Collection of notebooks for the Open FreeEnergy project. These can be ran in the browser via the Binder links.
Binder link | Description |
---|---|
Start here. This notebook demonstrates how a free energy calculation can be defined, executed and analyzed using the openfe package. |
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
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.