Mdanalysis Python Packages

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

180K 2K 872

prolif

Interaction Fingerprints for protein-ligand complexes and more

47K 548 105

mdanalysistests

MDAnalysis is a Python library to analyze molecular dynamics simulations.

8K 2K 872

imdclient

Streaming analysis from running MD simulations.

4K 13 3

mdahole2

An MDAKit implementing a Python interface for the HOLE program.

3K 9 4

mdanalysisdata

Access to data for workshops and extended tests of MDAnalysis.

3K 19 5

maicos

Analyse molecular dynamics simulations of interfacial and confined systems.

2K 17 7

mdacli

Command line interface for MDAnalysis

2K 23 10

mdkits

kits for cp2k and abinit

1K 3 0

mdadash

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

1K 8 2

pytim

a python package for the interfacial analysis of molecular simulations

425 98 38

molclusters

Track the formation, growth, splitting, merging and lifetime of molecular clusters in molecular dynamics trajectories

374 1 0

basicrta

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

371 2 2

membrane-curvature

MDAnalysis tool to calculate membrane curvature.

345 37 11

mdtool

kits for cp2k and abinit

253 3 0

propkatraj

pKa estimates for proteins using an ensemble approach

246 31 8

rotamerconvolvemd

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

195 7 4

pmda

Parallel algorithms for MDAnalysis

142 31 23

mdhelper

A batteries-included toolkit of analysis modules and helper functions for molecular dynamics (MD) simulations.

103 8 0

pylfda

pyLFDA is a tool which allows analysis of pairwise lipid force distribution along with other functions such as curvature and diffusion.

79 3 0

pylfda-1-0

pyLFDA is a tool which allows analysis of pairwise lipid force distribution along with other functions such as curvature and diffusion.

65 3 0

machupx-web

Fast and accurate aerodynamic modeling using general numerical lifting-line theory.

51 138 25

wetmetal

Trajectory analytics for adsorption at the metal-electrolyte interface

36 0 0