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

From: Meral Sharkas <eng_meral.sh10@...16...>
Date: Fri, 23 Jun 2017 18:58:43 +0000 (UTC)

Thank you Axel for your reply, I really appreciate it. Is there a chance you suggest me a guide book to learn the basic steps as my supervisor is also starting to learn and know about the MD field.

Thank you,


On Wednesday, June 21, 2017 12:04 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:

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



Thanks in advance.


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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.