On the calculation of entropy from covariance matrices of the atomic fluctuations
On the calculation of entropy from covariance matrices of the atomic fluctuations
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DOI：
10.1063/1.1401821
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发表时间：
2001-10-08
影响因子：
4.4
通讯作者：
Karplus, M
中科院分区：
文献类型：
--
作者：
Andricioaei, I;Karplus, M
分析了一种由原子涨落协方差矩阵计算生物分子系统熵的方法。它表明，它的基本假设可以消除准谐波分析。使用后者所需的计算机时间与前者相同。(C)2001年美国物理学会。
An ad hoc method for calculating the entropy of a biomolecular system from the covariance matrix of the atomic fluctuations is analyzed. It is shown that its essential assumption can be eliminated by a quasiharmonic analysis. The computer time required for use of the latter is of the same order as that of the former. (C) 2001 American Institute of Physics.