Entropy calculation output

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1

GROMACS version: 2020
GROMACS modification: No

Hi
I am trying to use the combination of gmx covar and gmx anaeig with the -entropy flag to calculate entropies for model peptides. The output I recover is a simple number for each of the methods available. I would need the time evolution of the value, in order to check whether the calculation is converging. Is there an option available to recapitulate that result?
Thanks,

David

2

To get the evolution of your entropy you need to calculate it cumulatively, depending on your simulation time, let’s say at 2 ns, 4 ns, … and plot it.

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