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


From: abrar Quadery <ahq8085@...16...>
Date: Thu, 6 Jul 2017 04:52:02 +0000 (UTC)

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.