There are a collection of states at each internal non-covalent or covalent protein-ligand interaction energy, the density of states in energy, N(𝐸 𝑖 ). It is numerically calculated as 𝑁(𝑍 𝑖 ), a function of docking scores, e.g., binned. The protein-ligand system is a canonical ensemble. The thermal population of states is then weighted with a Boltzmann factor, where 'i' is a bin of the distribution, with 𝑝 𝑚 in eqn 5. Given the peak widths and heights in the distribution it is clear that the conformational binding modes of the ligand will have different values. These are calculable in this docking protocol.