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Re: [ESPResSo-users] Coulomb forces capping

From: Axel Arnold
Subject: Re: [ESPResSo-users] Coulomb forces capping
Date: Fri, 15 Aug 2014 18:27:28 +0400
User-agent: Mozilla/5.0 (Macintosh; Intel Mac OS X 10.9; rv:24.0) Gecko/20100101 Thunderbird/24.6.0


Capping the Coulomb forces is not possible, since part of them is long-range, where capping is mathematically extremely difficult. The same holds for shifting the Coulomb interactions.

We could cap the short-range forces, but then the strength of capping depends on the tuning of P3M. Such a capping can only be used for warm up.

It might therefore be better to just set up the system from the very beginning that no overlaps occur, and then equilibrate with full interactions.


On 15.08.14 16:14, Aleksei Kabedev wrote:
Dear all,

I'm not sure that's the best way to do it, but I'm modeling some big spheres by just central points, giving them LJ potentials and some charges. The problem is that if the radiuses are too big, I have to give really big charges to the particles to keep the right surface charge density, as the potential decreases up to growth of the radius exponentially. That wouldn't be bad if some overlaps didn't appear from time to time. In that case even a small intersection causes huge forces and velocities. As far as I understood there is no forcecapping for the electrostatic interaction in espresso. Is there any chance to implement it easily? Or probably there is a way of shifting the coulomb forces action range?
Thank you!


Kind regards,

JP Dr. Axel Arnold
ICP, Universität Stuttgart
Allmandring 3
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609

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