Search 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.

maicos

Analyse molecular dynamics simulations of interfacial and confined systems.

mdacli

Command line interface for MDAnalysis

mdkits

kits for cp2k and abinit

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.

pytim

a python package for the interfacial analysis of molecular simulations

propkatraj

pKa estimates for proteins using an ensemble approach

mdtool

kits for cp2k and abinit

basicrta

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

pmda

Parallel algorithms for MDAnalysis

rotamerconvolvemd

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

mdhelper

A batteries-included toolkit of analysis modules and helper functions

machupx-web

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