LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] change potential parameter by code
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

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


From: Steve Plimpton <sjplimp@...24...>
Date: Fri, 14 Jul 2017 07:59:33 -0600

Once you've figured those details out, see the fix adapt command.
For other pair styles it can adjust params as a function of time
during a simulation.  In general you can add hooks to
pair styles that are not yet supported, to drive them via fix adapt.

Steve

On Fri, Jul 14, 2017 at 7:54 AM, Axel Kohlmeyer <akohlmey@...24...> wrote:
On Fri, Jul 14, 2017 at 9:15 AM, 兔八哥 <2711344485@...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.

axel.

>
> Thank you!
> Jinping
>
> ------------------------------------------------------------------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> lammps-users mailing list
> lammps-users@...12...396...sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/lammps-users
>



--
Dr. Axel Kohlmeyer  akohlmey@...43...4...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@...6297....sourceforge.net
https://lists.sourceforge.net/lists/listinfo/lammps-users