Calculation of the solvent contribution to the potential of mean force between water molecules in fixed relative orientation in liquid water

Mihaly Mezei; Arieh Ben-Naim

doi:10.1063/1.458146

Calculation of the solvent contribution to the potential of mean force between water molecules in fixed relative orientation in liquid water

Mihaly Mezei^*
, Arieh Ben-Naim

^*Corresponding author for this work

Institute of Chemistry

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

40 Scopus citations

Abstract

The contribution of the solvent molecules to the potentials of mean force between two water molecules in selected fixed relative orientations was calculated as a function of the interoxygen distance using the probability ratio method with adaptive umbrella sampling in Monte Carlo computer simulations.

Original language	English
Pages (from-to)	1359-1361
Number of pages	3
Journal	The Journal of Chemical Physics
Volume	92
Issue number	2
DOIs	https://doi.org/10.1063/1.458146
State	Published - 1990

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title = "Calculation of the solvent contribution to the potential of mean force between water molecules in fixed relative orientation in liquid water",

abstract = "The contribution of the solvent molecules to the potentials of mean force between two water molecules in selected fixed relative orientations was calculated as a function of the interoxygen distance using the probability ratio method with adaptive umbrella sampling in Monte Carlo computer simulations.",

author = "Mihaly Mezei and Arieh Ben-Naim",

year = "1990",

doi = "10.1063/1.458146",

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JO - The Journal of Chemical Physics

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Calculation of the solvent contribution to the potential of mean force between water molecules in fixed relative orientation in liquid water

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