OpenFE Notebooks

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

Colab link	Description
	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.