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

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

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“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 languageEnglish
Pages (from-to)370-376
JournalChemical physics letters
Issue number4
Publication statusPublished - 1989

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