Hypervolume Monte Carlo method at constant pressure Original Research Article

The Hypervolume Monte Carlo (HVMC) method recently proposed by Fernandes and Ramalho (Comput. Phys. Commun. 90 (1995) 73) to perform microcanonical simulations, sampling the configurational and momenta spaces, has been extended to the isoenthalpic-isobaric ensemble. Thermal and structural properties as well as the speed distribution functions of the Lennard-Jones system, obtained from Andersenʹs isoenthalpic-isobaric molecular dynamics method, are compared with the results from the proposed HVMC method at constant pressure. The agreement is excellent. The statistical-mechanical roots of the isoenthalpic-isobaric HVMC method are also presented.