计算生物学中的高性能计算（Ⅰ）—分子动力学

摘要/Abstract

摘要：

分子动力学是高性能计算应用的重要领域，大量的高性能计算资源或机时被用于分子动力学模拟。描述了分子动力学的计算方法和特点，包括常用并行算法、性能改进方式等，介绍了常用的分子动力学大规模并行计算软件及其功能特性，最后展望了分子动力学模拟的发展与挑战。

关键词: 高性能计算应用, 分子动力学, 计算生物学

Abstract:

Molecular dynamics is one important area of high performance computing applications.Lots of high performance computing resources or computing cycles are allocated to molecular dynamics simulations.The computing methods and features of molecular dynamics,including commonly used parallel algorithms and performance improvement approaches,are described. Several most often used massively parallel simulation softwares in molecular dynamics and their features are introduced. Finally, the developments and challenges of molecular dynamics simulations are viewed.

Key words: high performance computing application;molecular dynamics;computational biology

王涛. 计算生物学中的高性能计算（Ⅰ）—分子动力学[J]. J4, 2014, 36(12): 2242-2250.

WANG Tao. High performance computing in
computational biology (Ⅰ) —molecular dynamics [J]. J4, 2014, 36(12): 2242-2250.

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