• Insights

Published on November 8, 2022 by rheocube


The specifics of how to coarse grain a system are highly challenging. Most academic lines of inquiry target specific systems, and force fields are rarely transferable to other systems or physical properties without reparameterization. Other issues include the difficulty of automating bead selection.

A popular force field and coarse graining scheme is the SDK force field (authors Shinoda, DeVane and Klein). The resulting visualizations of surfactant behaviors are shown to be remarkably accurate in reproducing experimentally observed phase behavior at room temperature.

The main advantage of the SDK force field for RheoCube is the definition of beads in terms of unambiguous collections of atoms. In this white paper, we discuss how this database of beads lets us automate coarse graining, and hence directly apply the force field to a broad range of possible molecules.

Find out more about how this works by downloading the whitepaper.