Mdanalysis Python Packages

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

prolif

Interaction Fingerprints for protein-ligand complexes and more

mdanalysistests

MDAnalysis is a Python library to analyze molecular dynamics simulations.

mdahole2

An MDAKit implementing a Python interface for the HOLE program.

mdanalysisdata

Access to data for workshops and extended tests of MDAnalysis.

mdacli

Command line interface for MDAnalysis

maicos

Analyse molecular dynamics simulations of interfacial and confined systems.

mdkits

kits for cp2k and abinit

imdclient

Streaming analysis from running MD simulations.

mdadash

Dashboard for monitoring running MD simulations using streaming (GSoC 2026).

pytim

a python package for the interfacial analysis of molecular simulations

membrane-curvature

MDAnalysis tool to calculate membrane curvature.

propkatraj

pKa estimates for proteins using an ensemble approach

basicrta

Bayesian nonparametric inference of ligand binding kinetics from molecular dynamics simulations.

mdtool

kits for cp2k and abinit

rotamerconvolvemd

Analysis of molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments.

pmda

Parallel algorithms for MDAnalysis

mdhelper

A batteries-included toolkit of analysis modules and helper functions

wetmetal

Trajectory analytics for adsorption at the metal-electrolyte interface

machupx-web

A web wrapper for MachUpX: An implementation of the Goates-Hunsaker generalized numerical lifting-line algorithm.