MULTIDIMENSIONAL FREE-ENERGY CALCULATIONS USING THE WEIGHTED HISTOGRAM ANALYSIS METHOD
MULTIDIMENSIONAL FREE-ENERGY CALCULATIONS USING THE WEIGHTED HISTOGRAM ANALYSIS METHOD
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DOI：
10.1002/jcc.540161104
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发表时间：
1995-11-01
影响因子：
3
通讯作者：
KOLLMAN, PA
中科院分区：
文献类型：
--
作者：
KUMAR, S;ROSENBERG, JM;KOLLMAN, PA
最近提出的加权直方图分析方法（WHAM）(1)是Ferrenberg和Swendsen的多重直方图技术的扩展，用于计算平均力的自由能和势。为了说明该方法，我们利用AMBER力场的全原子和统一原子表示，用蒙特卡罗模拟计算了脱氧腺苷中二面体γ和chi的二维平均力面势。这也证明了WHAM比伞式采样技术的主要优势之一。该方法还提供了对平均力势的统计准确性的分析，以及对最有效地使用附加模拟以最小化误差的指导。(C) 1995年，John Wiley & Sons, Inc。
The recently formulated weighted histogram analysis method (WHAM)(1) is an extension of Ferrenberg and Swendsen's multiple histogram technique for free-energy and potential of mean force calculations. As an illustration of the method, we have calculated the two-dimensional potential of mean force surface of the dihedrals gamma and chi in deoxyadenosine with Monte Carlo simulations using the all-atom and united-atom representation of the AMBER force fields. This also demonstrates one of the major advantages of WHAM over umbrella sampling techniques. The method also provides an analysis of the statistical accuracy of the potential of mean force as well as a guide to the most efficient use of additional simulations to minimize errors. (C) 1995 by John Wiley & Sons, Inc.