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Re: [lammps-users] I want to simulate a system containing C H N Zn , what kind of potential should I use?
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Re: [lammps-users] I want to simulate a system containing C H N Zn , what kind of potential should I use?


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sun, 12 Nov 2017 21:18:19 -0500



On Sun, Nov 12, 2017 at 2:19 AM, 曲终人散 <1552314043@...1204...> wrote:
dear lammps-user
I want to simulate a system containing C H N Zn , what kind of potential should I use?

parameters for ​models in ​classical MD simulations do not depend on elements alone (this applies when you are doing quantum mechanics), but rather have to be selected for specific compounds.
thus to find suitable potentials and parameters, you need to search the published literature for parameter sets that apply to the specific compound and thermodynamic state you have in mind.
 
  Or,can I use the cff95 potential in lammps? why can't I find the cff95 potential in lammps?

​LAMMPS provides functional forms, but only a selected number of potential files with parameters. the process is you look at the definition of the functional forms a force field requires, compare them with what LAMMPS provides and if all requirements are satisfied, you need to define an input (= data) file with the properly assigned atom types and provide the corresponding potential parameters. for some of these steps, you may use tools bundled with LAMMPS or external tools.

axel.​


 

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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.