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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Detalles Bibliográficos
Autores principales: Götz, Andreas W., Williamson, Mark J., Xu, Dong, Poole, Duncan, Le Grand, Scott, Walker, Ross C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2012
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3348677/
https://www.ncbi.nlm.nih.gov/pubmed/22582031
http://dx.doi.org/10.1021/ct200909j

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3348677/
https://www.ncbi.nlm.nih.gov/pubmed/22582031
http://dx.doi.org/10.1021/ct200909j

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