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A cluster algorithm for Monte Carlo simulation at constant pressure
2009
Journal of Chemical Physics
We propose an efficient algorithm to sample the volume in Monte Carlo simulations in the isobaric-isothermal ensemble. The method is designed to be applied in the simulation of hardcore models at high density. The algorithm is based in the generation of clusters of particles. At the volume change step, the distances between pairs of particles belonging to the same cluster do not change. This is done by rescaling the positions of the center of mass of each cluster instead of the position of each
doi:10.1063/1.3133328
pmid:19449907
fatcat:myboiqi5vngitjwve4gncnans4