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

Wouter K. den Otter, Willem J. Briels

Faculty of Science and Technology

Research output: Contribution to journal › Article › Academic › peer-review

166 Citations (Scopus)

5 Downloads (Pure)

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

@article{bdf3ba8d0a13488e9803b1e544e03f16,

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

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 M{\"u}lders 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.",

keywords = "METIS-106289, IR-59942",

author = "{den Otter}, {Wouter K.} and Briels, {Willem J.}",

year = "1998",

doi = "10.1063/1.477019",

language = "Undefined",

volume = "109",

pages = "4139--4146",

journal = "The Journal of chemical physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "11",

}

TY - JOUR

T1 - The calculation of free energy differences by constrained molecular-dynamics simulations

AU - den Otter, Wouter K.

AU - Briels, Willem J.

PY - 1998

Y1 - 1998

N2 - 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.

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.

KW - METIS-106289

KW - IR-59942

U2 - 10.1063/1.477019

DO - 10.1063/1.477019

M3 - Article

SN - 0021-9606

VL - 109

SP - 4139

EP - 4146

JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 11

ER -