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ESPResSo - an extensible simulation package for research on soft matter systems
TLDR
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
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ESPResSo 3.1: Molecular Dynamics Software for Coarse-Grained Models
TLDR
ESPResSo is a package for Molecular Dynamics (MD) simulations of coarse-grained models of charged systems with implicit water models. Expand
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Harvesting graphics power for MD simulations
TLDR
We discuss an implementation of molecular dynamics (MD) simulations on a graphic processing unit (GPU) in the NVIDIA CUDA language. Expand
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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 theExpand
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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, likeExpand
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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 bulkExpand
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ESPResSo++: A modern multiscale simulation package for soft matter systems
TLDR
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
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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 andExpand
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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 finiteExpand
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Comparison of scalable fast methods for long-range interactions.
TLDR
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
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