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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: | , , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
AIP Publishing LLC
2014
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| 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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