Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
Тип публикации: Journal Article
Дата публикации: 1977-02-01
scimago Q1
wos Q1
БС1
SJR: 1.685
CiteScore: 7.9
Impact factor: 3.8
ISSN: 00219991, 10902716
Computer Science Applications
Physics and Astronomy (miscellaneous)
Computational Mathematics
Applied Mathematics
Numerical Analysis
Modeling and Simulation
Краткое описание
The free energy difference between a model system and some reference system can easily be written as an ensemble average, but the conventional Monte Carlo methods of obtaining such averages are inadequate for the free-energy case. That is because the Boltzmann-weighted sampling distribution ordinarily used is extremely inefficient for the purpose. This paper describes the use of arbitrary sampling distributions chosen to facilitate such estimates. The methods have been tested successfully on the Lennard-Jones system over a wide range of temperature and density, including the gas-liquid coexistence region, and are found to be extremely powerful and economical.
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Torrie G. M., Valleau J. P. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling // Journal of Computational Physics. 1977. Vol. 23. No. 2. pp. 187-199.
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Torrie G. M., Valleau J. P. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling // Journal of Computational Physics. 1977. Vol. 23. No. 2. pp. 187-199.
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TY - JOUR
DO - 10.1016/0021-9991(77)90121-8
UR - https://doi.org/10.1016/0021-9991(77)90121-8
TI - Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
T2 - Journal of Computational Physics
AU - Torrie, G. M.
AU - Valleau, J. P.
PY - 1977
DA - 1977/02/01
PB - Elsevier
SP - 187-199
IS - 2
VL - 23
SN - 0021-9991
SN - 1090-2716
ER -
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@article{1977_Torrie,
author = {G. M. Torrie and J. P. Valleau},
title = {Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling},
journal = {Journal of Computational Physics},
year = {1977},
volume = {23},
publisher = {Elsevier},
month = {feb},
url = {https://doi.org/10.1016/0021-9991(77)90121-8},
number = {2},
pages = {187--199},
doi = {10.1016/0021-9991(77)90121-8}
}
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MLA
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Torrie, G. M., and J. P. Valleau. “Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling.” Journal of Computational Physics, vol. 23, no. 2, Feb. 1977, pp. 187-199. https://doi.org/10.1016/0021-9991(77)90121-8.