Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units

[Image: see text] The accelerated molecular dynamics (aMD) method has recently been shown to enhance the sampling of biomolecules in molecular dynamics (MD) simulations, often by several orders of magnitude. Here, we describe an implementation of the aMD method for the OpenMM application layer that...

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Detalles Bibliográficos
Autores principales: Lindert, Steffen, Bucher, Denis, Eastman, Peter, Pande, Vijay, McCammon, J. Andrew
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2013
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3948463/
https://www.ncbi.nlm.nih.gov/pubmed/24634618
http://dx.doi.org/10.1021/ct400514p

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3948463/
https://www.ncbi.nlm.nih.gov/pubmed/24634618
http://dx.doi.org/10.1021/ct400514p

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