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Re: [ESPResSo-users] Turn off non-bonded interactions between bonded par
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From: |
Axel Arnold |
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Subject: |
Re: [ESPResSo-users] Turn off non-bonded interactions between bonded particles |
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Date: |
Sat, 15 Feb 2014 16:47:13 -0800 |
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User-agent: |
Mozilla/5.0 (Macintosh; Intel Mac OS X 10.9; rv:24.0) Gecko/20100101 Thunderbird/24.2.0 |
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
Hi!
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,
Axel
--
JP Dr. Axel Arnold
ICP, Universität Stuttgart
Allmandring 3
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609