MDAnalysis's repositories
WorkshopPrace2021
Materials for the 2021 PRACE Workshop @ SurfSARA
GridDataFormats
GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.
MDAPackmol
MDAnalysis wrapper around Packmol
WorkshopHackathon2018
Materials, issues and things for the 2018 Workshop and Hackathon
RotamerConvolveMD
Analysis of molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments.
binder-notebook
Notebooks for interactive use on https://mybinder.org/
RDKitConverter-benchmark
Benchmark for the RDKitConverter's inferring of bond orders and charges
mdakits-whitepaper
MDAKits whitepaper (LaTeX sources).
MDAnalysisSandbox
testing reporsitory for workshops
binder-env-userguide
Binder environment of the User Guide
mdanalysis-sphinx-theme
The official MDAnalysis Sphinx documentation theme.
SPIDAL-MDAnalysis-Midas-tutorial
Tutorial for SPIDAL presentation at workshop, showing how to use Midas radical.pilot to analyze an ensemble of MD trajectories with Path Similarity Analysis (as implemented in MDAnalysis).
docsearch-configs
DocSearch - Configurations
griddataformats-feedstock
A conda-smithy repository for griddataformats.
mdanalysis-feedstock
A conda-smithy repository for mdanalysis.
mdanalysistests-feedstock
A conda-smithy repository for mdanalysistests.
mmtf-python-feedstock
A conda-smithy repository for mmtf-python.
pmda-feedstock
A conda-smithy repository for pmda.
pypi-deployment
Reusable github action to package, deploy and and check code to PyPi & TestPyPi
scipy_proceedings
SciPy conference proceedings: MDAnalysis paper