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

Wouter K. den Otter; Willem J. Briels

doi:10.1063/1.477019

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

Faculty of Science and Technology

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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 language	Undefined
Pages (from-to)	4139-4146
Number of pages	8
Journal	The Journal of chemical physics
Volume	109
Issue number	11
DOIs	https://doi.org/10.1063/1.477019
Publication status	Published - 1998

Keywords

METIS-106289
IR-59942

Access to Document

10.1063/1.477019

Cite this

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title = "The calculation of free energy differences by constrained molecular-dynamics simulations",

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AU - Briels, Willem J.

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AB - 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.

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KW - IR-59942

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DO - 10.1063/1.477019

M3 - Article

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VL - 109

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JO - The Journal of chemical physics

JF - The Journal of chemical physics

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