Molecular dynamics simulations in the multibaric–multithermal ensemble

Abstract

We propose a new generalized-ensemble molecular dynamics simulation algorithm, which we refer to as the multibaric–multithermal molecular dynamics. This is the molecular dynamics version of the recently proposed multibaric–multithermal Monte Carlo method. The multibaric–multithermal simulations perform random walks widely both in the potential-energy space and in the volume space. From only one simulation run, therefore, one can calculate isobaric–isothermal-ensemble averages in wide ranges of temperature and pressure. We test the effectiveness of this algorithm by applying it to a Lennard-Jones 12-6 potential system.