We attempted to use MolDarting to sample between binding sites. However, in all the cases with the ligands we studied, the acceptance rate for the moves was 0, thus no moves were accepted. Here, the initial binding modes of toluene between 0 and π radians are well sampled (in the first 400 iterations), since these are covered by the rotational regions from MolDarting. However if the simulation leaves that region, then a MolDarting move cannot take place, and thus the simulation becomes just a normal MD simulation. In this particular simulation, around the 400th iteration toluene flips to the symmetric equivalent binding mode, which is not covered by the rotational regions, greatly reducing sampling.