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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 21 Jun 2017 06:04:34 -0400



On Wed, Jun 21, 2017 at 3:50 AM, Meral Sharkas via lammps-users <lammps-users@lists.sourceforge.net> wrote:
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.

​whether you need a topology depends on your choice of force field. typically, it is only required for molecular force fields.
you can replicate a system also from within LAMMPS (replicate command).
 

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.

​your question is quite vague and your apparent need of general tutoring and advising is usually best done by talking to a local person with experience in MD simulation. start with your adviser/supervisor. a mailing list like this one is focusing on specific issues with a particular software is ill suited to provide that kind of fundamental training and advice.

axel.

 

Thanks in advance.

Meral

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.