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Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
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Citing HOOMD conda-forge conda-forge Downloads CircleCI Read the Docs Contributors License

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 as containers (Docker Hub, Singularity Hub) 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.

Job scripts

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.

Here is a simple example:

import hoomd
from hoomd import md

# Create a 10x10x10 simple cubic lattice of particles with type name A
hoomd.init.create_lattice(, type_name='A'), n=10)

# Specify Lennard-Jones interactions between particle pairs
nl = md.nlist.cell()
lj = md.pair.lj(r_cut=3.0, nlist=nl)
lj.pair_coeff.set('A', 'A', epsilon=1.0, sigma=1.0)

# Integrate at constant temperature
md.integrate.mode_standard(dt=0.005), kT=1.2, seed=4)

# Run for 10,000 time steps

Save this script as and run it with python (or singularity exec software.simg python3 if using Singularity containers).

Change log


Contributing to HOOMD-blue

Contributions are welcomed via pull requests. Please report bugs and suggest feature enhancements via the issue tracker. See for more information.

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