There are 3 repositories under mdanalysis topic.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Interaction Fingerprints for protein-ligand complexes and more
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
a python package for the interfacial analysis of molecular simulations
A toolkit featured artificial intelligence Ă— ab initio for computational chemistry research.
a logistics and persistence engine for the analysis of molecular dynamics trajectories
MDAnalysis tool to calculate membrane curvature.
pKa estimates for proteins using an ensemble approach
Analyse Rotational Diffusion Tensor from MD Simulations
Command line interface for MDAnalysis
Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis
Fork of library used in reading xtc files from GROMACS simulations
Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
SAPT energy calculator built using MDAnalysis and Psi4
Access to data for workshops and extended tests of MDAnalysis.
Analysis of molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments.
Benchmarking MDAnalysis with dask.
An MDAKit implementing a Python interface for the HOLE program.
Notebooks for interactive use on https://mybinder.org/
Benchmarking MDAnalysis with Dask (and MPI). Supplementary Information for SciPy 2017 paper.
pyLFDA is a tool which allows analysis of pairwise lipid force distribution along with other functions such as curvature and diffusion.
Analysis scripts for the CHARMM GUI Drude Prepper Paper
zarrtraj MDAKit for @MDAnalysis
MDAKits whitepaper (LaTeX sources).
Python module: Calculation of helices angle during MD
Preparation and Analysis of Molecular Dynamics and Metadyamics Simulations
Face recognition using various classifiers
User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide