Installation¶

Dependencies¶

gmxbatch depends on the following third party packages:

matplotlib >=3.0.0
jinja2
numpy >= 1.15.0

For most functionality, you will also need a working installation of GROMACS.

Conda¶

conda install -c awacha gmxbatch

Pip¶

pip install gmxbatch

From source¶

git clone https://gitlab.com/awacha/gmxbatch.git
cd gmxbatch
git submodule init
git submodule update
python setup.py install