MDAnalysis
NumFOCUS Sponsored Project since 2020MDAnalysis 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 widely used in the scientific community and is written by scientists for scientists.
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Industry
Higher Education Research & Teaching
Language
Python
Features
Data Wrangling, Big Data, High Performance Computing, Numerical Computing, Subject Area Libraries
The goal of MDAnalysis is to make it easy for users to analyze data that are produced by simulations (primarily molecular dynamics simulations) that run on some of the largest supercomputers in the world. MDAnalysis accomplishes this goal by providing a toolkit of programming building blocks that provide an abstract Python interface to the simulation data — agnostic of the specific simulation package that produced it — that lends itself to interactive data exploration and rapid prototyping but is also a robust foundational library that can form the basis for new computational tools.
MDAnalysis is a project 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.
