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An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

Next-generation molecular force fields deliver accurate descriptions of non-covalent interactions by employing more elaborate functional forms than their predecessors. Much work has been dedicated to improving the description of the electrostatic potential (ESP) generated by these force fields. A co...

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Hlavní autoři: Simmonett, Andrew C., Pickard, Frank C., Schaefer, Henry F., Brooks, Bernard R.
Médium: Artigo
Jazyk:Inglês
Vydáno: AIP Publishing LLC 2014
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC4032441/
https://ncbi.nlm.nih.gov/pubmed/24832247
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4873920
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