Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …

We review the current state of knowledge of phase separation and phase equilibria in
porous materials. Our emphasis is on fundamental studies of simple fluids (composed of …

By focusing on essential features, while averaging over less important details, coarse-
grained (CG) models provide significant computational and conceptual advantages with …

Introduction to Molecular Dynamics Simulation Page 1 John von Neumann Institute for
Computing Introduction to Molecular Dynamics Simulation Michael P. Allen published in …

The use of accelerators such as graphics processing units (GPUs) has become popular in
scientific computing applications due to their low cost, impressive floating-point capabilities …

As their name indicates, liquid crystals simultaneously exhibit some characteristics common
to both ordinary isotropic liquids and solid crystals. This ambivalence is also found in the …

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 …

We present results on a series of two-dimensional atomistic computer simulations of
amorphous systems subjected to simple shear in the athermal, quasistatic limit. The …

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 …