[gmx-users] format for Hessian matrices
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jun 8 16:26:39 CEST 2005
On Wed, 2005-06-08 at 16:03 +0200, Meli Massimiliano wrote:
> Hi all,
> we have calculated the hessian matrix for a protein and translated it
> into a readable format with gmxdump. We have some problems understanding
> the format of the resulting file. Is there any simple way to translate
> it into a square matrix format (readable by e.g. matlab?).
You can probably write a script to do that, the vectors are stored as N
coordinate vectors (for 3N degrees of freedom).
Have you looked into g_anaeig?
> thanks a lot
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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