[lammps-users] Adding Metal Potential File ?

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1

Hi everybody,

I need some help to understand how the EAM potentials are implemented in LAMMPS.
I am a newbie with both subjects (A week ago I did not even know what LAMMPS was.....), so that my question may appear silly.
LAMMPS already includes some potentials mainly for the fcc metals. When reading the litterature, I realize that others metals can be modeled (bcc metals for insteance) but with modified EAM like the second nearest neighbors MEAM or other potential like the glue one by Ercolessi.
I would like to know if its possible to generate numerical tables in the format required by LAMMPS from the articles where the modified EAM are presented and use these new potential files to run simulations.
I thank you ahead for your answers.

2

Modified EAM (or MEAM) is not simply a modified table of values. It’s
a different formulation, so no you can’t run MEAM files thru the EAM
potential in LAMMPS. Greg Wagner at Sandia ( gjwagne@…3…)
implemented MEAM in Fortran in one of our earlier parallel MD codes,
so you could email him for that version.

It would be nice if someone implemented MEAM into the current
LAMMPS …

Steve