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

被引：146

作者：

den Otter, WK ^{[1
]}

Briels, WJ ^{[1
]}

机构：

[1] Univ Twente, Chem Phys Lab, NL-7500 AE Enschede, Netherlands

来源：

JOURNAL OF CHEMICAL PHYSICS | 1998年 / 109卷 / 11期

关键词：

D O I：

10.1063/1.477019

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 Mulders 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. (C) 1998 American Institute of Physics.

引用

页码：4139 / 4146

页数：8

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