FEPA (Free Energy Perturbation Analysis) is a Python package for analyzing molecular dynamics (MD) trajectories from FEP simulations, particularly ABFEs. FEPA allows you to visualize conformational changes and set up simulations to correct free energy estimates.
This guide covers installation, basic usage, and key workflows.
FEPA is must be installed from GitHub:
git clone https://github.com/Nithishwer/FEPA.git
cd FEPA
pip install -e .Documentation can be found at (nithishwer.github.io/FEPA)