https://github.com/mdanalysis/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).
https://github.com/mdanalysis/spidal-mdanalysis-midas-tutorial

mdanalysis python science spidal tutorial

Last synced: 14 days ago
JSON representation

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).

• Host: GitHub
• URL: https://github.com/mdanalysis/spidal-mdanalysis-midas-tutorial
• Owner: MDAnalysis
• License: bsd-3-clause
• Created: 2017-02-03T08:32:57.000Z (almost 8 years ago)
• Default Branch: master
• Last Pushed: 2020-08-19T19:17:15.000Z (over 4 years ago)
• Last Synced: 2024-10-29T17:33:17.349Z (22 days ago)
• Topics: mdanalysis, python, science, spidal, tutorial
• Language: Python
• Homepage: https://www.mdanalysis.org/SPIDAL-MDAnalysis-Midas-tutorial/
• Size: 3.47 MB
• Stars: 1
• Watchers: 5
• Forks: 2
• Open Issues: 3
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

        
# SPIDAL Tutorial: MDAnalysis with Midas/radical.pilot

The

[tutorial](http://www.mdanalysis.org/SPIDAL-MDAnalysis-Midas-tutorial/)

will showcase how to use Midas with

[radical.pilot](http://radical-cybertools.github.io/radical-pilot/) to

parallelize the analysis of an ensemble of macromolecular transition

paths with Path Similarity Analysis (PSA)

[Seyler et al, PLoS Comp Biol 11 (2015), [e1004568](http://doi.org/10.1371/journal.pcbi.1004568)]

as implemented in the [MDAnalysis](http://mdanalysis.org) library.

Start the [**SPIDAL MDAnalysis Midas tutorial**](http://www.mdanalysis.org/SPIDAL-MDAnalysis-Midas-tutorial/)