Molecular simulations in the multibaric-multithermal ensembles Original Research Article

We present new generalized-ensemble molecular dynamics and Monte Carlo simulation methods, which we refer to as the multibaric-multithermal algorithms. The multibaric-multithermal simulations perform random walks widely both in the potential-energy space and in the volume space. Thus, these algorithms allow the simulations to escape from any local-minimum-energy state. In order to test the effectiveness of these algorithms, we investigate the liquid–gas phase transition of a Lennard–Jones 12–6 potential system by the multibaric-multithermal Monte Carlo simulation.