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Treating electrostatics with Wolf summation in combined quantum mechanical and molecular mechanical simulations
The Wolf summation approach [D. Wolf et al., J. Chem. Phys. 110, 8254 (1999)], in the damped shifted force (DSF) formalism [C. J. Fennell and J. D. Gezelter, J. Chem. Phys. 124, 234104 (2006)], is extended for treating electrostatics in combined quantum mechanical and molecular mechanical (QM/MM) mo...
Shranjeno v:
| izdano v: | J Chem Phys |
|---|---|
| Main Authors: | , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
AIP Publishing LLC
2015
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4636498/ https://ncbi.nlm.nih.gov/pubmed/26547162 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4934880 |
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