Convergence was automatically assessed by the AutoStop criterion based on the standard deviation of the energy evaluations. Default settings for AutoStop of a 5 generation test rate and an energy standard deviation of 0.15 kcal/mol were used. These settings were used for all complexes, except for the extended runs to address convergence issues, and in the peptide case studies, where the search heuristics and AutoStop criteria were turned off and the docking run was performed with 100M evaluations. The best score pose for each docking was selected as the final pose for the analysis.