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@akalpokas
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@akalpokas akalpokas commented Aug 24, 2024

This PR adds protein FEP (PFEP) tutorial to BioSimSpace's FEP tutorial suite and introduces the ROI functionality added in 2024.2 release in the main manuscript.

TODO for me before merging:

  • Update the format of tutorial notebook to reflect other FEP notebooks.
  • Proofreading/reference checking of changes added.
@akalpokas
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I have checked that the PFEP tutorial runs fine on https://try.openbiosim.org/ by cloning the PR with:

git clone https://github.com/OpenBioSim/biosimspace_tutorials cd biosimspace_tutorials git pull origin pull/27/head

and running the notebook.

@jmichel80
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Please update /home/jovyan/biosimspace_tutorials/04_fep/README.md

suggest updating the end of the tutorial like this

image

@jmichel80 jmichel80 merged commit 17bd745 into OpenBioSim:main Aug 30, 2024
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