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Re: [lammps-users] How to implement a new method for determining MEPs?
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Re: [lammps-users] How to implement a new method for determining MEPs?


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 30 Jun 2017 11:03:54 -0400

On Fri, Jun 30, 2017 at 6:25 AM, Alfonso Gijón <alfonso.gijon@...6954.....> wrote:
> Hi all, I would like to implement a new method for determining MEPs (Minimum
> Energy Paths) in LAMMPS.
>
> The new method, as well as the NEB (Nudged Elastic Band) one, is based on
> using several replicas of the system. For finding the MEP, the NEB method
> (neb.cpp) computes appropiate forces of each atom (in fix_neb.cpp) and then
> perform a dumped dynamics. In the new method, instead of a dumped dynamics,
> I have to make a Fourier transform of the force of each atom over the
> different replicas.
>
> Any idea about how can I start with this?

your question is rather vague. can you be a bit more specific about
what kind of advice you are looking for?

axel.

>
> Thanks in advance,
>
> Alfonso
>
>
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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.