Expanded ensemble method
The expanded ensemble method is a simulation technique for computing the Helmholtz energy function.
References[edit]
- 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)
- 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)
- 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)