[gmx-users] (no subject)

Bert de Groot bgroot at gwdg.de
Thu Jul 18 14:17:46 CEST 2002

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.


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

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