Configurational density of states from molecular dynamics simulations

The multiple histogram method has been adapted to treat distributions of potential energies taken from classical molecular dynamics simulations carried out at different total energies. For clusters with a Lennard-Jones pairwise interaction, it is compared to the results of the original method, which was developed for constant temperature Monte Carlo simulations. The same caloric curves are found in both cases. Since the Monte Carlo algorithm is always cheaper, this makes it a method of choice for studying clusters at thermodynamic equilibrium.