Fig. 1: Summary of LJ typing models investigated in this study.
From: Data-driven analysis of the number of Lennard–Jones types needed in a force field
Each group of elements represents one LJ model for which ε and r1/2 parameters were trained and evaluated. Arrows indicate a “more general → more specific” relationship between two typing models. Model Set 1 starts from the simplest model with only one LJ type per element and increases complexity one element at a time. Model Set 2 is similar but always distinguishes between polar and apolar hydrogens. The final model is a reoptimized version of SmirFF.7.
