Additional information for pair style nb3b/screened example. This input uses the BMP potential (Bertani, M., Menziani, M. C., & Pedone, A. (2021). Improved empirical force field for multicomponent oxide glasses and crystals. Physical Review Materials, 5(4), 045602). The interatomic potential is obtained by mixing coulombic interactions with other two-body functions (modified Morse and Buckingham), with a three-body interaction (screened harmonic function). The modified Morse is introduce with Tables and it is combined with Buckingham and coul/dsf to complete the two-body force field. The three-body interaction is computed with pair style nb3b/screened only for P-O-P angle. With the pair_coeff command the atom types involved in the three-body potential are specified: pair_coeff * * nb3b/screened PSiO.nb3b.screened P NULL O And they appear in the same order as in the data file: type 1: P; type 2: Na, not involved in the three body so indicated as NULL; type 3: O. In the potential file PSiO.nb3b.screened there are the parameters of all permutations of the required atom types. In the example, also parameters for Si permutations appear but they are not employed in the current case. # i j k K theta0 rho cutoff O P P 32.5 109.47 1.0 3.3 O P Si 60.0 109.47 1.0 0.000 O P O 0.000 0.000 1.0 0.000 O Si P 60.0 109.47 1.0 0.000 O Si Si 12.5 109.47 1.0 3.3 (...) The rho value must be always higher than 0.0. Cutoff and rho are extracted only from symmetric interactions (e.g. O P P, O Si Si), because of that you do not need to specify those values for the asymmetric interactions (e.g. O P Si and O Si P).