HOOMD-blue: A Python package for high-performance molecular dynamics and hard particle Monte Carlo simulations
HOOMD-blue: A Python package for high-performance molecular dynamics and hard particle Monte Carlo simulations
复制标题
DOI：
10.1016/j.commatsci.2019.109363
复制
发表时间：
2020-02-15
影响因子：
3.3
通讯作者：
Glotzer, Sharon C.
中科院分区：
文献类型：
--
作者：
Anderson, Joshua A.;Glaser, Jens;Glotzer, Sharon C.
HOOMD-blue是一个粒子模拟引擎，专为纳米和胶体尺度的分子动力学和硬粒子蒙特卡罗模拟而设计。它自2007年3月以来一直在积极开发，并自2008年8月以来开放源代码。HOOMD-blue是一个Python包，具有高性能的C++/CUDA后端，我们从头开始构建用于GPU加速。Python界面允许用户将联合收割机HOOMD-blue与Python生态系统中的其他包结合起来，以创建仿真和分析工作流。我们采用软件工程实践来开发、测试、维护和扩展代码。
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.