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Relative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA

Fig 2

Comparisons of the CG potentials and RDFs of methanol-water: Mixture at different methanol mole fractions, X = 0.062,0.5,0.938 are shown.

Arrow indicates the direction of increasing X. All methods fit the target RDF very well for all mole fractions.

Fig 2

doi: https://doi.org/10.1371/journal.pone.0131754.g002