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.
J. Chem. Theory Comput., 2018, 14 (4), pp 2180–2197 Jaehyeok Jin and Gregory A. Voth Interfacial systems are fundamentally important in many processes. However, constructing coarse-grained (CG) models for such systems is a significant challenge Read more…