Christoph Junghans and Sikandar Mayashak
Los Alamos National Laboratory
University of Illinois at Urbana Champaign
junghans at
symashayak at

Coarse-grained potentials for confined water from relative entropy minimization in VOTCA

In this talk, we show an example of relative entropy-based coarse-graining for confined water system. Due to the inherent inhomogeneity of confined water system and water's ability to form directional hydrogen bonds, development of coarse-grained potentials for confined water is a formidable task. Here, we use relative entropy minimization technique to optimize CG potentials for confined water at various thermodynamic states. We found that the relative entropy-based CG water model accurately predicts the structure of confined water. The optimized CG potentials, however, depend on the thermodynamic state and are not transferable to different thermodynamic states.