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A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations
A new method to account for long range electrostatic contributions is proposed and implemented for quantum mechanics/molecular mechanics long range electrostatic correction (QM/MM-LREC) calculations. This method involves the use of the minimum image convention under periodic boundary conditions and...
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| Gepubliceerd in: | J Chem Phys |
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| Hoofdauteurs: | , , |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
AIP Publishing LLC
2015
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| Onderwerpen: | |
| Online toegang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4514725/ https://ncbi.nlm.nih.gov/pubmed/26233103 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4926652 |
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