Description
MDAnalysis (https://www.mdanalysis.org) is one of the most widely used open-source Python libraries for molecular simulation analysis, with applications ranging from understanding the interaction of drugs with proteins to the design of novel materials. With over 200 contributors and 18 years of development, MDAnalysis has established a mature, stable API and a broad user community. Here we present the current status of the library’s capabilities as it approaches its next major release. We also detail ongoing work to address modern challenges in the ever-evolving landscape of molecular simulation, such as handling increasingly large simulation datasets and meeting the tenets of FAIR.