[gmx-users] qasi-harmonic entropy calculation

Pedro Alexandre de Araújo Gomes Lapido Loureiro palaplou at gmail.com
Thu Oct 18 14:47:40 CEST 2007


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?



2007/10/18, Naser, Md Abu <mn2 at hw.ac.uk>:
>  Hi all user,
> I have calculated entroy over time from eigenvalue(g_covar) and
> the result shows that the entropy decreasing towards zeo. The results
> is ok as far as it decreases. But I do not understand why it is
> approaching
> to zero towards the end of the simulation. Can anyone explain why?
> I would appreciate your response.
> With regards,
> Abu Naser
> School Of Life Sciences
> Heriot-Watt University
> Edinburgh EH14 4AS
> Email: mn2 at hw.ac.uk
> Phone: +44(0)1314518265
> Fax : +44(0) 131 451 3009
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