Exact rate calculations by trajectory parallelization and tilting
Exact rate calculations by trajectory parallelization and tilting
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DOI：
10.1063/1.3180821
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发表时间：
2009-07-28
影响因子：
4.4
通讯作者：
Venturoli, Maddalena
中科院分区：
文献类型：
--
作者：
Vanden-Eijnden, Eric;Venturoli, Maddalena
给出了一种精确计算平衡态和非平衡态系统中的激活过程速率的抽样方法。该方法是[A.WarmFlash，J.Chem]中提出的方法的推广。太棒了。154112(2007年)；A.迪克森，J.化学。太棒了。074104(2009年)]，其中通过在单元边界处使用与通过这些边界的确切概率流量一致的再注入规则来执行受限于单元的模拟。我们的推广使用了跃迁路径理论的结果，这些结果表明如何倾斜动力学来计算反应速率。
A sampling procedure to compute exactly the rate of activated processes arising in systems at equilibrium or nonequilibrium steady state is presented. The procedure is a generalization of the method proposed in [A. Warmflash , J. Chem. Phys. 127, 154112 (2007); A. Dickson , J. Chem. Phys. 130, 074104 (2009)] in which one performs simulations restricted into cells by using a reinjection rule at the boundaries of the cells which is consistent with the exact probability fluxes through these boundaries. Our generalization uses results from transition path theory which indicate how to tilt the dynamics to calculate reaction rates.