[lammps-users] ReaxFF training set

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1

Dear Lammps users,

i want to use Lammps with implemented ReaxFF to perform a molecular
dynamic simulation of
some reaction.
Is it possible to optimize the ReaxFF parameter with a training set from
some DFT calculation, with the current implementation of the ReaxFF?

Thanks Oliver

2

The values in the potential file that are read in
when running ReaxFF in LAMMPS are inputs.
You can change or set them to whatever you want
(presuming you know what you are doing), but
that is not a LAMMPS operation.

Steve