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A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations
In a previous work [Pan et al., Molecules 23, 2500 (2018)], a charge projection scheme was reported, where outer molecular mechanical (MM) charges [>10 Å from the quantum mechanical (QM) region] were projected onto the electrostatic potential (ESP) grid of the QM region to accurately and efficien...
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| Yayımlandı: | J Chem Phys |
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| Asıl Yazarlar: | , , , , , |
| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
AIP Publishing LLC
2021
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| Konular: | |
| Online Erişim: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7808763/ https://ncbi.nlm.nih.gov/pubmed/33445891 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0038120 |
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