However, populations at extreme values would cause concern and a correlation between the experimental and simulated values is favorable. Figure shows that no dipeptides have populations consisting of just one type of rotamer and there are no extremely high values (as was observed for OPLS-AA and OPLS-AA/L 1 ). The rotamer M populations are occasionally slightly lower than expected. However, given the issues previously mentioned with the experimental data used, further changes were not made to adjust the outliers.