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Re: [lammps-users] Moire potential implementation
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Re: [lammps-users] Moire potential implementation

From: Steve Plimpton <sjplimp@...24...>
Date: Mon, 26 Jun 2017 06:33:30 -0600

In LAMMPS lingo, "pair style" is for any
kind of inter-particle interactions, including
many-body.  So long as the interactions
are local (as opposed to long-range or global),
you can code it as a pair style.


On Mon, Jun 26, 2017 at 4:00 AM, Nicolas Leconte <lecontenicolas@...12...24...> wrote:

Not a regular LAMMPS user for now, but I was wondering if there is an easy, or not-so easy, way to implement a non-pairwise potential in LAMMPS. The model I have describes accurately the potential felt by one layer deposited on another bilayer. 

Its parameters are the interlayer distance as well as the displacement given by x and y coordinates of an atom in the top layer with respect to the bottom layer, thus providing information for any stacking possible stacking configuration encountered in a moire system.

I have looked into the manual as well as existing threads, but I have not found much beyond the implementation of simple pairwise potentials (or simple improvements thereupon).

Any suggestion or reference to existing attempts to do this before I dive into the source code?

Thank you.


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