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


From: Alfonso Gijón <alfonso.gijon@...5638...>
Date: Fri, 30 Jun 2017 12:25:24 +0200

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?

Thanks in advance,

Alfonso