Difference between revisions of "ESPResSo"

Revision as of 11:30, 30 April 2008

The logo of ESPResSo has been produced using ESPResSo itself.

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 w:Molecular dynamics simulations of many types of systems in different w:statistical ensembles (NVE, NVT, NPT). It contains many advanced simulation algorithms (Lattice-Boltzmann). ESPResSo is controlled via w: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.

Coworkers

Christian Holm: Project coordination
Olaf Lenz: Core development
the whole SimBio group: 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, where it is hosted and where it is also developed.
Hanjo Limbach (original developer) at Nestlé research, Lausanne, Switzerland
Axel Arnold (original developer) at AMOLF, Amsterdam

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

Links

http://www.espresso.mpg.de/ - Official ESPResSo web site

@@ Line 3: / Line 3: @@
 '''{{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.
-{{ES}} is capable of doing classical {{wp|Molecular dynamics}} simulations of many types of systems in different {{wp|statistical ensemble}}s (NVE, NVT, NPT). It contains many advanced simulation algorithms (Lattice-Boltzmann).
+{{ES}} is capable of doing classical [[w:Molecular dynamics]] simulations of many types of systems in different [[w:statistical ensemble]]s (NVE, NVT, NPT). It contains many advanced simulation algorithms (Lattice-Boltzmann).
-{{ES}} is controlled via {{wp|Tcl}} scripts, which gives it a great flexibility.
+{{ES}} is controlled via [[w: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.