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

被引：361
|
作者：
Anderson, Joshua A. [1 ]
Glaser, Jens [1 ]
Glotzer, Sharon C. [1 ,2 ,3 ]
机构：
[1] Univ Michigan, Dept Chem Engn, Ann Arbor, MI 48109 USA
[2] Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA
[3] Univ Michigan, Biointerfaces Inst, Ann Arbor, MI 48109 USA
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2020年 / 173卷 / 173期
基金：
美国国家科学基金会;
关键词：
!text type='Python']Python[!/text; Molecular dynamics; Monte Carlo; Molecular simulation; GPU; CUDA; NONITERATIVE MATRIX-METHOD; PHASES;
D O I：
10.1016/j.commatsci.2019.109363
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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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页数：6
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