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ESPResSo++: A modern multiscale simulation package for soft matter systems

: Halverson, Jonathan D.; Brandes, Thomas; Lenz, Olaf; Arnold, Axel; Bevc, Stas; Starchenko, Vitaliy; Kremer, Kurt; Stuehn, Torsten; Reith, Dirk


Computer physics communications 184 (2013), Nr.4, S.1129-1149
ISSN: 0010-4655
Fraunhofer SCAI ()
molecular dynamic; Monte Carlo; simulation; soft matter; adaptive resolution schemes; extensible

The redesigned Extensible Simulation Package for Research on Soft matter systems (ESPResSo++) is a free, open-source, parallelized, object-oriented simulation package designed to perform many-particle simulations, principally molecular dynamics and Monte Carlo, of condensed soft matter systems. In addition to the standard simulation methods found in well-established packages, ESPResSo++ provides the ability to perform Adaptive Resolution Scheme (AdResS) simulations which are multiscale simulations of molecular systems where the level of resolution of each molecule can change on-the-fly. With the main design objective being extensibility, the software features a highly modular C++ kernel that is coupled to a Python user interface. This makes it easy to add new algorithms, setup a simulation , perform online analysis, use complex workflows and steer a simulation. The extreme flexibility of the software allows for the study of a wide range of systems. The modular structure enables scientists to use ESPResSo++ as a research platform for their own methodological developments, which at the same time allows the software to grow and acquire the most modern methods. ESPResSo++ is targeted for a broad range of architectures and is licensed under the GNU General Public License.