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Re: [lammps-users] how to introduce a repulsive term to Buckingham potential?
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Re: [lammps-users] how to introduce a repulsive term to Buckingham potential?


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 16 Jul 2018 12:27:45 -0400



On Mon, Jul 16, 2018 at 12:03 PM 河南师范大学王冬博 <417395440@...1204...> wrote:
Dear all,
         Recently, i am studying the silica system. Many articles refer to the BKS potential: U = Aexp(r/rho)-C/r**6, and some introduce a repulsive term to avoid the diverging at small interatomic distance, i think the potential like this: U = Aexp(r/rho)-(C/r**6)*(D/r**12). I want to konw which pair_style can describe this modified BKS potential?

​you have three options:
- write a custom pair style in C++ based on the existing buckingham potential
- use pair style table (please search the mailing list archives, suitable tables have been posted to the list multiple times)
- use pair style python to implement the interaction and then use pair_write to generate suitable tables (unless you don't care about performance).

axel.

         Looking forward you replying.
 
         Yours
         Sincerely
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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.