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Flowchart: The process of building a polarizable Drude water model.

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posted on 2019-11-14, 18:43 authored by Yeyue Xiong, Alexey V. Onufriev

Flowchart: The process of building a polarizable Drude water model.

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Exploring optimization strategies for improving explicit water models: Rigid n-point model and polarizable model based on Drude oscillator
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point water models4- point polarizable modelswater dimeraccuracy water modelreference multipole moments3- point polarizable model out-performscharge distributionab initio referencefuture development effortsaccuracy improvementsExploring optimization strategiespoint water modelRigid n-point model

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