Potential of mean force by thermodynamic integration: molecular-dynamics simulation of decomplexation

J. van Eerden; W.J. Briels; S. Harkema; D. Feil

doi:10.1016/0009-2614(89)85222-4

Potential of mean force by thermodynamic integration: molecular-dynamics simulation of decomplexation

J. van Eerden, W.J. Briels, S. Harkema, D. Feil

Faculty of Science and Technology

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Abstract

“Umbrella sampling” has been incorporated in the thermodynamic integration method to obtain a potential of mean force by slow growth molecular-dynamics simulations. The method was tested for liquid argon, for which good agreement was obtained with a standard potential of mean force, as derived from the radial pair-correlation function. For a sodium chloride ion-pair in aqueous solution the calculations showed resonable agreement with a literature result. The method was also applied to the decomplexation of 18-crown-6 and a potassium cation in aqueous solution.

Original language	English
Pages (from-to)	370-376
Journal	Chemical physics letters
Volume	164
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(89)85222-4
Publication status	Published - 1989

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title = "Potential of mean force by thermodynamic integration: molecular-dynamics simulation of decomplexation",

abstract = "“Umbrella sampling” has been incorporated in the thermodynamic integration method to obtain a potential of mean force by slow growth molecular-dynamics simulations. The method was tested for liquid argon, for which good agreement was obtained with a standard potential of mean force, as derived from the radial pair-correlation function. For a sodium chloride ion-pair in aqueous solution the calculations showed resonable agreement with a literature result. The method was also applied to the decomplexation of 18-crown-6 and a potassium cation in aqueous solution.",

author = "{van Eerden}, J. and W.J. Briels and S. Harkema and D. Feil",

year = "1989",

doi = "10.1016/0009-2614(89)85222-4",

language = "English",

volume = "164",

pages = "370--376",

journal = "Chemical physics letters",

issn = "0009-2614",

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TY - JOUR

T1 - Potential of mean force by thermodynamic integration

T2 - molecular-dynamics simulation of decomplexation

AU - van Eerden, J.

AU - Briels, W.J.

AU - Harkema, S.

AU - Feil, D.

PY - 1989

Y1 - 1989

N2 - “Umbrella sampling” has been incorporated in the thermodynamic integration method to obtain a potential of mean force by slow growth molecular-dynamics simulations. The method was tested for liquid argon, for which good agreement was obtained with a standard potential of mean force, as derived from the radial pair-correlation function. For a sodium chloride ion-pair in aqueous solution the calculations showed resonable agreement with a literature result. The method was also applied to the decomplexation of 18-crown-6 and a potassium cation in aqueous solution.

AB - “Umbrella sampling” has been incorporated in the thermodynamic integration method to obtain a potential of mean force by slow growth molecular-dynamics simulations. The method was tested for liquid argon, for which good agreement was obtained with a standard potential of mean force, as derived from the radial pair-correlation function. For a sodium chloride ion-pair in aqueous solution the calculations showed resonable agreement with a literature result. The method was also applied to the decomplexation of 18-crown-6 and a potassium cation in aqueous solution.

U2 - 10.1016/0009-2614(89)85222-4

DO - 10.1016/0009-2614(89)85222-4

M3 - Article

SN - 0009-2614

VL - 164

SP - 370

EP - 376

JO - Chemical physics letters

JF - Chemical physics letters

IS - 4

ER -

Potential of mean force by thermodynamic integration: molecular-dynamics simulation of decomplexation

Abstract

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