Abstract
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.
Original language | English |
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Article number | 174107 |
Journal | Journal of Chemical Physics |
Volume | 141 |
Issue number | 17 |
DOIs | |
State | Published - Nov 7 2014 |
Bibliographical note
Publisher Copyright:© 2014 AIP Publishing LLC.
ASJC Scopus subject areas
- Physics and Astronomy (all)
- Physical and Theoretical Chemistry