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Re: [ESPResSo-devel] Extending espressomd and including non - bonded int


From: Rudolf Weeber
Subject: Re: [ESPResSo-devel] Extending espressomd and including non - bonded interactions
Date: Wed, 8 Nov 2017 17:11:04 +0100
User-agent: Mutt/1.5.24 (2015-08-30)

Hi,
On Mon, Nov 06, 2017 at 05:32:35PM -0500, Nishchay Suri wrote:
> 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 'Outdated'.
To find the relevant places in the core, the easiest way is to 

grep LENNARD_JONES_GENERCI src/core/*.?pp -l

For the python interface, look for 
IF LENNARD_JONES_GENERIC 
in src/python/espressomd/interactions.pyx and .pxd

Please note that there is a pull request on github (#1547) which will re-add 
several non-bonded interactions which were present in tcl.
You can get it into your code using something like
git pull git://github.com/espressomd/espresso pull/1547/head


Furthermore, potentials like the LENNARD_JONES_GENERIC can be creatively 
re-used by using negative exponents and the various shifts and cutoffs.

Lastly, there is the non-bonded tabulated interaction.

Hope that helps!
Regards, Rudolf

--
Dr. Rudolf Weeber
Institute for Computational Physics
Universit├Ąt Stuttgart
Allmandring 3
70569 Stuttgart
Germany
Phone: +49(0)711/685-67717
Email: address@hidden
http://www.icp.uni-stuttgart.de/~icp/Rudolf_Weeber





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