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Re: [lammps-users] CG
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Re: [lammps-users] CG

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 11 Oct 2017 11:09:09 -0400

On Wed, Oct 11, 2017 at 10:56 AM, <> wrote:
 Dear all
My project is about simulation of gold by using coarse grains method so I need group my atomistic model that each of groups should contain 8 number of atoms 
I read manual but I couldn't find any command
I need your help 
Do you know is there any code that group my model which each group contain special number of atoms?

​this is not a LAMMPS question, but a question on how to do the science of your project.​ that you can only learn from studying relevant publications, interacting with people that have done this kind of work before, and learning the procedure. in my personal opinion, it is probably best that you *first* learn how to parameterize an all-atom model (which is far from trivial). there are different approaches to do coarse-graining, so before even looking into how to realize this, you'll have to research which of those approaches is the most applicable for your case.

the LAMMPS manual is totally insufficient for this purpose, as its intent is to explain the syntax of commands, not how to do research with them.


Thanks for your help

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.