Journal of Chemical Physics, Vol.115, No.14, 6289-6292, 2001
On the calculation of entropy from covariance matrices of the atomic fluctuations
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.