OpenMM 4：一个用于高性能分子模拟的可重复使用、可扩展、与硬件无关的库。
OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation.
作者信息
Eastman Peter, Friedrichs Mark S, Chodera John D, Radmer Randall J, Bruns Christopher M, Ku Joy P, Beauchamp Kyle A, Lane Thomas J, Wang Lee-Ping, Shukla Diwakar, Tye Tony, Houston Mike, Stich Timo, Klein Christoph, Shirts Michael R, Pande Vijay S
机构信息
Department of Bioengineering, Stanford University, Stanford, CA 94035.
出版信息
J Chem Theory Comput. 2013 Jan 8;9(1):461-469. doi: 10.1021/ct300857j. Epub 2012 Oct 18.
Abstract
OpenMM is a software toolkit for performing molecular simulations on a range of high performance computing architectures. It is based on a layered architecture: the lower layers function as a reusable library that can be invoked by any application, while the upper layers form a complete environment for running molecular simulations. The library API hides all hardware-specific dependencies and optimizations from the users and developers of simulation programs: they can be run without modification on any hardware on which the API has been implemented. The current implementations of OpenMM include support for graphics processing units using the OpenCL and CUDA frameworks. In addition, OpenMM was designed to be extensible, so new hardware architectures can be accommodated and new functionality (e.g., energy terms and integrators) can be easily added.
摘要
OpenMM是一个用于在一系列高性能计算架构上进行分子模拟的软件工具包。它基于分层架构：较低层充当可被任何应用程序调用的可重用库，而较高层则构成运行分子模拟的完整环境。库API对模拟程序的用户和开发者隐藏了所有特定于硬件的依赖项和优化：它们可以在实现了该API的任何硬件上无需修改即可运行。OpenMM的当前实现包括使用OpenCL和CUDA框架对图形处理单元的支持。此外，OpenMM设计为可扩展的，因此可以适应新的硬件架构，并且可以轻松添加新功能（例如，能量项和积分器）。
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