The anisotropic virial-biased sampling for Monte Carlo simulations in the isothermal—isobaric ensemble

P. Jedlovszky; M. Mezei

doi:10.1080/00268979909482962

The anisotropic virial-biased sampling for Monte Carlo simulations in the isothermal—isobaric ensemble

P. Jedlovszky
, M. Mezei

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

The original virial-biased sampling of Mezei (1983, Molec. Phys., 37, 1779) that changes the simulation cell's volume isotropically has been generalized to anisotropical changes. Calculations on liquid water and the aqueous solution of the dimethylphosphate—sodium ion pair demonstrate the computational gains of the virial-biased techniques. The additional gain obtainable by the anisotropic biasing is also demonstrated.

Original language	English
Pages (from-to)	293-296
Number of pages	4
Journal	Molecular Physics
Volume	96
Issue number	2
DOIs	https://doi.org/10.1080/00268979909482962
State	Published - Jan 1999
Externally published	Yes

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title = "The anisotropic virial-biased sampling for Monte Carlo simulations in the isothermal—isobaric ensemble",

abstract = "The original virial-biased sampling of Mezei (1983, Molec. Phys., 37, 1779) that changes the simulation cell's volume isotropically has been generalized to anisotropical changes. Calculations on liquid water and the aqueous solution of the dimethylphosphate—sodium ion pair demonstrate the computational gains of the virial-biased techniques. The additional gain obtainable by the anisotropic biasing is also demonstrated.",

author = "P. Jedlovszky and M. Mezei",

note = "Funding Information: P. J. is grateful to the Soros Foundation, Budapest, for its financial support.",

year = "1999",

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AU - Jedlovszky, P.

AU - Mezei, M.

N1 - Funding Information: P. J. is grateful to the Soros Foundation, Budapest, for its financial support.

PY - 1999/1

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N2 - The original virial-biased sampling of Mezei (1983, Molec. Phys., 37, 1779) that changes the simulation cell's volume isotropically has been generalized to anisotropical changes. Calculations on liquid water and the aqueous solution of the dimethylphosphate—sodium ion pair demonstrate the computational gains of the virial-biased techniques. The additional gain obtainable by the anisotropic biasing is also demonstrated.

AB - The original virial-biased sampling of Mezei (1983, Molec. Phys., 37, 1779) that changes the simulation cell's volume isotropically has been generalized to anisotropical changes. Calculations on liquid water and the aqueous solution of the dimethylphosphate—sodium ion pair demonstrate the computational gains of the virial-biased techniques. The additional gain obtainable by the anisotropic biasing is also demonstrated.

UR - https://www.scopus.com/pages/publications/0011557396

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DO - 10.1080/00268979909482962

M3 - Article

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VL - 96

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EP - 296

JO - Molecular Physics

JF - Molecular Physics

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ER -

The anisotropic virial-biased sampling for Monte Carlo simulations in the isothermal—isobaric ensemble

Abstract

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