QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Zexter on January 18, 2011, 05:58

Title: exporting atomic coordinates to lammps
Post by: Zexter on January 18, 2011, 05:58

Dear all
        Is there any possible ways to export atomic coordinates created in ATK exported to lammps?If so what's the procedure to do so?

Title: Re: exporting atomic coordinates to lammps
Post by: Anders Blom on January 18, 2011, 11:48

It's really fairly simple, as long as you know the format you want, all you need to do is loop over the coordinates and "print" them in the appropriate way. I don't know exactly how LAMMPS expects the coordinates, but a very simple way to export anything from ATK is to "nlprint" a configuration, then you get a XYZ file.