Requirements

• numpy
• scikit-learn
• pymbar
• alchemlyb

Installation

Clone the repository and clone and initialize the submodules:

git clone --recurse-submodules https://github.com/mssm-labmmol/gmak.git

After changing into the repository directory, install the pandas_pareto library:

cd pandas_pareto
python setup.py install

Then go back to the root directory and install gmak as usual:

cd ..
python setup.py install

Documentation

For usage instructions and more details, consult the documentation.