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Re: [lammps-users] Crystal Structure
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Re: [lammps-users] Crystal Structure

From: Giacomo Fiorin <giacomo.fiorin@...24...>
Date: Fri, 10 Nov 2017 14:40:08 -0500

.cif files are containers for crystallographic information, only some of which is atomic coordinates.  The best option would be to convert the file into a coordinate format understood by the pre-processing tools typically used with LAMMPS:

Moreover, in an earlier post you were trying to use ClayFF: the best would be to identify the pre-processing tools that support it, and familiarize yourself with literature using it.


On Thu, Nov 9, 2017 at 2:41 PM, Mohammad Hasan Badizad <badizad@...24...> wrote:
Daer lammps users

I'm going to model clay structure in lammps. But, there are many softwares for the pre-processing purpose.

What's the best software to import .cif files and building crystal lattice?


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Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD