Extracting PDB structures from TICA plot or PCA plot in PyEMMA 2.5.7

[satyabrata400]

Hi , I am new to PyEMMA and I have don TICA from 14 independent trajectories (each of 500 ns) and plotted the first two ICs on Jupyter notebook. I wanted to know how I can extract a structure in PDB format from the density plot (especially from highest sample density region)? Thanks

[thempel]

Hi, I tried to explain that in an older issue, maybe that helps? https://github.com/markovmodel/PyEMMA/issues/1533#issuecomment-1015395843

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