Generalized-ensemble algorithms: enhanced sampling techniques for Monte Carlo and molecular dynamics simulations.

@article{Okamoto2004GeneralizedensembleAE,
  title={Generalized-ensemble algorithms: enhanced sampling techniques for Monte Carlo and molecular dynamics simulations.},
  author={Yuko Okamoto},
  journal={Journal of molecular graphics & modelling},
  year={2004},
  volume={22 5},
  pages={
          425-39
        }
}
In complex systems with many degrees of freedom such as spin glass and biomolecular systems, conventional simulations in canonical ensemble suffer from the quasi-ergodicity problem. A simulation in generalized ensemble performs a random walk in potential energy space and overcomes this difficulty. From only one simulation run, one can obtain canonical ensemble averages of physical quantities as functions of temperature by the single-histogram and/or multiple-histogram reweighting techniques. In… CONTINUE READING

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