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Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the k...

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Detalhes bibliográficos
Publicado no:J Chem Phys
Main Authors: Hardy, David J., Wolff, Matthew A., Xia, Jianlin, Schulten, Klaus, Skeel, Robert D.
Formato: Artigo
Idioma:Inglês
Publicado em: AIP Publishing LLC 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4808071/
https://ncbi.nlm.nih.gov/pubmed/27004867
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4943868
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