Developing coarse-grained force fields for cis-poly(1,4-butadiene) from the atomistic simulation

Computational methods are described and applied to study how to develop coarse-grained force fields for cis-poly(1,4-butadiene) from the atomistic simulation. We developed an iterative method for potential inversion from distribution functions for the polymer systems. Then, we analyzed the static character and dynamic character from atomistic simulation and coarse-grained (CG) simulation as a simple application, the results also testified the coarse-grained modeling is effective.