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Re: [lammps-users] Question on: How to simulate a system that contains two different scales of force field by using lammps
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Re: [lammps-users] Question on: How to simulate a system that contains two different scales of force field by using lammps


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 7 Aug 2017 06:36:41 -0400



On Mon, Aug 7, 2017 at 2:25 AM, sunny <254958987@...1204...> wrote:


Dear All,
Thank you very much for your reply to the previous message. Now I have a new question. I want to simulate molecular diffusion properties in zeolites with lammps. In a reference, zeolites were used Hill-Sauer FF, which is a full atomic force field, but the absorbates (methane) was modeled as a spherical united atom with zero net charge. Only CH4-CH4 and CH4-framework interactions are defined using LJ potentials. I don't know how to write the .in file that contains two different scales of force field. Could you give me a simple example?

​there are no "two different scales of for​ce field" in this table. the CH4/Methane molecule is simply represented as a single atom, a common and quite accurate approximation. so you enter your methane molecules just as single atoms of the CH4 type and with mass 16. since you have two kinds of lennard jones interactions, you need to use pair style hybrid. 

axel.

 
Thank you very much.
The  potential parameters  are below.


        
I definitely need help on this from lammps users.
Guang Yang
Sinopec,China


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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.