作者
Svenja J Wörner, Tristan Bereau, Kurt Kremer, Joseph F Rudzinski
发表日期
2019/12/28
期刊
The Journal of Chemical Physics
卷号
151
期号
24
页码范围
244110
出版商
AIP Publishing
简介
Coarse-grained (CG) models are often parameterized to reproduce one-dimensional structural correlation functions of an atomically detailed model along the degrees of freedom governing each interaction potential. While cross correlations between these degrees of freedom inform the optimal set of interaction parameters, the correlations generated from the higher-resolution simulations are often too complex to act as an accurate proxy for the CG correlations. Instead, the most popular methods determine the interaction parameters iteratively while assuming that individual interactions are uncorrelated. While these iterative methods have been validated for a wide range of systems, they also have disadvantages when parameterizing models for multicomponent systems or when refining previously established models to better reproduce particular structural features. In this work, we propose two distinct approaches …
引用总数
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