Registry of MDAnalysis Toolkits (MDAKits)

The MDAKit registry contains a list of all MDAKits which have been added to this repository. The aim of this registry is to:

1. Inform members of the community about existing MDAKits

2. Provide sufficient details to allow others to use and potentially participate in the development of the MDAKits

3. Provide information about the current state of the MDAKits and how they interact with the latest versions of MDAnalysis

Each of the MDAKits in the following table links to a page with more details about what the MDAKits do, how they can be installed and how to participate in their development.

List of registered MDAKits

MDAKit	Keywords	Authors	CI badges
openmm-mdanalysis-reporter	OpenMM, Reporters	openmm-mdanalysis-reporter authors
propkatraj	pKa, protein	propkatraj authors
PathSimAnalysis	similarity, paths, metrics	PathSimAnalysis authors
maicos	Molecular Dynamics, Confined Systems	maicos authors
solvation-analysis	chemistry, electrolytes, solvation structure	orionarcher, hmacdope, laurlee, IAlibay
membrane-curvature	membranes, curvature, molecular dynamics	membrane-curvature authors
waterdynamics	water, hydrogenbonds, MSD	waterdynamics authors
ProLIF	drug-design, cheminformatics, molecular-dynamics	Cédric Bouysset
mdachecker	structure analysis, conformation checks	IAlibay
lipyds	lipids, membranes	lilyminium
mda-tui	transformations, TUI	mda-tui authors
mdacli	command line interface, molecular-dynamics	mdacli authors
mdahole2	pores, ion channels, transporters, HOLE	mdahole2 authors
mdakit-sasa	SASA, FreeSASA, ShrakeRupley, LeeRichards	mdakit-sasa authors
mdaencore	ensemble, similarity, covariance, PCA	mdaencore authors
transport-analysis	transport properties, molecular dynamics	transport-analysis authors