Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods

Abstract: In this paper, we report a detailed comparison between the popularly used cutoff and Particle Mesh Ewald (PME) methods in terms of the time complexity and the energy convergence of the long-range electrostatic and van der Waals interaction calculations. For the comparison, we performed var...

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Detalhes bibliográficos
Main Authors: Chang-Guo Zhang, Jaroslav KoÄÂa, Radka Svobodová Vařeková
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI AG 2004-04-01
Colecção:International Journal of Molecular Sciences
Assuntos:
Van der Waals energy
electrostatic energy
convergence of energy
PME
cutoff method
Acesso em linha:http://www.mdpi.com/1422-0067/5/4/154/
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