[gmx-users] Quasi-harmonic entropy

[Bert de Groot]

Chng Choon Peng wrote:
> 
> Dear All,
> 
>   We wish to compute the quasi-harmonic entropy and wonder if there's
> programs or code written by some group that can compute this?
> 

use g_covar. The only thing you need in addition is a simple script
(e.g. awk) to parse the eigenvalues.

--

Bert

ATTENTION: Please note new phone number below!

____________________________________________________________________________
Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2012308, fax: +49-551-2012302

email: bgroot at gwdg.de
http://www.mpibpc.gwdg.de/abteilungen/073
____________________________________________________________________________