Molecular dynamics (MD) simulations have become popular in materials science,
biochemistry, biophysics and several other fields. Improvements in computational resources …

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 review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …

Graphics processing units (GPUs), originally developed for rendering real-time effects in
computer games, now provide unprecedented computational power for scientific …

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

The constant-pressure, constant-temperature (NPT) molecular dynamics approach is re-
examined from the viewpoint of deriving a new measure-preserving reversible geometric …

This book presents a broad collection of models and computational methods-from atomistic
to continuum-applied to crystal dislocations. Its purpose is to help students and researchers …

This monograph provides a general introduction to advanced computational methods for
free energy calculations, from the systematic and rigorous point of view of applied …

The rapid development of parallel computing systems made it possible to recreate and
predict physical processes on computers. Nowadays, computer simulations complement …

We propose two new thermostats which can be employed in computer simulations to ensure
that two different variants of the configurational temperature fluctuate around their …