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ESPResSo - an extensible simulation package for research on soft matter systems
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 a parallel computing environment. Expand
ESPResSo 3.1: Molecular Dynamics Software for Coarse-Grained Models
ESPResSo is a package for Molecular Dynamics (MD) simulations of coarse-grained models of charged systems with implicit water models. Expand
Harvesting graphics power for MD simulations
- J.A. van Meel, A. Arnold, D. Frenkel, S.F. Portegies Zwart, R.G. Belleman
- Computer Science, Physics
- 20 September 2007
We discuss an implementation of molecular dynamics (MD) simulations on a graphic processing unit (GPU) in the NVIDIA CUDA language. Expand
A novel method for calculating electrostatic interactions in 2D periodic slab geometries
Abstract We present a new method to accurately calculate the electrostatic energy and forces on charges being distributed in a two-dimensional periodic array of finite thickness. We transform the… Expand
Quantum chemistry calculations for molecules coupled to reservoirs: formalism, implementation, and application to benzenedithiol.
Modern quantum chemistry calculations are usually implemented for isolated systems-big molecules or atom clusters; total energy and particle number are fixed. However, in many situations, like… Expand
Attraction and Ionic Correlations between Charged Stiff Polyelectrolytes
We use molecular dynamics simulations to study attractive interactions and the underlying ionic correlations between parallel like-charged rods in the absence of additional salt. For a generic bulk… Expand
ESPResSo++: A modern multiscale simulation package for soft matter systems
- Jonathan D. Halverson, T. Brandes, +6 authors D. Reith
- Computer Science
- Comput. Phys. Commun.
- 1 April 2013
Extensible Simulation Package for Research on Soft matter systems (ESPResSo++) is a free, open-source, parallelized, object-oriented simulation package designed to perform many-particle simulations of condensed soft matter systems. Expand
Electrostatics in periodic slab geometries. II
We propose a new method to sum up electrostatic interactions in two-dimensional (2D) slab geometries. It consists of a combination of two recently proposed methods: the 3D Ewald variant of Yeh and… Expand
MMM2D: A fast and accurate summation method for electrostatic interactions in 2D slab geometries
We present a new method, in the following called MMM2D, to accurately calculate the electrostatic energy and forces on charges being distributed in a two dimensional periodic array of finite… Expand
Comparison of scalable fast methods for long-range interactions.
- A. Arnold, Florian Fahrenberger, +12 authors G. Sutmann
- Computer Science, Medicine
- Physical review. E, Statistical, nonlinear, and…
- 19 December 2013
A comparison of algorithms for the calculation of long-range (electrostatic) interactions in many-particle systems with periodic boundary conditions in terms of stability, accuracy, complexity, and parallel scalability. Expand