Introduction

hoomd-rs is a collection of Rust crates that implement particle simulations and related methods. It performs Monte Carlo simulations of hard shapes and interacting particles (both isotropic and anisotropic) as well as molecular dynamics simulations with a variety of particle interaction. hoomd-rs provides public APIs for vector math, geometric primitives, spatial data structures, energy calculations, and all other components of the simulation that users can employ in their own analysis and simulation methods. You can use hoomd-rs to create real-time interactive visualizations of simulations, execute long-running simulations in batch mode on high performance computing resources, and analyze the results of those simulations.

hoomd-rs is the spiritual successor to the Python package HOOMD-blue. While the two share many common features, hoomd-rs provides many capabilities that HOOMD-blue cannot, such as:

• Custom per-particle attributes.
• Custom particle interactions that can depend on custom per-particle attributes.
• Custom vector representations, including curved spaces.
• Custom MC trial moves and acceptance criteria.
• Custom simulation box geometries (including non-periodic simulation boxes).
• Custom visual representations of simulation elements.
• Build native command line applications on Linux, macOS, and Windows.
• Run real-time interactive simulations on desktop platforms or embedded in a web page.

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