Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation
Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation
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DOI：
10.1073/pnas.1106094108
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发表时间：
2011-11-08
影响因子：
11.1
通讯作者：
Chodera, John D.
中科院分区：
文献类型：
--
作者：
Nilmeier, Jerome P.;Crooks, Gavin E.;Chodera, John D.
Metropolis蒙特卡罗模拟是研究物质平衡性质的有力工具。然而，在复杂的凝聚相系统中，很难设计出具有高接受概率的蒙特卡罗移动，同时也快速采样不相关的组态。在这里，我们引入了一类新的基于非平衡动力学的移动：候选构型是通过一个有限时间过程产生的，在这个过程中，系统被主动地驱离平衡，并以保持平衡分布的标准接受。接受规则与Metropolis接受概率相似，但与非平衡功有关，而不是瞬时能量差。我们的方法既适用于单一热力学状态的采样，也适用于热力学状态的混合采样，并允许在非平衡假设中同时驱动坐标和热力学参数。虽然生成有限时间切换轨迹会导致额外的成本，但在驱动某些自由度的同时允许其他自由度自然进化可以导致接受概率的大幅提高，从而大大减少结构相关时间。使用非平衡驱动过程极大地扩展了稠密溶剂化系统模拟中有用的蒙特卡罗建议的范围。
Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also rapidly sample uncorrelated configurations. Here, we introduce a new class of moves based on nonequilibrium dynamics: Candidate configurations are generated through a finite-time process in which a system is actively driven out of equilibrium, and accepted with criteria that preserve the equilibrium distribution. The acceptance rule is similar to the Metropolis acceptance probability, but related to the nonequilibrium work rather than the instantaneous energy difference. Our method is applicable to sampling from both a single thermodynamic state or a mixture of thermodynamic states, and allows both coordinates and thermodynamic parameters to be driven in nonequilibrium proposals. Whereas generating finite-time switching trajectories incurs an additional cost, driving some degrees of freedom while allowing others to evolve naturally can lead to large enhancements in acceptance probabilities, greatly reducing structural correlation times. Using nonequilibrium driven processes vastly expands the repertoire of useful Monte Carlo proposals in simulations of dense solvated systems.