[gmx-users] format for Hessian matrices

[David van der Spoel]

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
> 
> Max
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
-- 
David.
________________________________________________________________________
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++