Pinned Repositories
distopia
SIMD instructions for faster distance calculations.
GridDataFormats
GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.
mdacli
Command line interface for MDAnalysis
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
MDAnalysisData
Access to data for workshops and extended tests of MDAnalysis.
pmda
Parallel algorithms for MDAnalysis
solvation-analysis
A comprehensive tool for analyzing liquid solvation structure.
UserGuide
User Guide for MDAnalysis
WorkshopMDMLEdinburgh2022
WorkshopPrace2021
Materials for the 2021 PRACE Workshop @ SurfSARA
MDAnalysis's Repositories
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
MDAnalysis/membrane-curvature
MDAnalysis tool to calculate membrane curvature.
MDAnalysis/panedr
Reads Gromacs EDR file to populate a pandas dataframe
MDAnalysis/GridDataFormats
GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.
MDAnalysis/UserGuide
User Guide for MDAnalysis
MDAnalysis/MDAKits
The MDAnalysis Toolkits Registry
MDAnalysis/MDAnalysis.github.io
MDAnalysis home page mdanalysis.org as GitHub pages.
MDAnalysis/MDAnalysisData
Access to data for workshops and extended tests of MDAnalysis.
MDAnalysis/pytng
Python bindings for TNG file format
MDAnalysis/transport-analysis
A Python package to compute and analyze transport properties.
MDAnalysis/distopia
SIMD instructions for faster distance calculations.
MDAnalysis/cookiecutter-mdakit
Cookiecutter for Python packages based on MDAnalysis
MDAnalysis/imd-workshop-2024
Materials for the virtual 2024 MDAnalysis IMD streaming workshop.
MDAnalysis/mdahole2
An MDAKit implementing a Python interface for the HOLE program.
MDAnalysis/waterdynamics
Analysis of water dynamics in molecular dynamics trajectories and water interactions with other molecules.
MDAnalysis/MDAnalysisWorkshop-Intermediate1Day
Materials for 1-day intermediate workshop
MDAnalysis/RDKitConverter-benchmark
Benchmark for the RDKitConverter's inferring of bond orders and charges
MDAnalysis/benchmarks
Performance benchmarks of MDAnalysis provided by ASV.
MDAnalysis/mda-xdrlib
Stand-alone XDRLIB module (from cpython 3.10.8)
MDAnalysis/mdanalysis-compatible-python
MDAnalysis/mdanalysis-sphinx-theme
The official MDAnalysis Sphinx documentation theme.
MDAnalysis/UGM2024
Materials for the 2024 MDAnalysis User Group Meeting
MDAnalysis/mda-openbabel-converter
MDAnalysis-OpenBabel Converter
MDAnalysis/mdaencore
Ensemble overlap comparison software for molecular data.
MDAnalysis/branding
Resources for MDAnalysis branding
MDAnalysis/helanal
A package to characterise the geometry of protein helicies.
MDAnalysis/mdakit-cookie
MDAnalysis/omnireader
MDAnalysis/PathSimAnalysis
An MDAKit that calculates the geometric similarity of molecular dynamics trajectories using path metrics such as the Hausdorff or Fréchet distances.
MDAnalysis/pypi-deployment
Reusable github action to package, deploy and and check code to PyPi & TestPyPi