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Abstract

When filming a movie, capturing the essence of a story goes beyond still shots of key scenes. Imagine trying to understand the plot of a movie by only looking at a single frame of the opening scene and another of the closing scene. To appreciate the story, you need the whole film reel, complete with scenes, dialogue, and the actions that bring the story to life. Molecular dynamics simulations are like "movies" of biomolecular systems, allowing scientists to watch complex dynamics with atomic-level detail. In this work, we address the unique challenges that creating and analyzing these movies presents.

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