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Re: [lammps-users] How to find Si-N potetial?
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Re: [lammps-users] How to find Si-N potetial?


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 28 Nov 2017 08:30:10 -0500



On Tue, Nov 28, 2017 at 7:23 AM, 隋晓晓 <1129261269@...1204...> wrote:
Dear,
I'm an user of lammps.Iwant to do some simulation about Si3N4, but I didn't find the potential between Si and N in the lammps offical website.If you have or know how to get it, please help me.

​classical MD potentials don't work based on elements (that is quantum mechanics), but on atom types. thus you need to find a potential that is specifically applicable to your compound or class of compounds. also, most potentials are only transferable to a limited range of thermodynamic states​.

the LAMMPS distribution only provides the software to run all kinds of different types of potentials, and bundles only a select, small number of parameters for running some of the examples (for others force field specific tools (e.g. CHARMM, Amber) are required and their output then converted to a LAMMPS data file.

at any rate the canonical source for potential parameters is the published literature. search for papers that have done simulations of your material of interest (or something sufficiently similar) and at the thermodynamic state you are interested in, and then look up what potential type and parameter sets were used, and finally compare the potential type to what is available in LAMMPS to find out what your input has to be.

axel.

 
Thank you very much!

Sincerely,
Sui.

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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.