Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method:: "umbrella integration" -: art. no. 144104
Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method:: "umbrella integration" -: art. no. 144104
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DOI：
10.1063/1.2052648
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发表时间：
2005-10-08
影响因子：
4.4
通讯作者：
Thiel, W
中科院分区：
文献类型：
--
作者：
Kästner, J;Thiel, W
我们提出了一种方法来分析偏分子动力学和蒙特卡罗模拟，也被称为伞采样。在强偏置的极限情况下，这种方法等价于热力学积分。与标准加权直方图分析法相比，该方法只使用易于控制的平衡量，大大减少了统计误差。我们通过两个例子，一个分析函数和一个生物系统，展示了我们方法的成功。(c) 2005年美国物理研究所。
We present a method to analyze biased molecular-dynamics and Monte Carlo simulations, also known as umbrella sampling. In the limiting case of a strong bias, this method is equivalent to thermodynamic integration. It employs only quantities with easily controllable equilibration and greatly reduces the statistical errors compared to the standard weighted histogram analysis method. We show the success of our approach for two examples, one analytic function, and one biological system. (c) 2005 American Institute of Physics.