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Re: [lammps-users] determination of structure after NPT run
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Re: [lammps-users] determination of structure after NPT run


From: Steve Plimpton <sjplimp@...24...>
Date: Thu, 6 Jul 2017 08:20:58 -0600

There are several computes which look at the local
neighbors of each atom and calculate quantities
related to crystal structure.  E.g. compute coord/atom,
compute centro/atom, compute cna/atom.

Steve

On Wed, Jul 5, 2017 at 10:52 PM, abrar Quadery via lammps-users <lammps-users@...405....sourceforge.net> wrote:
Dear LAMMPS users,
how can one verify after a NPT run that quartz remained as quartz (quartz is a generic here). Maybe this is same as asking how one can determine the crystal structure from a given set of atomic coordinates. A snapshot from a MD dynamics will record the displacements due to thermal vibrations, how that will be taken care of while determining the structure? I know this is not exactly a lammps question, but I couldn't find the answer elsewhere. My apology for that.

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