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Re: [ESPResSo-users] why does Espresso calculate interactions between ne

From: Olaf Lenz
Subject: Re: [ESPResSo-users] why does Espresso calculate interactions between neutral particles in debye huckel?
Date: Fri, 19 Oct 2012 15:23:41 +0200
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On 10/18/2012 04:13 PM, amir khosravani wrote:
I have many simulations that these simulations have neutral and
charged particles, and the number of neutral particles are more than
charged particles. I used debye huckel interaction; and my programs
are very slow. I have tested and understood that Espreeso calculates
the interactions between neutral particles and charged-neutral
particles, whereas these interactions are zero. Are you have any idea
about the solution of this problem?

I do not completely understand your mailing. You have charged and
neutral particles. The charged particles interact via the Debye-Hueckel
potential, to model the Coulomb interaction. However, the neutral
particles so also interact via some kind of LJ potential or the like,
don't they? Therefore, they also take some time. If the neutral
particles would not interact at all, why would you include them into the
simulation in the first place?


Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Allmandring 3, D-70569 Stuttgart
Phone: +49-711-685-63607

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