On fluid-solid direct coexistence simulations: the pseudo-hard sphere model.

  title={On fluid-solid direct coexistence simulations: the pseudo-hard sphere model.},
  author={Jorge R. Espinosa and Eduardo Sanz and Chantal Valeriani and Carlos Vega},
  journal={The Journal of chemical physics},
  volume={139 14},
We investigate methodological issues concerning the direct coexistence method, an increasingly popular approach to evaluate the solid-fluid coexistence by means of computer simulations. The first issue is the impact of the simulation ensemble on the results. We compare the NpT ensemble (easy to use but approximate) with the NpzT ensemble (rigorous but more difficult to handle). Our work shows that both ensembles yield similar results for large systems (>5000 particles). Another issue, which is… 

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