[gmx-users] Question about Entropy Calculation

kai.exner at alumni.uni-ulm.de kai.exner at alumni.uni-ulm.de
Thu Oct 11 09:02:36 CEST 2018

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.

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).

I would be thankful for any help!

With my best regards,

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