[gmx-users] Normal Mode Analysis

[Bert de Groot]

On Fri, 14 Mar 2003, Matthew Lardy wrote:

> Thanks,
>
> I think I have a better grip on that.  One more truely novice question,
> where is the information for the wavenumbers stored?  Are they easy to
> associate to their respective eigenvectors? What do I have to do
> to generate this information (Of course I mean which flags to I have to
> active and which binary should I use)?
>

the (squared) frequencies are stored in the eigenvalues. They correspond
one-to-one to the eigenvectors. The units are 10^-12 s^-2 IIRC.

Bert

____________________________________________________________________________
Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de
http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
____________________________________________________________________________