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Mapping the Drude polarizable force field onto a multipole and induced dipole model
The induced dipole and the classical Drude oscillator represent two major approaches for the explicit inclusion of electronic polarizability into force field-based molecular modeling and simulations. In this work, we explore the equivalency of these two models by comparing condensed phase properties...
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| Publicado no: | J Chem Phys |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5459616/ https://ncbi.nlm.nih.gov/pubmed/29096511 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4984113 |
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