As seen previously, the number of explored minima depends on the ability of the GA to reach different low-energy regions and varies with the fraction of elitism and the choice of fitness function. Running multiple GA instances starting from different initial structures is again more efficient than extending a single run whose variance decreases with the number of iterations (Fig. ). Elitism reduces in prin- Figure : Gramicidin: predictive performance of AMOEBA and GAFF in reproducing geometries and relative energies of LM at the B3LYP/6-31G(d,p) level. Backbone (bb) and heavy-atom (no-H) RMSDs are reported. Also indicated are the median and 75% quantile of absolute errors on energies. The 75% quantile outliers are marked in green with their respective RMSD.