[gmx-users] (no subject)

[Bert de Groot]

Nguyen Hoang Phuong wrote:

> As I understood, the array elements x[i][j] computed by the nmrun and
> stored in the hessian.mtx are not really the matrix element of the
> Hessian, but they should be -x[i][j]. If this is the case, then my results
> are as same as those computed by g_nmeig. I'm wondering about this and
> can anyone correct me? Thanks in advance.
> 

I guess that's exactly why g_nmeig reads -x instead of x. I don't remember
the deeper meaning for this (if any) so I'd assume your code is OK.

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
____________________________________________________________________________