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Automated Optimization of Potential Parameters

An algorithm and software to refine parameters of empirical energy functions according to condensed phase experimental measurements are discussed. The algorithm is based on sensitivity analysis and local minimization of the differences between experiment and simulation as a function of potential par...

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Detalhes bibliográficos
Main Authors: Michele, Di Pierro, Ron, Elber
Formato: Artigo
Idioma:Inglês
Publicado em: 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3763866/
https://ncbi.nlm.nih.gov/pubmed/24015115
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400313n
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