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Re: [lammps-users] RDF compute specification between atoms
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Re: [lammps-users] RDF compute specification between atoms


From: Steve Plimpton <sjplimp@...24...>
Date: Thu, 23 Nov 2017 09:22:39 -0700

Sorry - the purpose of the mail list is not to verify
your input script.  You need to just try the command,
look at the output, and test if it is correct.  If you
have a specific Q about a command, then post.

Steve

On Thu, Nov 23, 2017 at 12:12 AM, Nnanna Ukoji <nukoji@...7190...> wrote:
Dear lammps users,

Please can anyone help me with the appropriate way to specify compute of the radial distribution function between my lithium (Li) and other elements present in my data file (attached here) with the Li as the central atom.

below is my specification

compute 7 all rdf 100 2 4 2 5 2 6 2 3 5 5 6 6 2 2

where the itype and jtype specified here are the id of the atoms as in the data file attached here.

Please I will appreciate any suggestion if my specification is wrong.

Best regards,
 
N.

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