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volkamerlab / teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
https://projects.volkamerlab.org/teachopencadd
Creative Commons Attribution 4.0 International
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T020: openmm warning #356

Open mbackenkoehler opened 1 year ago

mbackenkoehler commented 1 year ago

On the third code cell, the following warning appears

Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
/home/michael/.miniconda3/envs/teachopencadd/lib/python3.9/site-packages/MDAnalysis/coordinates/XDR.py:237: UserWarning: Reload offsets from trajectory
 ctime or size or n_atoms did not match
  warnings.warn("Reload offsets from trajectory\n "
AndreaVolkamer commented 1 year ago

I think this was addressed in T019 also at some point (PR https://github.com/volkamerlab/teachopencadd/pull/308). @dominiquesydow ?

dominiquesydow commented 1 year ago

Yes, I think this should have been addressed --- did you still see this issue after merging that PR?