Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
HOOMD-blue is a general purpose particle simulation toolkit. It performs hard particle Monte Carlo simulations of a variety of shape classes, and molecular dynamics simulations of particles with a range of pair, bond, angle, and other potentials. HOOMD-blue runs fast on NVIDIA GPUs, and can scale across thousands of nodes. For more information, see the HOOMD-blue website.
HOOMD-blue binaries are available in the glotzerlab-software Docker/Singularity images and for Linux and macOS via the hoomd package on conda-forge. See the Installation Guide for instructions on installing HOOMD-blue or compiling from source.
HOOMD-blue job scripts are Python scripts. You can control system initialization, run protocols, analyze simulation data, or develop complex workflows all with Python code in your job.