Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 173, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2019.109363
Keywords
Python; Molecular dynamics; Monte Carlo; Molecular simulation; GPU; CUDA
Categories
Funding
- National Science Foundation [DMR-0426597, ACI-1053575]
- DOE through the Ames lab [DE-AC02-07CH11358]
- DOD/ASD (RE) [N00244-09-1-0062]
- National Science Foundation, Division of Materials Research Award [DMR 1409620]
- National Science Foundation (XSEDE award) [DMR 140129]
- [DE-AC05-00OR22725]
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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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