Some of the key features of MDAnalysis that make it suitable for Catalysis research include:
Trajectory Analysis: The ability to read and analyze trajectories from various MD simulation software. Atom Selection: Flexible and powerful ways to select atoms based on various criteria. Visualization: Integration with visualization tools to create informative visuals of molecular structures and dynamics. Interoperability: Compatibility with other Python libraries like NumPy, SciPy, and Matplotlib for advanced data analysis and plotting. Parallel Processing: Support for parallel processing to handle large datasets efficiently.
