How to use a new developed Embedded Atom Method Force Field in Lammps

LAMMPS LAMMPS General Discussion
1

Hi Everyone,

I want to use a kind of EAM force field to simulate Au nanoparticles in vacuum. The EAM force filed is developed from this paper: https://doi.org/10.1021/jp4061686

But this paper only gives many parameters in its supplementary materials instead of a direct EAM potential file. I have searched two websites of EAM force fields( * Interatomic Potentials Repository and * https://openkim.org) and cannot find the one I needed.

May I ask if anyone could help me solve this problem? Any suggestion is appreciated.

Thanks.
Kevin

2

You can create the EAM potential file from the parameters by writing a small program that generates the tables from the functions and parameters in the paper. Examples are in the LAMMPS source code: https://github.com/lammps/lammps/tree/develop/tools/eam_database
https://github.com/lammps/lammps/tree/develop/tools/eam_generate

3

Thanks so much!