ESPResSO++

Computer simulations of chemical systems on the molecular level are a key to the fast development of matter. They require a lot of special know-how and development time. This problem was tackled by creating a new program package by the Max Planck Institute for Polymer Research (MPIP) with its research group Theory of Polymers and Fraunhofer SCAI in a strategic partnership.

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.

This development was a particular challenge, which now offers extraordinary chances: With its functionality, ESPResSo++ will be a software package with large applicability for the prediction of soft matter properties.

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