Characteristics of parameter reduction in multiscale simulations of polymer chains

The wavelet-accelerated Monte Carlo (WAMC) framework, for the study of molecular sytems with self-similar behaviors, such as lattice models and polymers was developed. The basic principle underlying the WAMC framwork is that behavior of small fragments of a much larger simulation can be used to construct the coarse-grained degrees of freedom necessary to simulate the whole system. A detailed simulation on a small portion of the overall system, including all atomistic interactions on the relevant length scales was performed to construct the coarse-grained model. In the development of coarse-grained models, it was discovered that the coarse-grained degrees of freedom, bond lengths, bond angles, and torsion angles have distributions.