Cross-correlation corrected friction in (generalized) Langevin models

We propose a route for parameterizing isotropic (generalized) Langevin [(G)LE] thermostats with the aim to correct dynamics of coarse-grained (CG) models pairwise conservative interactions. The approach is based on Mori–Zwanzig formalism and derives memory kernels from Q-projected time correlation functions. Bottom-up informed (GLE LE) CG star-polymer melt are investigated, it demonstrated that inclusion in simulation leads predictions polymer diffusion quantitative agreement fine-grained simulations. Interestingly, effects observed diffusive regime. demonstrate previously neglected cross-correlations between “irrelevant” degree freedom important lie at origin shortcomings previous