propkatraj: ensemble pKa estimates

Release

2.0.0

Date

Feb 14, 2023

Citation

Zenodo DOI

The propkatraj module contains an analysis class PropkaTraj which uses an ensemble approach for computing pKa estimates. It uses the single-structure pKa estimator propka v3.1.0 across frames of a trajectory using the MDAnalysis package. propkatraj is hosted on GitHub and is released under the GPLv2 license or later version.