We perform GCNCMC/MD simulations with T4L99A and toluene using the B value which gives a 50% bound occupancy (determined from titrating the B value) as this maximizes the number of insertion/deletion moves that are accepted, maximizing binding and unbinding events. The GCMC sphere was centered on the binding site at the midpoint between the CA atoms of Leu85 and Ala100 with a radius of 8 Å. The Adams value, B, was taken to be -7.34 as determined from the titration curves to give 50% ligand occupancy. The dihedral angle between the CA of Arg119 and three toluene atoms was measured at each frame and binned onto a histogram. Dihedral angles between -π to -1.5 and 0 to 1.5 were assigned to binding modes the crystal poses A1 and A2 respectively. The secondary poses, B1/B2 were assigned to angles between -1.5 to 0 and 1.5 to π.