Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers

Massively parallel computers now permit the molecular dynamics (MD) simulation of multi-million atom systems on time scales up to the microsecond. However, the subsequent analysis of the resulting simulation trajectories has now become a high performance computing problem in itself. Here, we present...

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Vydané v:	Computer physics communications Ročník 183; číslo 7; s. 1491 - 1501
Hlavní autori:	Lindner, Benjamin, Smith, Jeremy C.
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States Elsevier B.V 01.07.2012 Elsevier
Predmet:	Computer Science Massively parallel Molecular dynamics Neutron Physics Scattering X-ray Molecular dynamics X-ray Massively parallel Neutron Scattering
ISSN:	0010-4655, 1879-2944
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