[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,
Kai
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