A soft-core Gay-Berne model for the simulation of liquid crystals by Hamiltonian replica exchange.

@article{Berardi2009ASG,
  title={A soft-core Gay-Berne model for the simulation of liquid crystals by Hamiltonian replica exchange.},
  author={Roberto Berardi and Claudio Zannoni and Juho S. Lintuvuori and Mark R. Wilson},
  journal={The Journal of chemical physics},
  year={2009},
  volume={131 17},
  pages={
          174107
        }
}
The Gay-Berne (GB) potential has proved highly successful in the simulation of liquid crystal phases, although it is fairly demanding in terms of resources for simulations of large (e.g., N>10(5)) systems, as increasingly required in applications. Here, we introduce a soft-core GB model, which exhibits both liquid crystal phase behavior and rapid equilibration. We show that the Hamiltonian replica exchange method, coupled with the newly introduced soft-core GB model, can effectively speed up… 
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