Accurate estimation of the density of states from Monte Carlo transition probability data.
Accurate estimation of the density of states from Monte Carlo transition probability data.
复制标题
根据蒙特卡罗跃迁概率数据准确估计态密度。
DOI：
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发表时间：
2006
影响因子：
4.4
通讯作者：
M. K. Fenwick
中科院分区：
文献类型：
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作者：
M. K. Fenwick
这项研究开发了一种有效的方法，用于根据扩展采样蒙特卡罗模拟生成的能量转移概率矩阵计算状态密度。该方法的直接和迭代变体被证明在应用于可以精确确定状态密度函数的二维伊辛模型时可以实现高精度。它们还用于计算晶格蛋白和 Lennard-Jones 模型的状态密度，从而生成更复杂的非零矩阵结构。虽然蛋白质模拟在表现出崎岖自由能景观的系统上测试了该方法，但 Lennard-Jones 计算强调了连续能源系统应用中出现的实现细节。这两个系统的态密度结果与多个直方图重新加权的估计一致，表明新方法为计算复杂系统的热力学性质提供了另一种方法。
This study develops an efficient approach for calculating the density of states from energy transition probability matrices generated from extended sampling Monte Carlo simulations. Direct and iterative variants of the method are shown to achieve high accuracy when applied to the two-dimensional Ising model for which the density of states function can be determined exactly. They are also used to calculate the density of states of lattice protein and Lennard-Jones models which generate more complex nonzero matrix structures. Whereas the protein simulations test the method on a system exhibiting a rugged free energy landscape, the Lennard-Jones calculations highlight implementation details that arise in applications to continuous energy systems. Density of states results for these two systems agree with estimates from multiple histogram reweighting, demonstrating that the new method provides an alternative approach for computing the thermodynamic properties of complex systems.
DOI：
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发表时间：
1997-11
期刊：
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影响因子：
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作者：
Anders Irbäck;Carsten Peterson;F. Potthast;Erik Sandelin
通讯作者：
Anders Irbäck;Carsten Peterson;F. Potthast;Erik Sandelin
影响因子：
5.5
作者：
Nanias, Marian;Czaplewski, Cezary;Scheraga, Harold A.
通讯作者：
Scheraga, Harold A.