194 citations · 532 across the 13 of their papers we have counts for
5 papers · 1 filter
A Note on Time Measurements in LAMMPS
Daniel Tameling, Paolo Bientinesi, Ahmed E. Ismail
We examine the issue of assessing the efficiency of components of a parallel program at the example of the MD package LAMMPS. In particular, we look at how LAMMPS deals with the is…
Multilevel Summation for Dispersion: A Linear-Time Algorithm for Potentials
Daniel Tameling, Paul Springer, Paolo Bientinesi +1
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J.…
Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions
Rolf E. Isele-Holder, Wayne Mitchell, Ahmed E. Ismail
For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and exp…
Application of Ewald summations to long-range dispersion forces
Pieter J. in 't Veld, Ahmed E. Ismail, Gary S. Grest
We present results illustrating the effects of using explicit summation terms for the dispersion term on the interfacial properties of a Lennard-Jones fluid and SPC/E wate…
Capillary waves at the liquid-vapor interface and the surface tension of water models
Ahmed E. Ismail, Gary S. Grest, Mark J. Stevens
Capillary waves occurring at the liquid-vapor interface of water are studied using molecular dynamics simulations. In addition, the surface tension, determined thermodynamically fr…