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Re: [ESPResSo-users] Turn off non-bonded interactions between bonded par

From: Olaf Lenz
Subject: Re: [ESPResSo-users] Turn off non-bonded interactions between bonded particles
Date: Mon, 17 Feb 2014 09:24:33 +0100

If I'm not mistaken, Konrad already has implemented a "subt_coulomb" bonded potential to subtract the electrostatic interaction. Konrad, can you provide this?
For the hydrodynamics interaction, this is not so simple, methinks.


2014-02-16 1:47 GMT+01:00 Axel Arnold <address@hidden>:
On 15.02.14 15:38, Wozniak, Matthew C wrote:
Dear ESPResSo users,

Is there a way to turn off the non-bonded interactions between bonded particles so that those interactions do not interfere with the bonded interaction?

Any help is appreciated!

Matthew Wozniak


What you are looking for is called exclusions, see the user's guide. However, as Florian pointed out, this will not exclude electrostatic or hydrodynamic long range interactions. Since these are at least partially mediated by coupling to some kind of (lattice) field, they cannot be easily switched off.

If you need electrostatics to be excluded for particular pairs, you would need to create a bonded electrostatics interaction and subtract the contribution manually.

Best regards,

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

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

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