Vibrational spectroscopy is one of the most important experimental techniques for the
characterization of molecules and materials. Spectroscopic signatures retrieved in …

Molecular dynamics simulations rely on integrating the classical (Newtonian) equations of
motion for a molecular system and thus, sample a microcanonical (constant-energy) …

Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

For a number of years, we have been exploring the underpinnings of algorithms for
simulating molecular dynamics from a mathematics perspective, ie as outsiders. We have …

The authors present a new molecular dynamics algorithm for sampling the canonical
distribution. In this approach the velocities of all the particles are rescaled by a properly …

The Kremer–Grest (KG) polymer model is a standard model for studying generic polymer
properties in molecular dynamics simulations. It owes its popularity to its simplicity and …

We describe a new program package that is designed to perform numerical Molecular
Dynamics (MD) and Monte Carlo (MC) simulations for a broad class of soft matter systems in …

We show how to derive a simple integrator for the Langevin equation and illustrate how it is
possible to check the accuracy of the obtained distribution on the fly, using the concept of …

The relation between atomistic chemical structure, molecular architecture, molecular weight,
and material properties is of basic concern in modern soft material science and includes …

We describe in detail how to implement a coarse-grained hybrid molecular dynamics and
stochastic rotation dynamics simulation technique that captures the combined effects of …