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Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model
A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. The protocol uses an automated procedure, ForceBalance, to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimentally obtained data for a variety...
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| Izdano u: | J Phys Chem B |
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| Glavni autori: | , , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2015
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4772747/ https://ncbi.nlm.nih.gov/pubmed/25683601 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp510896n |
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