NEMAT documentation¶
Welcome to NEMAT’s documentation! Here you will find all the information needed to install, set up, run, and analyze free energy perturbation (FEP) calculations using NEMAT.
Cite NEMAT¶
If you use NEMAT in your work, please cite (preprint):
NEMAT: An Automated Non-Equilibrium Free-Energy Framework for Predicting Ligand Affinity in Membrane Proteins (https://doi.org/10.64898/2025.12.09.692605)