Over the last few years, coarse-grained molecular dynamics has emerged as a way to model
large and complex systems in an efficient and inexpensive manner due to its lowered …

Preserving the correct dynamics at the coarse-grained (CG) level is a pressing problem in
the development of systematic CG models in soft matter simulation. Starting from the seminal …

Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …

Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …

For the simulations of polymeric systems, coarse‐grained (CG) molecular dynamics
simulations are computationally demanding not only because of their high computational …

The 1977 Nobel prize in Physics was famously awarded to Sir Neville Mott, Phil W.
Anderson and John H. van Vleck for their pioneering work on the electronic theory of …

Memory effects are often introduced during coarse-graining of a complex dynamical system.
In particular, a generalized Langevin equation (GLE) for the coarse-grained (CG) system …

Typical experimental setups for molecular systems must deal with a certain coupling to the
external environment, that is, the system is open and exchanges mass, momentum, and …

We present a machine learning approach to automated force field development in
dissipative particle dynamics (DPD). The approach employs Bayesian optimization to …

In an effort to understand skyrmion behavior on a coarse-grained level, skyrmions are often
described as 2D quasiparticles evolving according to the Thiele equation. Interaction …