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Re: [lammps-users] Melting two standard molecules together
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Re: [lammps-users] Melting two standard molecules together


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 29 Jul 2017 08:36:00 -0400



On Sat, Jul 29, 2017 at 5:58 AM, NEETHISH M M <neethishpu.res@...7025...> wrote:
First of all sorry if my question is too simple.I would like to create a melt of combination of two molecules, let us say SiO2 and ZnO. How can I do this with LAMMPS? How will I create the initial structure. Is there any reference available to start such a job? I am struggling hard to start with LAMMPS. Thanks in advance.

​three comments:

a) neither SiO2 now ZnO are "molecules". as any local chemist. thus it is not at all clear what you mean by "melt of combination to molecules".
b) what you are asking about is 1) too vague to give specific advice and 2) not really a question about LAMMPS, but about ​how to plan and set up a simulation and thus considered off-topic for this mailing list. you should discuss that with your adviser/superviser. 
c) if you are struggling to get started with LAMMPS on this kind of project, start with something simpler, e.g. reproduce simpler simulation examples from text books or (review) papers. it is never a good idea to start with a new topic and a new tool at the same time.

axel.

 

--
Neethish
Research Scholar
Department of Physics
Pondicherry University

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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.