Schedule Jun 07, 2012
Coarse-graining Entropy, Forces, and Structure
William Noid (Penn State Univ.)

I will discuss our recent work on inferring coarse-grained interaction potentials from structural information and establishing connections between both force- and structure-based approaches to multiscale modeling. I will demonstrate that the multiscale coarse-graining (MS-CG) force-based approach can be applied without force information via a generalization of the Yvon-Born- Green (g-YBG) theory and that the MS-CG method can also be re-expressed within an information theoretic framework, in analogy to the relative entropy structure-based approach. In addition, I will demonstrate that mean forces provide a key connection between the g-YBG theory and iterative structure-based methods, such as Iterative Boltzmann Inversion.

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