markovmodel / deeptime

Deep learning meets molecular dynamics.
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vampnet its wierd dip #21

Closed euhruska closed 6 years ago

euhruska commented 6 years ago

in vampnet/examples/Alanine_dipeptide.ipynb the its

its = vamp.get_its(pred_ord, lag)
vamp.plot_its(its, lag)

gives a wierd dip of the third timescale around lagtime=80. What is causing it? download

amardt commented 6 years ago

At tau 80, you are already in the regime where the tau lag is larger than the timescale (grey area). So this area is not important for checking for converged timescales. So you don't have to worry about it here.

However, we made the observation for a non reversible toy model, that these dips also occur in the important regime. There it happens when the tau equals some periodic behavior of the system.

Best Andreas