[gmx-users] qasi-harmonic entropy calculation

David van der Spoel spoel at xray.bmc.uu.se
Thu Oct 18 17:18:52 CEST 2007

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

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