.


Attachment: run_iccp3m.tcl
Description: Tcl script

Attachment: lj_functions.tcl
Description: Tcl script

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