[MMTK] a question

Konrad Hinsen research at khinsen.fastmail.net
Wed Nov 14 08:31:57 UTC 2012


子茗 writes:

 > the MMTK can do the normal mode analysis,however I'd like to know
 > how it does the work of diagonalization of the hessian matrix? and
 > if it can use the method of DIMB to caculate the modes? if it could
 > then how it does?how can I use this method?

MMTK picks the best diagonalization routine it can find, checking for
NumPy and SciPy modules and checking for PyLAPACK. It always ends up
using some LAPACK routine for eigenvectors of a symmetric matrix.

It is perfectly possible to implement DIMB as an alternative, but
right now there is no DIMB implementation for MMTK.

Konrad.
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
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91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: research AT khinsen DOT fastmail DOT net
http://dirac.cnrs-orleans.fr/~hinsen/
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