[gmx-users] Question about Entropy Calculation

David van der Spoel spoel at xray.bmc.uu.se
Thu Oct 11 14:17:02 CEST 2018

Den 2018-10-11 kl. 09:02, skrev kai.exner at alumni.uni-ulm.de:
> Dear Colleagues,
> I would like to calculate the entropy contribution using "gmx anaeig". 
> In the explanation of the command, it is written that with -entropy the 
> entropy estimate will be computed based on quasi harmonic approach or 
> Schlitter's formula. However, I didn't find any option, where to specify 
> whether to use the quasi harmonic approximation or Schlitter's formula 
> for the entropy calculation.
It will be reinstated in a new verison. For now you can use an older 

> My second question is, whether it is possible to tell the program to 
> write down the corresponding entropy contributions of translation, 
> rotation and vibration separately (as far as I understand, one receives 
> an output for the entropy approximation, which constitutes the sum of 
> all three terms).
This has been implemented for normal mode analysis but not for the quasi 
harmonic one.
> I would be thankful for any help!
> With my best regards,
> Kai

David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.

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