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The Ambient-Potential Composite Ewald Method for Ab Initio QM/MM Molecular Dynamics Simulation
A new approach for performing Particle Mesh Ewald in ab initio QM/MM simulations with extended atomic orbital basis sets is presented. The new approach, the Ambient-Potential Composite Ewald Method (CEw), does not perform the QM/MM interaction with Mulliken charges nor electrostatically fit charges....
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4907809/ https://ncbi.nlm.nih.gov/pubmed/27171914 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00198 |
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