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Re: [lammps-users] Using multiple instances of Reax/c in Hybrid pair style
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Re: [lammps-users] Using multiple instances of Reax/c in Hybrid pair style


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 18 May 2018 11:35:00 -0400



On Fri, May 18, 2018 at 10:25 AM, Steve Plimpton <sjplimp@...24...> wrote:
Most pair styles can be used multiple times in a single pair hybrid command.
The syntax is different than what you listed - see the doc page.
However, I don't believe reax/c allows it, b/c the code wasn't written
to allow it.

​for certain, it cannot work with overlapping atom types.​

​axel.​



It also does not likely make physical sense for the ReaxFF potetential.

Steve


On Wed, May 16, 2018 at 11:38 AM, Rajesh <creativeidleminds@...24...> wrote:
Dear users
Can I use reax/c multiple times in hybrid pair style with two different parameters files? like
pair_style hybrid  reax/c reax/c
pair_coeff * * reax/c ffield.reax.BN1 B  N
pair_coeff * * reax/c ffield.reax.BN2 H C N


Thank you.

Regards
Raj


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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.