KDE-Based Coarse-graining of Semicrystalline Systems with Correlated Three-body Intramolecular Interaction

Jianlan Ye, Vipin Agrawal, Minghao Liu +2

We present an extension to the iterative Boltzmann inversion method to generate coarse-grained models with three-body intramolecular potentials that can reproduce correlations in s…