Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations

29 Nov 2019 Woerner Svenja J. Bereau Tristan Kremer Kurt Rudzinski Joseph F.

Coarse-grained (CG) models are often parametrized 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... (read more)

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