[gmx-users] qasi-harmonic entropy calculation

[David van der Spoel]

Pedro Alexandre de Araújo Gomes Lapido Loureiro wrote:
> Hi,
>  
> I understand you are using the Schlitter equation, is that so?
> Could you give more details? Such as, what subset of atoms are you using 
> to calculate the entropy? Are you calculating it in dt time frames or 
> are your results cumulative? Why do you expect the entropy to decrease?
>  
> Regards,
>  
The CVS head version of g_anaeig computes these values as well.

-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se