propkatraj: ensemble pKa estimatesΒΆ
- Release:
2.0.0
- Date:
Feb 16, 2023
- 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.