Multiscale Coarse-Graining

The multiscale coarse-graining (MSCG) methodology provides a systematic, bottom-up way to calculate effective CG interactions based on rigorous statistical mechanics. It seeks to approximate the many-body potential of mean force by variationally minimizing the difference between CG forces and the mapped fine-grained reference forces (a.k.a, “force matching”). This method is related to liquid state theory and the Yvon-Born-Green equation. The code implementing the MSCG methodology is available for download here as a Python package.

 

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