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

Authors
Andricioaei, I Karplus, M
Citation
I. Andricioaei et M. Karplus, On the calculation of entropy from covariance matrices of the atomic fluctuations, J CHEM PHYS, 115(14), 2001, pp. 6289-6292
Citations number
18
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
115
Issue
14
Year of publication
2001
Pages
6289 - 6292
Database
ISI
SICI code
0021-9606(20011008)115:14<6289:OTCOEF>2.0.ZU;2-#
Abstract
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 t hat 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 t hat of the former. (C) 2001 American Institute of Physics.