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Accelerating Molecular Dynamic Simulation on Graphics Processing Units
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DOI：10.1002/jcc.21209.png)
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Abstract
En 中文
We describe it complete implementation of all-atom protein molecular dynamics running entirely on a graphics processing unit (GPU). including all standard force field terms, integration. constraints, and implicit solvent. We discuss the design of our algorithms and important optimizations needed to fully take advantage of a GPU. We evaluate its performance. and show that it can be more than 700 times faster than a conventional implementation running on a single CPU core. (C) 2009 Wiley Periodicals, Inc. J Comput Client 30: 864-872, 2009
Keywords:
GPU
molecular dynamics
implicit solvent
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