The CUMULUS coarse graining method: transferable potentials for water and solutes.

Abstract

Molecular dynamics (MD) simulations are an important tool for studying various interesting phenomena in nature at the molecular level. To allow molecular simulation methods to be applied to larger systems and for longer time scales, coarse grained (CG) models have been developed in which groups of atoms are represented by a single coarse grained particle… (More)
DOI: 10.1021/jp201975m

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