When considering the minimum RMSDs from docking, we see that docking can generate poses which are only close (within 4Å ) to the crystallographic structure for molecules 4XH, 8NY, KJU, ONR, and TGX (Table ). None of the poses generated from docking were within our success cutoff of 2Å to the crystal structure. This suggests that docking may be good for generating simulation starting configurations as the simulations would start off fairly close to the crystallographic structure.