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 Molecular Dynamics simulations of bead-spring models in various ensembles ((N,V,E), (N,V,T), and (N,p,T)). It is optimized for coarse-grained models and has the following characteristics: ESPResSo is controlled by a scripting language (Tcl, up to Version 3.3.1., newer versions are using Python), which gives it its gerate flexibility ESPResSo is extensible, which allows …

Requirements

To be able to use ESPResSo , the following requirements need to be fullfilled: ESPResSo should run on most POSIX operating systems (i.e. most Unix and Linux operating systems). In particular, ESPResSo is developed and tested on GNU/Linux (64-bit), AIX and Mac OS X. We do not support Windows OSes. As ESPResSo has to be …

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People

Core team ESPResSo is mainly developed and maintained at the Institute for Computational Physics (ICP) at Stuttgart University, Germany.     Christian Holm G. Rempfer F. Weik R. Weeber Project leader Core developer Maintainer, Core developer Core developer Other current contributors from the ICP include K. Breitsprecher, P. Kreissl, J. Landsgesell, D. Sean, K. Szuttor, …

Please Cite Us

The main publications of ESPResSo are the following: (BibTeX entries) 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 …

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: …