The study of the self-aggregation of CPPs on the HC configuration was performed with an increasing number of molecules N 2 (N = 2-7) in the simulation box. The molecules were disposed on the surface with their center of mass lying on a perfect 2D lattice and with dimensions a/N and b/N, where a and b are the sides of the simulation box. Then, a MD simulation at 200 K was carried out for 10 ns. The diffusion of molecules over the surface is required to observe spontaneous aggregation, which for our system becomes significant only at temperatures above 150-200 K.