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Re: [ESPResSo-devel] Extending espressomd and including non - bonded int
From: |
Henri |
Subject: |
Re: [ESPResSo-devel] Extending espressomd and including non - bonded interactions |
Date: |
Wed, 08 Nov 2017 12:07:31 +1300 |
Take a look at any non-bonded interaction in interactions.pyx, e.g.
LennardJonesInteraction. Most
of the code is boilerplate, so it should be straight-forward how to implement
your own.
Relevant files:
https://github.com/espressomd/espresso/blob/python/src/python/espressomd/interactions.pyx
https://github.com/espressomd/espresso/blob/python/src/python/espressomd/interactions.pxd
On Mon, 2017-11-06 at 17:32 -0500, Nishchay Suri wrote:
> To the developers,
>
> I am a 1st year grad student at CMU and am working on membranes. I therefore
> wanted to extend
> espressomd and start with including a few other non-bonded interactions in
> the python version.
>
> I have carefully read the developer's guide for bonded interactions and am
> comfortable extending
> it. But for non-bonded interactions, it says 'Outdated'.
>
> Please tell me what to do! I really want to implement all the features in
> Python as I hate tcl!
>
> Thanks!
> -Nishchay Suri
> 1st Year Grad Physics
> Carnegie Mellon University