Install Instructions
Online Installer
To play with the latest notebook, use this command to install the latest version of our packages:
conda env create openfe/openfe-notebooks
Then run:
conda activate openfe-notebooks
git clone https://github.com/OpenFreeEnergy/ExampleNotebooks.git openfe-example-notebooks
cd openfe-example-notebooks
git checkout april-2022
jupyter notebook openmm-rbfe/OpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb
Offline Installer
Download the relevant installer for your operating system and preferred python version.
We have attached the version of the example notebook that works with the latest release of openfe.
If you used our single file installer from the last release, download new-deps.tar.gz. Then activate the old environment before extracting and installing the packages with pip:
# Be sure the old environment is activated!
mkdir new-deps && tar xzvf new-deps.tar.gz -C new-deps
pip install new-deps/*
Bug Fixes
Hotfix of results