The calculation of free energy differences by constrained molecular-dynamics simulations

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Abstract

In this paper we set out to derive a relation between the constraint force and the derivative of the free energy for a system in which only the reaction coordinate is constrained. Our result differs from the expression by Mülders et al. [J. Chem. Phys. 104, 4869 (1996)] because we take into account the effect of the constraint on the sampled phase-space distribution. The method is illustrated with two prototypical numerical examples.
Original languageUndefined
Pages (from-to)4139-4146
Number of pages8
JournalJournal of chemical physics
Volume109
Issue number11
DOIs
Publication statusPublished - 1998

Keywords

  • METIS-106289
  • IR-59942

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