In Figure we finally show the PMF along the dihedral angles T 1 and T 2 obtained using the two HREM protocols in the simulation of compound 2. The two PMFs are quite similar especially for the T 1 torsion involving the naphtyl side walls connected by amide moieties (see Figure ). For the T 2 torsion, there are non-negligible discrepancies with the two minima differing by 1 kcal/mol in the case of the HREM with the adaptive scheme of Eq. 4 and 1.5 kcal/mol for the standard HREM simulation.