HOOMD-blue: A Python package for high-performance molecular dynamics and hard particle Monte Carlo simulations

JA Anderson and J Glaser and SC Glotzer, COMPUTATIONAL MATERIALS SCIENCE, 173, 109363 (2020).

DOI: 10.1016/j.commatsci.2019.109363

HOOMD-blue is a particle simulation engine designed for nano- and colloidal-scale molecular dynamics and hard particle Monte Carlo simulations. It has been actively developed since March 2007 and available open source since August 2008. HOOMD-blue is a Python package with a high performance C++/CUDA backend that we built from the ground up for GPU acceleration. The Python interface allows users to combine HOOMD-blue with other packages in the Python ecosystem to create simulation and analysis workflows. We employ software engineering practices to develop, test, maintain, and expand the code.

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