showing the limitations of the force field. With these limitations in mind, the structure of singly deprotonated alkanedithiol SAMs was investigated regarding optimal occupations sites (top, bridge, and hollow site), surface coverage (gradually increasing the number of adsorbed ligands), and tilt angles. Occupation sites and surface coverages were compared by considering the mean energies of all trajectories (10000-100000 steps), excluding only an initial tempering phase of 5000 steps, which was required for the structure to equilibrate.