Understanding Missing Entropy in Coarse-Grained Systems: Addressing Issues of Representability and Transferability.

ABSTRACT: Coarse-grained (CG) models facilitate efficient simulation of complex systems by integrating out the atomic, or fine-grained (FG), degrees of freedom. Systematically derived CG models from FG simulations often attempt to approximate the CG potential of mean force (PMF), an inherently multidimensional and many-body quantity, using additive pairwise contributions. However, they currently lack fundamental principles that enable their extensible use across different thermodynamic state points, i.e., transferability. In this work, we investigate the explicit energy-entropy decomposition of the CG PMF as a means to construct transferable CG models. In particular, despite its high-dimensional nature, we find for liquid systems that the entropic component to the CG PMF can similarly be represented

SUBMITTER: Jin J 

PROVIDER: S-EPMC6782054 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature