[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:
> 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?
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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