使用正向通量采样计算平衡和非平衡系统中的稳态分布。

Computing stationary distributions in equilibrium and nonequilibrium systems with forward flux sampling.

作者信息

Valeriani Chantal, Allen Rosalind J, Morelli Marco J, Frenkel Daan, Rein ten Wolde Pieter

机构信息

FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands.

出版信息

J Chem Phys. 2007 Sep 21;127(11):114109. doi: 10.1063/1.2767625.

DOI:10.1063/1.2767625

PMID:17887830

Abstract

We present a method for computing stationary distributions for activated processes in equilibrium and nonequilibrium systems using forward flux sampling. In this method, the stationary distributions are obtained directly from the rate constant calculations for the forward and backward reactions; there is no need to perform separate calculations for the stationary distribution and the rate constant. We apply the method to the nonequilibrium rare event problem proposed by Maier and Stein, to nucleation in a 2-dimensional Ising system, and to the flipping of a genetic switch.

摘要

我们提出了一种使用正向通量采样来计算平衡和非平衡系统中活化过程的稳态分布的方法。在这种方法中，稳态分布直接从正向和反向反应的速率常数计算中获得；无需对稳态分布和速率常数进行单独计算。我们将该方法应用于迈尔和斯坦因提出的非平衡稀有事件问题、二维伊辛系统中的成核以及基因开关的翻转。