Excess free energy of different water models computed by monte carlo methods

Mihaly Mezei

doi:10.1080/00268978200100992

Excess free energy of different water models computed by monte carlo methods

Mihaly Mezei

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

48 Scopus citations

Abstract

The excess free energy and entropy of three water models (ST2, MCY and SPC) are determined using Monte Carlo thermodynamic integration, with soft spheres as a reference system. The method used is compared with two other methods, the umbrella sampling and the overlap ratio methods. A simple self check for the umbrella sampling method is proposed.

Original language	English
Pages (from-to)	1307-1315
Number of pages	9
Journal	Molecular Physics
Volume	47
Issue number	6
DOIs	https://doi.org/10.1080/00268978200100992
State	Published - Dec 1982
Externally published	Yes

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title = "Excess free energy of different water models computed by monte carlo methods",

abstract = "The excess free energy and entropy of three water models (ST2, MCY and SPC) are determined using Monte Carlo thermodynamic integration, with soft spheres as a reference system. The method used is compared with two other methods, the umbrella sampling and the overlap ratio methods. A simple self check for the umbrella sampling method is proposed.",

author = "Mihaly Mezei",

note = "Funding Information: This research was supported by NIH Grant No. 5-R01-GM-24914 and a CUNY Faculty Research Award. Fruitful discussions with Professor D. L. Beveridge are greatly acknowledged.",

year = "1982",

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N2 - The excess free energy and entropy of three water models (ST2, MCY and SPC) are determined using Monte Carlo thermodynamic integration, with soft spheres as a reference system. The method used is compared with two other methods, the umbrella sampling and the overlap ratio methods. A simple self check for the umbrella sampling method is proposed.

AB - The excess free energy and entropy of three water models (ST2, MCY and SPC) are determined using Monte Carlo thermodynamic integration, with soft spheres as a reference system. The method used is compared with two other methods, the umbrella sampling and the overlap ratio methods. A simple self check for the umbrella sampling method is proposed.

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JO - Molecular Physics

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Excess free energy of different water models computed by monte carlo methods

Abstract

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