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Re: [ESPResSo] Specification of External Potential/Force
From: |
Axel Arnold |
Subject: |
Re: [ESPResSo] Specification of External Potential/Force |
Date: |
Wed, 20 Feb 2008 08:36:56 +0100 |
User-agent: |
KMail/1.7.1 |
Am Dienstag 19 Februar 2008 19:23 schrieb Torsten Stuehn:
> You could do this by adding a wall-constraint to your simulation.
> The interaction of constraints (like a wall) with particles is like a
> non bonded interaction between to particles.
> Unfortunately there is currently no harmonic force/potential implemented
> for non bonded interactions. You could help yourself with a tabulated
> potential (file: 1st line: # <number of values> <minval> <maxval>
> following lines: <distance> | <force> | <energy> ,ESPResSo will
> interpolate linearly between values):
>
> inter 1 0 tab <filename>
> constraint wall normal 0 0 1 dist 1 type 1
>
> Do the same for x and y direction.
> I never tested a set of rectangular wall constraints though, but it may
> work.
Hi all!
Unfortunately this will not work, because at the moment, constraint
interactions are hard-coded to be of Lennard-Jones type. It would however be
trivial to change the code to instead use the appropriate add_nonbonded_xxx
routines.
Axel
--
Dr. Axel Arnold
Fraunhofer Institute for Algorithms and Scientific Computing (SCAI)
Schloss Birlinghoven
53754 Sankt Augustin
Germany