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

From: Nnanna Ukoji <nukoji@...7190...>
Date: Thu, 23 Nov 2017 08:12:50 +0100

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,

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