EFFICIENT ESTIMATION OF FREE-ENERGY DIFFERENCES FROM MONTE-CARLO DATA
EFFICIENT ESTIMATION OF FREE-ENERGY DIFFERENCES FROM MONTE-CARLO DATA
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DOI：
10.1016/0021-9991(76)90078-4
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发表时间：
1976-01-01
影响因子：
4.1
通讯作者：
BENNETT, CH
中科院分区：
文献类型：
--
作者：
BENNETT, CH
近最佳的策略估计两个规范的合奏之间的自由能差，给定一个大都市型蒙特卡罗程序进行采样每一个。估计策略取决于两个集合之间的重叠程度，作为差势函数的状态密度的平滑度，以及每个统计独立数据点的相对蒙特卡罗采样成本。自由能差的最佳估计通常是通过将可用的计算机时间在两个系综之间近似相等地划分来获得的;其效率（方差x计算机时间）永远不会低于，并且可能比通过仅对一个系综进行采样获得的效率高几个数量级，正如在微扰理论中所做的那样。
Near-optimal strategies are developed for estimating the free energy difference between two canonical ensembles, given a Metropolis-type Monte Carlo program for sampling each one. The estimation strategy depends on the extent of overlap between the two ensembles, on the smoothness of the density-of-states as a function of the difference potential, and on the relative Monte Carlo sampling costs, per statistically independent data point. The best estimate of the free energy difference is usually obtained by dividing the available computer time approximately equally between the two ensembles; its efficiency (variance x computer time)-1 is never less, and may be several orders of magnitude greater, than that obtained by sampling only one ensemble, as is done in perturbation theory.