[lammps-users] Metal oxides, Streitz and Mintmire EAM scheme


I want to simulate oxidized Fe. I need to treat dynamic charge transfer as atoms move and their local environments change. I can't just assign fixed charges in my data file, I need a Streitz & Mintmire-like scheme. I don't see this packaged in LAMMPS on the features page, but I was wondering if there were other ways to do this in LAMMPS that I have not realized.


Nicholas J. Lee

LAMMPS doesn't do dynamic charge re-equilibration. Yet.
Some folks are working on the ReaxFF which does include
that effect.