Virtual bond algorithm parameters used to define and control the relative orientation of the monomers for the three dimers conformations studied in this work.

Angle values are given in degrees. A, B, C refer to the atom index of monomer one, and a, b, c refer to the atom index of monomer two. These sets of atoms define the anchor VBA angles used as bias potentials during the PMF calculations, with force constants kd, kθ and kφ (as in Ref [59]).