Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

We present an implementation of generalized Born implicit solvent all-atom classical molecular dynamics (MD) within the AMBER program package that runs entirely on CUDA enabled NVIDIA graphics processing units (GPUs). We discuss the algorithms that are used to exploit the processing power of the GPU...

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Bibliographic Details
Main Authors: Götz, Andreas W., Williamson, Mark J., Xu, Dong, Poole, Duncan, Le Grand, Scott, Walker, Ross C.
Format: Online
Language:English
Published: American Chemical Society 2012
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3348677/

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3348677/

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