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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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Main Authors: | , |
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Formato: | Artigo |
Idioma: | Inglês |
Publicado em: |
2013
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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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