[lammps-users] ZnO

Dear Steve

Is there any empirical potential for ZnO, e.g. tersoff or reaxff?


Don’t know. You probably have to search in the literature. The
new COMB potential in LAMMPS does Zn, but I don’t know
about ZnO (it does other oxides). You might send an
email to Ray, the author - see the top of the pair_comb.cpp file.