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Add Tutorial for Analyzing MD Trajectories Using Deeptime

Open JilsyXavier opened this issue 2 weeks ago • 1 comments

This pull request adds a Jupyter Notebook tutorial (md_trajectory_tutorial.ipynb) demonstrating how to analyze molecular dynamics (MD) trajectories using Deeptime library. The tutorial covers loading trajectories, performing Time-lagged Independent Component Analysis (TICA), and visualizing results. Changes Made

  • Added md_trajectory_tutorial.ipynb with detailed instructions and code examples.
  • Included explanations and comments throughout the notebook for clarity. Purpose The purpose of this pull request is to provide a comprehensive guide for users interested in leveraging Deeptime for MD trajectory analysis. This tutorial enhances the repository's documentation and educational resources.

Checklist

  • Verified functionality of code examples.
  • Checked formatting and readability of the tutorial.

Author : Jilsy Xavier [email protected]

JilsyXavier avatar Jun 28 '24 09:06 JilsyXavier