From a unbiased 200 ns MD simulation for the TEETOA-G1 system, TEETOAs ethyl groups were observed to be mostly in the inward orientation. However, based on the size of the guest we believed this was likely not correct and the ethyl groups should be in the outward orientation. To test the sensitivity of the orientation of TEETOAs ethyl groups on the predicted affinity, two separate simulations were run for this system. In the first case, the TEETOA ethyl groups were restrained toward the cavity, called "inward", using additional dihedral restraints as "jack" host-restraints. The force constant used was 100 kcal/mol/radians 2 and the dihedral angle was restrained at 100 • . In a second case, the TEETOA ethyl groups were restrained away from the cavity, called "outward", using the same force constant but the dihedral angle restrained at -100 • .