Dresden 2009 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe
CPP: Fachverband Chemische Physik und Polymerphysik
CPP 13: POSTERS Polymer Physics
CPP 13.21: Poster
Dienstag, 24. März 2009, 14:00–16:30, P3
ESPResSo++ - Extensible Simulation Package for Research on Soft Matter Systems — •Axel Arnold1, Thomas Brandes1, Dirk Reith1, Anton Schüller1, Jonathan Halverson2, Olaf Lenz2, and Torsten Stühn2 — 1Fraunhofer institute SCAI, St. Augustin, Germany — 2MPI for polymer research, Mainz, Germany
We present the simulation package ESPResSo and its successor, ESPResSo++, which is currently under development. ESPResSo is designed to be an extensible and flexible tool to perform Molecular dynamics studies on coarse grained soft matter models in a parallel environment. Being developed by the MPI for polymer research in collaboration with the Fraunhofer institute SCAI, the software is particularly suited for polymer systems, but has also been successfully applied to other systems such as colloids or lipid membranes.
Its particular strengths are a flexible script interface, state-of-art algorithms for the calculation of interactions and an extensive set of more than 30 analysis routines. Included algorithms are e.g. RATTLE for constraints, P3M, ELC, MMM1/2D for electrostatics in partially periodic boundary conditions, or Lattice-Boltzmann for hydrodynamics. New interactions can be easily added even by unexperienced users due to simple interfaces, providing an easy to use platform to implement and test new algorithms. Nevertheless, the code is parallelized and has been shown to run on up to 1024 processors.
ESPResSo is maintained as an open-source project, and is used by many users world-wide. For further information, see http://www.espresso.mpg.de.