We propose a route for parameterizing isotropic (generalized) Langevin [(G) LE] thermostats
with the aim to correct the dynamics of coarse-grained (CG) models with pairwise
conservative interactions. The approach is based on the Mori–Zwanzig formalism and
derives the memory kernels from Q-projected time correlation functions. Bottom-up informed
(GLE and LE) thermostats for a CG star-polymer melt are investigated, and it is
demonstrated that the inclusion of memory in the CG simulation leads to predictions of …

The development of dynamically consistent coarse-grained models for molecular
simulations is often based on generalized Langevin equations, motivated by the application
of the projection operator formalism (Mori–Zwanzig theory). While Mori's projection operator
yields linear generalized Langevin equations that can be computationally efficiently
implemented in numerical simulations, the downside is that Mori's generalized Langevin
equation does not encompass the multi-body potential of mean force required to correctly …