Here, we used the same T4 lysozyme and toluene system and parameters for NCMC from our previous work. The only difference in our simulation protocol was that now a MolDarting move was performed instead a random center of mass rotation. For the MolDarting move, a rotational dart of 40 degrees was defined, using two poses of the non-symmetrically equivalent binding poses as a reference. A Boresch restraint with a force constant of 3kcal/(mol * angstrom 2 ) for the radial component and 3kcal/(mol * rad 2 ) for the angular and dihedral components was used with the first three internal coordinate atoms of toluene as chosen by ChemCoords (being the C6, C4, and C5 atoms respectively of the toluene molecule) and the CA atoms of PRO85, ALA98, and LEU117 using the Yank's BoreschRestraint class to implement the restraints with the provided atoms from the receptor as the restrained_receptor_atoms and the ligand atoms as the restrained_ligand_atoms arguments for the class.