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Re: [lammps-users] RDF calculation for a chunk of atoms
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Re: [lammps-users] RDF calculation for a chunk of atoms


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sun, 15 Oct 2017 08:04:39 -0400

On Sat, Oct 14, 2017 at 5:37 PM, melika_ bm85 via lammps-users
<lammps-users@lists.sourceforge.net> wrote:
> Dear users,
> I would like to divide my atomistic system into groups of atoms via chunk/atom command and then compute the RDF of these groups of atoms (not the rdf of the atoms themselves).

you cannot. compute rdf *requires* to have atom coordinates as input.
also, it is not clear, what would be the coordinate, that would be
used for the g(r) of a chunk. compute chunk/atom merely adds a chunk
id to each atom.

axel.

> I would appreciate your suggestions.
> Sincerely,
> Melika Vokhshoorikoohi
> Sent from my iPhone
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.