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[lammps-users] Creating crytal lattice
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[lammps-users] Creating crytal lattice


From: Meral Sharkas <eng_meral.sh10@...16...>
Date: Wed, 21 Jun 2017 07:50:08 +0000 (UTC)

Hi LAMMPS users,

I am new to LAMMPS and I am seeking some help to create my super cell, I am confused about when can I use codes like packmol to create me cell by replication and when can I use the "lattice command".

I am creating a zircon cell with body center tetragonal crystal structure. I used packmol to replicate the coordinates but I found a note in one of the questions in the mailing list stating that packmol is a powerful tool but creates only coordinates and we need to use another code to create the molecular topology.

I know that it is a primary question but i am in a very bad need to direct me some clues or just direct me how to search about this.

Thanks in advance.

Meral