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Re: [ESPResSo-users] Exclude particles from interaction

From: Florian Weik
Subject: Re: [ESPResSo-users] Exclude particles from interaction
Date: Fri, 07 Jul 2017 08:58:51 +0000

exclusions disable all short-range interactions. Actually, I think this is a bug, because I can think of no scenario where it  would make sense to disable the short-range part of electrostatics. I will fix this at some point. So the short answer to your question is no, the longer one is "no, but it should be possible.".


On Thu, Jul 6, 2017 at 7:27 PM address@hidden <address@hidden> wrote:
Dear all,

I use the current development version with pypresso. If I understand it
correctly, using the "exclude" method of the particle class disables all
non-bonded interactions between the excluded particles.

I have a situation, where I want to suppress the steric Lennard-Jones
interaction, but keep the short-range electrostatic interaction for
certain particles. Is this possible?

I am asking, because in the feature chapter of the user guide it says:
"EXCLUSIONS Allows to exclude specific short ranged interactions within
molecules." So it seems like it would be possible.


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