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Systematic Improvement of a Classical Molecular Model of Water
We report the iAMOEBA (i.e. “inexpensive AMOEBA”) classical polarizable water model. iAMOEBA uses a direct approximation to describe electronic polarizability, which reduces the computational cost relative to a fully polarizable model such as AMOEBA. The model is parameterized using ForceBalance, a...
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| Glavni autori: | , , , , , , , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2013
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3770532/ https://ncbi.nlm.nih.gov/pubmed/23750713 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp403802c |
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