A direct multiple histogram reweighting method for optimal computation of the density of states.
A direct multiple histogram reweighting method for optimal computation of the density of states.
复制标题
用于最优计算状态密度的直接多重直方图重新加权方法。
DOI：
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复制
发表时间：
2008
影响因子：
4.4
通讯作者：
M. K. Fenwick
中科院分区：
文献类型：
--
作者：
M. K. Fenwick
设计了一种由重叠直方图计算的统计加权熵差构造Boltzmann熵函数的简单非参数过程。该方法是非迭代的，避免了与大状态密度相关的数值问题，并适应了可变的面元宽度，以减少直方图技术固有的系统和统计误差。结果表明，该方法可以得到平均误差与传统方法相当的伊辛自旋晶格模型的热力学函数。对用混合蒙特卡罗副本交换模拟的聚丙氨酸多肽的热力学函数的分析表明，通过使用非均匀状态空间离散化方案可以提高方法的性能。通过计算巨正则副本交换模拟的模型流体的汽液平衡密度，提出了一种适用于多维应用的重加权方法的扩展。
A simple nonparametric procedure is devised for constructing Boltzmann entropy functions from statistically weighted entropy differences calculated from overlapping histograms. The method is noniterative, avoids numerical problems associated with large state densities, and accommodates variable bin widths for reducing systematic and statistical errors inherent to histogram techniques. Results show that the procedure can yield thermodynamic functions for an Ising spin lattice model that have average errors comparable to ones obtained from a conventional approach. Analysis of thermofunctions computed for a polyalanine peptide simulated by hybrid Monte Carlo replica exchange indicates that method performance can be enhanced through the use of nonuniform state space discretization schemes. An extension of the reweighting procedure for multidimensional applications is presented through calculations of vapor-liquid equilibrium densities of a model fluid simulated by grand canonical replica exchange.
影响因子：
5.6
作者：
DAGGETT, V;LEVITT, M
通讯作者：
LEVITT, M
富含丙氨酸的肽中带电或中性极性残基提供不寻常的α螺旋稳定化的物理原因。
DOI：
10.1073/pnas.240455797
发表时间：
2000
影响因子：
11.1
作者：
Vila,JA;Ripoll,DR;Scheraga,HA
通讯作者：
Scheraga,HA