On Thu, 09 Mar 2006 11:01:20 +0100
"matteo filandri" <fgmlo.hotmail.com> wrote:
> Excuse me but in the paper cited, and in the Hess formula (Hess B,
> Physical Review E vol 62, n°6,pp8438), lambda is not the wavelenght
> but the eigenvalue (nm^2).
> In a few words, I need the eigenvalue expressed as in the NO
> mass-weighted matrix (nm^2)
If you need the non mass-weighted matrix then I guess you should use
ptraj with
matrix covariance
which generates the variance-covariance matrix from cartesian
coordinates. The eigenvalues should then be in Angstrom squared.
Hannes.
--
Hannes Loeffler | tel: +81-3-5841-1472 | fax: +81-3-5841-2297
http://www.hloeffler.info/ | mailto:hal->iam u-tokyo ac jp
Laboratory of Molecular Design, Center of Bioinformatics, Institute of
Molecular and Cellular Biosciences, The University of Tokyo, Japan
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Received on Sun Mar 12 2006 - 06:10:20 PST
