Umbrella sampling for nonequilibrium processes

被引:114
作者
Warmflash, Aryeh [1 ]
Bhimalapuram, Prabhakar [1 ]
Dinner, Aaron R. [1 ]
机构
[1] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA
关键词
D O I
10.1063/1.2784118
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
The authors introduce an algorithm for determining the steady- state probability distribution of an ergodic system arbitrarily far from equilibrium. By enforcing equal sampling of different regions of phase space, as in umbrella sampling simulations of systems at equilibrium, low probability regions are explored to a much greater extent than in physically weighted simulations. The algorithm can be used to accumulate joint statistics for an arbitrary number of order parameters for a system governed by any stochastic dynamics. They demonstrate the efficiency of the algorithm by applying it to a model of a genetic toggle switch which evolves irreversibly according to a continuous time Monte Carlo procedure. (C) 2007 American Institute of Physics. [DOI: 10.1063/ 1.2784118]
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页数:8
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