About

Description

Coarse-grained models ESPResSo is a highly versatile software package for performing and analyzing scientific Molecular Dynamics many-particle simulations of “coarse-grained” bead-spring models as they are used in soft matter research in physics, chemistry and molecular biology. It can be used to simulate systems such as polymers, liquid crystals, colloids, ferrofluids and biological systems, for example …

Features

Characteristics ESPResSo can perform simulations of various physical systems in different ensembles. It is optimized for coarse-grained models and has the following characteristics: ESPResSo is alive! It is actively maintained and refined by members of the Institute for Computational Physics, Stuttgart and contributors from all around the globe. ESPResSo is controlled by python scripts, which gives it its great …

Requirements

The following tools and libraries, including header files, are required to be able to compile and use ESPResSo 4.0.  Read the Installation instructions for the requirements. CMake The build system is based on CMake. C++ Compiler C++11 capable C++ compiler (e.g., Gcc 4.8.1 or later). Boost A number of advanced C++ features used by ESPResSo is …

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People

ESPResSo is mainly developed and maintained by the staff of the Institute for Computational Physics (ICP) at Stuttgart University, Germany. Also see the contributors page on github. Christian Holm, Project leader F. Weik,  Maintainer, Core developer R. Weeber, Maintainer, Core developer J.N. Grad, Maintainer, Core developer K. Szuttor, Maintainer, Core Developer M. Kuron, Maintainer, Core Developer K. Breitsprecher,  Developer, Website P. …

Please Cite Us

The main publications of ESPResSo are the following: A. Arnold, K. Breitsprecher, F. Fahrenberger, S. Kesselheim, O. Lenz, C. Holm. “Efficient Algorithms for Electrostatic Interactions Including Dielectric Contrasts”. Entropy 15(11), (4569–4588) 2013. (DOI) A. Arnold, O. Lenz, S. Kesselheim, R. Weeber, F. Fahrenberger, D. Roehm, P. Košovan and C. Holm. “ESPResSo 3.1 – Molecular Dynamics Software for Coarse-Grained Models” Meshfree Methods for Partial …

Publications

Cover Issues ESPResSo -related publications that made it on a cover: Title: Aggregation and vesiculation of membrane proteins by curvature-mediated interactions Authors: Reynwar, B. J. and Illya, G. and Harmandaris, V. A. and Müller, M. M. and Kremer, K. and Deserno, M. Source: Nature Volume: 447 Pages: 461-464 Number: 7143 DOI: 10.1038/nature05840 Published: 2007 Title: …