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Exploring optimization strategies for improving explicit water models: Rigid n-point model and polarizable model based on Drude oscillator
Rigid n-point water models are widely used in atomistic simulations, but have known accuracy drawbacks. Increasing the number of point charges, as well as adding electronic polarizability, are two common strategies for accuracy improvements. Both strategies come at considerable computational cost, w...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Public Library of Science
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6855648/ https://www.ncbi.nlm.nih.gov/pubmed/31725740 http://dx.doi.org/10.1371/journal.pone.0224991 |