Creating data file for Reax MD simulation

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1

Dear All,

I am very new user of LAMMPS package.
I want to perform MD simulation on salt. I have structure of salt from
Crystallography Open Database in CIF format. I usually makes supercell
that contains ~4000 atoms. I have visualization software that can
generate xyz coordinates from CIF file. I want to generate data.tatb
file for my system. Is there a software available which can generate
data.tatb file from CIF file or XYZ file or i have to write my own
code to generate data.tatb file?

Best Regards,
Amar

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LAMMPS data file is very similar to the xyz format. Please have a look at this doc page:http://lammps.sandia.gov/doc/read_data.html. It is not too difficult to write your own converter.

If by “data.tatb” you mean data file for TATB, there is one already available in $LAMMPS_DIR/examples/reax/data.tatb.

Ray

3

Check out ASE:

https://wiki.fysik.dtu.dk/ase/index.html