Coarse-grained (CG) models can provide computationally efficient and conceptually simple
characterizations of soft matter systems. While generic models probe the underlying physics …

We present a generalized Langevin equation (GLE) of motion that governs exactly the time
evolution of phase-space observables in finite open systems described by classical …

Coarse-graining (CG) approaches are becoming essential tools in the study of complex
systems because they can considerably speed up computer simulations, with the promise of …

Low-resolution coarse-grained (CG) models provide significant computational and
conceptual advantages for simulating soft materials. However, the properties of CG models …

Simulations of soft materials often adopt low-resolution coarse-grained (CG) models.
However, the CG representation is not unique and its impact upon simulated properties is …

The Mori--Zwanzig formalism is applied to derive an equation for the evolution of linear
observables of the overdamped Langevin equation. To illustrate the resulting equation and …

Dual-resolution models which combine atomistic and coarse-grained details are usually
built sequentially. First, the coarse-grained model is optimized and subsequently atomistic …

Coarse-graining of fluids is challenging because fluid particles are unbound and diffuse
long distances in time. One approach creates coarse-grain variables that group all particles …

In this work we present the development of a MARTINI‐type coarse‐graining (CG) model for
poly‐ε‐caprolactone (PCL) dissolved in a solvent binary mixture of acetone and water. A …

Properly simulating nonequilibrium phenomena such as thermal transport and shock wave
propagation in complex condensed matter systems require the conservation of system's …