Difference between revisions of "ESPResSo"
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[[Image:Espresso-cup.jpg|thumbnail|right|The logo of {{ES}} has been produced using {{ES}} itself.]] | [[Image:Espresso-cup.jpg|thumbnail|right|The logo of {{ES}} has been produced using {{ES}} itself.]] | ||
| − | <onlyinclude>'''{{ES}}''' is a software package for simulations of soft-matter systems, which is co-developed and used in the working group for most of its research. | + | <onlyinclude>'''{{ES}}''' is a software package for simulations of soft-matter systems, which is co-developed and used in the working group for most of its research.</onlyinclude> |
{{ES}} is capable of doing classical [[w:Molecular dynamics|Molecular dynamics]] simulations of many types of systems in different [[w:statistical ensemble|statistical ensembles]] (NVE, NVT, NPT). It contains many advanced simulation algorithms (Lattice-Boltzmann). | {{ES}} is capable of doing classical [[w:Molecular dynamics|Molecular dynamics]] simulations of many types of systems in different [[w:statistical ensemble|statistical ensembles]] (NVE, NVT, NPT). It contains many advanced simulation algorithms (Lattice-Boltzmann). | ||
| − | {{ES}} is controlled via [[w:Tcl|Tcl]] scripts, which gives it a great flexibility. | + | {{ES}} is controlled via [[w:Tcl|Tcl]] scripts, which gives it a great flexibility. |
Besides doing the regular [[Research|research on different physical systems]], the working group is constantly trying to improve and extend the {{ES}} software. | Besides doing the regular [[Research|research on different physical systems]], the working group is constantly trying to improve and extend the {{ES}} software. | ||
Revision as of 19:45, 5 September 2011
ESPResSo is a software package for simulations of soft-matter systems, which is co-developed and used in the working group for most of its research.
ESPResSo is capable of doing classical Molecular dynamics simulations of many types of systems in different statistical ensembles (NVE, NVT, NPT). It contains many advanced simulation algorithms (Lattice-Boltzmann). ESPResSo is controlled via Tcl scripts, which gives it a great flexibility.
Besides doing the regular research on different physical systems, the working group is constantly trying to improve and extend the ESPResSo software.
For more details on the software, visit the ESPResSo Homepage!
Coworkers
- Christian Holm: Project coordination
- Axel Arnold: Core development
- Olaf Lenz: Core development and code maintenance
- various coworkers: different contributions
Collaborators
- Max-Planck-Institut für Polymerforschung (MPI-P) in Mainz: ESPResSo has been originally developed in Christian Holm's group at the MPI-P.
- Hanjo Limbach (original developer) at Nestlé research, Lausanne, Switzerland
- Homepage of the 1. ESPResSo-Workshop that was held on July 14th, 2006 at the FIAS, Frankfurt
Publications
-
H. J. Limbach, A. Arnold, B. A. Mann, C. Holm.
ESPResSo – An Extensible Simulation Package for Research on Soft Matter Systems.
Computer Physics Communications 174(9):704–727, 2006.
[PDF] (318 KB) [DOI] -
Axel Arnold, Bernward A. Mann, Christian Holm.
Simulating Charged Systems with ESPResSo.
In Computer Simulations in Condensed Matter: from Materials to Chemical Biology, pages 193–222. Edited by Mauro Ferrario, Giovanni Ciccotti, Kurt Binder. Part of Lecture Notes in Physics, volume 703.
Springer, Berlin, Germany, 2006. ISBN: 3-540-35273-2.
[PDF] (1.3 MB) [DOI] -
Axel Arnold, Bernward A. Mann, Hans Jörg Limbach, Christian Holm.
ESPResSo – An Extensible Simulation Package for Research on Soft Matter Systems.
In Forschung und wissenschaftliches Rechnen 2003.
Gesellschaft für wissenschaftliche Datenverarbeitung mbH, unknown year.
[PDF] (393 KB) [URL] -
A. W. Arnold, B. A. Mann, H. J. Limbach, C. Holm.
ESPResSo – An Extensible Simulation Package for Research on Soft Matter Systems.
2003.
entry for the \sc Heinz-Billing-Competition for the Advancement of Scientific Computation