Revisiting the Exact Relation between Potential of Mean Force and Free-Energy Profile

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    Abstract

    Constraints are convenient in the calculation of free energy profiles via molecular dynamics simulations, but they subtly alter the phase space distribution. In a recent letter of a related title in this journal, Wong and York [J. Chem. Theory Comput. 2012, 8, 3998–4003] suggest replacing Fixman’s mass-metric correction with its inverse and adding a Jacobian contribution to the potential of mean constraint force. This letter refutes both suggestions, discusses the underlying interpretation problems, and provides supporting numerical simulations.
    Original languageUndefined
    Pages (from-to)3861-3865
    Number of pages5
    JournalJournal of chemical theory and computation
    Volume9
    Issue number9
    DOIs
    Publication statusPublished - 2013

    Keywords

    • IR-90013
    • METIS-298376

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