glotzerlab/hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

What it solves

HOOMD-blue is a general-purpose particle simulation toolkit designed to model the behavior of particle systems. It specifically addresses the need for high-performance simulations of hard particle Monte Carlo and molecular dynamics, particularly for the soft matter research community.

How it works

The package is implemented as a Python package that can execute simulations on either CPUs or GPUs. It supports two primary simulation methods:

  • Hard Particle Monte Carlo: Simulates a variety of shape classes of hard particles.
  • Molecular Dynamics: Simulates particles using a range of pair, bond, angle, and other potentials.

Who it’s for

It is primarily targeted at researchers in the soft matter community, though its general nature allows it be used by anyone performing particle simulations.

Highlights

  • Hardware Acceleration: Runs on both CPUs and GPUs for increased performance.
  • Flexible Potentials: Supports a wide range of molecular dynamics potentials including pair, bond, and angle potentials.
  • Conda-forge availability: Easy installation via conda-forge.
  • Python API: Provides a comprehensive Python API for setting up and run simulations.

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