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 DNA …
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 (currently Tcl, soon: Python), which gives it its gerate flexibility ESPResSo is extensible, which allows users to add new methods …
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 …
Core team ESPResSo is mainly developed and maintained at the Institute for Computational Physics (ICP) at Stuttgart University, Germany. Christian Holm Axel Arnold Olaf Lenz Stefan Kesselheim Project leader Core developer Maintainer, Core developer Core developer Until 2010, ESPResSo was maintained and developed mainly at the Max-Planck-Institute for Polymer Research in Mainz, Germany, in the …
The main publications of ESPResSo are the following: (BibTeX entries) 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 Differential Equations VI , volume 89 of Lecture Notes in Computational Science and Engineering, pages 1-23, Editors: M. Griebel and …
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: …
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