MetalloEnZymE parameterisation program (meze)

Metalloenzyme parameterisation tool for alchemical free energy calculations.

Important

This repository is in active development. The old meze repository can be found at https://github.com/meyresearch/metalloenzyme_rbfe/tree/main.

Installation instructions

1. Download environment.yml file:

curl -O https://raw.githubusercontent.com/meyresearch/meze/main/environment.yml

2. Create enivronment

conda env create -f environment.yml
conda activate meze-env

Updating environment after updates to meze

conda activate meze-env
pip uninstall -y meze
pip install --no-cache-dir git+https://github.com/meyresearch/meze.git@main