Revisiting the Exact Relation between Potential of Mean Force and Free-Energy Profile
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Journal of Chemical Theory and Computation 9 (9): 3861-3865 (September 2013)

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.
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