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Re: [lammps-users] change potential parameter by code
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Re: [lammps-users] change potential parameter by code

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 14 Jul 2017 09:54:36 -0400

On Fri, Jul 14, 2017 at 9:15 AM, 兔八哥 <2711344485@...33....1204...> wrote:
> Hi,
> I want to do thermal dynamic integration with lammps. I build lammps as a
> library for my own code.
> I need to change the parameter "bigA" in the tersoff potential as a function
> of lamda. How can I get access to this parameter?

this is tricky and probably not such a good idea, since bigA is stored
in a per-element array.
it would be more straightforward to introduce a by-type-pair array
with a scaling factor defaulting to 1.0 (scale), similar to what is
done in, e.g. pair style coul/cut and then provide access to this
property via the Pair::extract() method.
after all, changing bigA will only scale the pair-wise (repulsive)
contribution, while a scale factor could be systematically applied to
specific pairs of types.


> Thank you!
> Jinping
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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.