On the calculation of entropy from covariance matrices of the atomic fluctuations

被引：452

作者：

Andricioaei, I

Karplus, M ^{[1
]}

机构：

[1] Harvard Univ, Dept Chem & Biol Chem, Cambridge, MA 02138 USA

[2] Univ Strasbourg, Inst Le Bel, F-67070 Strasbourg, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 115卷 / 14期

关键词：

D O I：

10.1063/1.1401821

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：6289 / 6292

页数：4

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