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

被引：418

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

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.

引用

页数：6

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