In this review, the application of a wide variety of external electric fields in molecular
simulation shall be discussed, including time-varying and electromagnetic, as well as the …

Deterministic'thermostats' are mathematical tools used to model nonequilibrium steady
states of fluids. The resulting dynamical systems correctly represent the transport properties …

We propose a new thermostat that uses all the phase space variables for controlling
temperature and thus differs from the existing thermostats that control either the kinetic (eg …

Non-equilibrium molecular dynamics simulations of liquid water have been performed at
298 K in the presence of external time-varying electric fields, approximating a square wave …

The earliest molecular dynamics simulations relied on solving the Newtonian or equivalently
the Hamiltonian equations of motion for a system. While pedagogically very important as the …

This article summarises the adaptive force matching (AFM) method recently developed by
the Wang group. The AFM method is capable of parameterising force fields in the …

We present accurate molecular dynamics calculations of the shear stress relaxation
modulus of a simple atomic fluid over a wide range of densities. The high accuracy of the …

The non-thermal effects of external electric and electromagnetic fields in the microwave to
far-infrared frequency range and at (rms) electric field intensities of 10− 3 to 0.25 V/År. ms on …

We examine the formulation and numerical treatment of dissipative particle dynamics (DPD)
and momentum-conserving molecular dynamics. We show that it is possible to improve both …

We discuss the design of state-of-the-art numerical methods for molecular dynamics,
focusing on the demands of soft matter simulation, where the purposes include sampling …