Expanded ensemble method

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The expanded ensemble method is a simulation technique for computing the Helmholtz energy function.

References

  1. A. P. Lyubartsev, A. A. Martsinovski, S. V. Shevkunov, and P. N. Vorontsov-Velyaminov "New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles", Journal of Chemical Physics 96 pp. 1776- (1992)
  2. A. P. Lyubartsev, A. A. Martsinovskii, P. N. Vorontsov-Velyaminov, and T. V. Kuznetsova. "A new approach to the Monte Carlo Calculations of free energy with the use of expanded ensembles", Russian Journal of Physical Chemistry 67 pp. 230-235 (1993)
  3. Alexander P. Lyubartsev, Aatto Laaksonen, and Pavel N. Vorontsov-Velyaminov "Free energy calculations for Lennard-Jones systems and water using the expanded ensemble method A Monte Carlo and molecular dynamics simulation study", Molecular Physics 82 pp. 455-471 (1994)
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