Abstract
We show that the relative entropy, , suggests a fundamental indicator of the success of multiscale studies, in which coarse-grained (CG) models are linked to first-principles (FP) ones. We demonstrate that inherently measures fluctuations in the differences between CG and FP potential energy landscapes, and develop a theory that tightly and generally links it to errors associated with coarse graining. We consider two simple case studies substantiating these results, and suggest that has important ramifications for evaluating and designing coarse-grained models.
- Received 28 April 2010
DOI:https://doi.org/10.1103/PhysRevE.81.060104
©2010 American Physical Society