Coarse-grained simulation using multipolar force field model

This paper presents a coarse-grained molecular simulation for fullerenes based on a multipolar expansion method developed previously. The method is enabled by the construction of transferable united atoms potentials that approximate the full atomistic intermolecular interactions, as obtained from ab initio electronic structure calculations supplemented by empirical force fields and experimental data, or any combination of the above. The resultant series contains controllable moment tensors that permit to estimate the errors and approaches the all-atom intermolecular potential as the expansion of order increases. We can compute the united atoms potentials very efficiently with a few interaction moment tensors to implement parallel algorithm on molecular interaction. Our simulations describe the mechanism for the interactions of fullerenes and produce excellent agreement with benchmark fully atomistic molecular dynamics simulations.