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

mda-tui

transformations, TUI

mda-tui authors

mda-tui develop CI status mda-tui develop CI status

lipyds

lipids, membranes

lilyminium

lipyds develop CI status lipyds develop CI status

mdacli

command line interface, molecular-dynamics

mdacli authors

mdacli develop CI status mdacli develop CI status

mdachecker

structure analysis, conformation checks

IAlibay

mdachecker develop CI status mdachecker develop CI status

solvation-analysis

chemistry, electrolytes, solvation structure

orionarcher, hmacdope, laurlee, IAlibay

solvation-analysis develop CI status solvation-analysis develop CI status

mdahole2

pores, ion channels, transporters, HOLE

mdahole2 authors

mdahole2 develop CI status mdahole2 develop CI status

waterdynamics

water, hydrogenbonds, MSD

waterdynamics authors

waterdynamics develop CI status waterdynamics develop CI status

ProLIF

drug-design, cheminformatics, molecular-dynamics

Cédric Bouysset

ProLIF develop CI status ProLIF develop CI status

membrane-curvature

membranes, curvature, molecular dynamics

membrane-curvature authors

membrane-curvature develop CI status membrane-curvature develop CI status

openmm-mdanalysis-reporter

OpenMM, Reporters

openmm-mdanalysis-reporter authors

openmm-mdanalysis-reporter develop CI status openmm-mdanalysis-reporter develop CI status

PathSimAnalysis

similarity, paths, metrics

PathSimAnalysis authors

PathSimAnalysis develop CI status PathSimAnalysis develop CI status

mdakit-sasa

SASA, FreeSASA, ShrakeRupley, LeeRichards

mdakit-sasa authors

mdakit-sasa develop CI status mdakit-sasa develop CI status

transport-analysis

transport properties, molecular dynamics

transport-analysis authors

transport-analysis develop CI status transport-analysis develop CI status

maicos

Molecular Dynamics, Confined Systems

maicos authors

maicos develop CI status maicos develop CI status

mdaencore

ensemble, similarity, covariance, PCA

mdaencore authors

mdaencore develop CI status mdaencore develop CI status

propkatraj

pKa, protein

propkatraj authors

propkatraj develop CI status propkatraj develop CI status