The SMIRNOFF99Frosst and GAFF v1.7 force fields assign identical σ and ε parameters to the atoms of αCD. Note, that hydroxyl hydrogens are assigned σ = 0 Å and ε = 0 kcal/mol in both GAFF v1.7 and SMIRNOFF99Frosst v1.0.5, but later versions of SMIRNOFF99Frosst, produced after the calculations in the current manuscript, adopt small σ and ε values based on a similiar atom type in parm@Frosst . The GAFF v2.1 parameters differ in assigning shallower wells for oxygens and larger σ values for the hydroxyl hydrogens (Figure ). Values that differ by more than 10% are labeled in red. Atom names refer to Figure .