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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,

Regards
Meral


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