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Re: [ESPResSo] deleting an interaction
From: |
Axel Arnold |
Subject: |
Re: [ESPResSo] deleting an interaction |
Date: |
Tue, 3 Jun 2008 12:56:00 +0200 |
User-agent: |
KMail/1.7.1 |
Am Dienstag 03 Juni 2008 11:55 schrieb gil claudio:
> How can one delete an interaction. say a LJ
> interaction between particles 0 and 1.
>
> Here is my situation. In a first simulation, I save a
> snapshot using checkpoint_set. This simulation has an
> LJ interaction between particle 0 and 1. I then use
> this snapshot as a starting point for another
> simulation, this time with no interaction between 0
> and 1. But in the second simulation, the interaction
> between 0 and 1 is still calculated. So how do i
> remove this interaction?
among other things, a snapshot saves the interaction parameters. To switch off
a LJ interaction, you simply specify epsilon and cutoff to be 0, i.e. inter 0
1 lennard-jones 0 0 0 0 0.
Axel
--
Dr. Axel Arnold
Fraunhofer SCAI
Schloss Birlinghoven, 53754 Sankt Augustin, Germany
Tel: +49 2241 14 2575