On the calculation of entropy from covariance matrices of the atomic fluctuations
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- 27 September 2001
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 115 (14), 6289-6292
- https://doi.org/10.1063/1.1401821
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 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.Keywords
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