We report on a new approach for deriving coarse-grained intermolecular forces that retains the frictional contribution that is often discarded by conventional coarse-graining methods. The approach is tested for water and an aqueous glucose solution, and the results from the new implementation for coarse-grained molecular dynamics simulation show remarkable agreement with the dynamics obtained from reference all-atom simulations. The agreement between the structural properties observed in the coarse-grained and all-atom simulations is also preserved. We discuss how this approach may be applied broadly to any existing coarse-graining method where the coarse-grained models are rigorously derived from all-atom reference systems.
|Journal||Journal of Chemical Physics|
|State||Published - Nov 7 2014|
Bibliographical notePublisher Copyright:
© 2014 AIP Publishing LLC.
ASJC Scopus subject areas
- Physics and Astronomy (all)
- Physical and Theoretical Chemistry