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Logo full_tests pre-commit.ci status Open In Colab

OpenFE Notebooks

Collection of notebooks for the Open FreeEnergy project. These can be ran in the browser via the Binder links.

Binder link Description
Open In Colab Start here. This notebook demonstrates how a free energy calculation can be defined, executed and analyzed using the openfe package.

Running these notebooks locally

To run these notebooks locally you will need to install the openfe package, this is best done using the instuctions here

Then you can download a copy of the notebooks:

  • wget -O OpenFEExampleNotebooks.tar.gz https://github.com/OpenFreeEnergy/ExampleNotebooks/tarball/main
  • or (depending on your platform)
  • curl -L -k -o OpenFEEXampleNotebooks.tar.gz https://github.com/OpenFreeEnergy/ExampleNotebooks/tarball/main

Unpack, then navigate to the downloaded notebooks:

  • tar -xz OpenFEExampleNotebooks.tar.gz
  • cd OpenFreeEnergy-ExampleNotebooks-b79be48

Then launch the notebook application as:

  • jupyter notebook

This should present a choice of notebooks to follow.