propkatraj: ensemble pKa estimates

Release:

2.0.0

Date:

Oct 13, 2024

Citation:

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.