Mdanalysis Python Packages

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

prolif

Interaction Fingerprints for protein-ligand complexes and more

mdahole2

An MDAKit implementing a Python interface for the HOLE program.

mdanalysistests

MDAnalysis is a Python library to analyze molecular dynamics simulations.

mdacli

Command line interface for MDAnalysis

maicos

Analyse molecular dynamics simulations of interfacial and confined systems.

mdanalysisdata

Access to data for workshops and extended tests of MDAnalysis.

imdclient

Streaming analysis from running MD simulations.

membrane-curvature

MDAnalysis tool to calculate membrane curvature.

mdkits

kits for md or dft

basicrta

A package to extract binding kinetics from molecular dynamics simulations

propkatraj

pKa estimates for proteins using an ensemble approach

wetmetal

Trajectory analytics for adsorption at the metal-electrolyte interface

pytim

Python Tool for Interfacial Molecules Analysis

rotamerconvolvemd

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

mdtool

kits for cp2k and abinit

pmda

Parallel algorithms for MDAnalysis

mdhelper

A batteries-included toolkit of analysis modules and helper functions

machupx-web

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