No structure displayed in the clustering section of example notebook 2.molPX_TICA_BPTI

[eric-jm-lang]

Hi,

I am using molPX 0.17 installed with anaconda on a Ubuntu computer. I have attached the results of conda_list conda_list.txt.

I am trying to run the clustering section of the example notebook 2.molPX_TICA_BPTI

When I run the 'Plot clusters' and 'Link the clusters positions with the molecular structures' sections (last cell of the clustering. I do not see any structure, just the FES plot with the cluster centers and the crosshair. I am guessing form the command in the cell that I am supposed to see the structures.

I have attached a screenshot of the notebook: . Note the warning message:

/home/el14718/Software/anaconda3/lib/python3.6/site-packages/ipykernel_launcher.py:6:RuntimeWarning: divide by zero encountered in log

And the [Out] section: (NGLWidget(count=5), <matplotlib.widgets.AxesWidget at 0x7fdfe3beaf60>)

Note also that the only modification to the notebook is that I change the order of the import in the first cell following issue #43:

%matplotlib ipympl
from matplotlib import pylab as plt
import molpx
import pyemma
import numpy as np

Many thanks