Next, we compare our results with population estimates based on AFE calculations by Kaus et al. For ligand 2, our population es- timates are same as those obtained from AFE calculations (50:50), while for ligand 3, we get 63:37 population estimates compared to 45:55 obtained using AFE with ∼7% error bar. It is to be noted here that the AFE calculations were performed using a different force field (modified OPLS 2.1 for the ligands in the Kaus et al. study), which can give different answers.