OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation

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• 作者：Peter Eastman ; Mark S. Friedrichs ; John D. Chodera ; Randall J. Radmer ; Christopher M. Bruns ; Joy P. Ku ; Kyle A. Beauchamp ; Thomas J. Lane ; Lee-Ping Wang ; Diwakar Shukla ; Tony Tye ; Mike Houston ; Timo Stich ; Christoph Klein ; Michael R. Shirts ; Vijay S. Pande
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2013
• 出版时间：January 8, 2013
• 年：2013
• 卷：9
• 期：1
• 页码：461-469
• 全文大小：323K
• 年卷期：v.9,no.1(January 8, 2013)
• ISSN：1549-9626

文摘

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.