In addition, to better describe noncovalent interactions, van der Waals (vdW) interaction terms, described with the Lennard-Jones potential, are added between atoms of different monomers (3456 pairwise potentials in total, for the QM part). The atomic vdW parameters were taken from the OPLS-AA force field. The parameters for atom pairs were calculated taking a geometric mean of the atomic parameters. The used atomic parameters are σ C = 3.55 Å, σ H = 2.42 Å, σ N = 3.25 Å, ϵ C = 0.07 kcal/mol, ϵ H = 0.03 kcal/mol, ϵ N = 0.17 kcal/mol. The MM part of the SAM models interacts with the QM part by the same vdW interaction. Moreover, the MM molecules were kept fixed during molecular dynamics (MD) simulations. In addition, for the QM part (for all models), the C and H atoms in para-position on one end (two atoms per monomer) were kept fixed, imitating mounting to a surface.