The classical procedure for the generation of initial conditions in MD simulations is the Maxwell-Boltzmann sampling (MBS). Starting nuclear coordinates are defined externally, for example, they may correspond to the equilibrium molecular structure. Initial velocities of nuclei are generated from the Maxwell-Boltzmann distribution, e.g. for the temperature T the velocity v α along a certain axis (α = x, y, z) of a nucleus with the mass m is distributed as