MDAnalysis

MDAnalysis is a Python library for the analysis of computer simulations of many-body systems at the molecular scale, spanning use cases from interactions of drugs with proteins to novel materials. It is written by scientists for scientists and is used for cutting edge research in biophysics, chemistry, soft-matter physics, and materials research around the world in academia and national research labs. MDAnalysis strives to be highly interoperable and hence a growing number of projects use MDAnalysis as their foundational library or integrate it. The MDAnalysis project uses an open governance model and is fiscally sponsored by NumFOCUS (https://numfocus.org/). Consider making a tax-deductible donation to help the project pay for developer time, professional services, travel, workshops, and a variety of other needs (https://numfocus.org/donate-to-mdanalysis).