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arXiv · 1806.10841

ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation

Horacio V. Guzman·Nikita Tretyakov·Hideki Kobayashi·Aoife C. Fogarty·Karsten Kreis·Jakub Krajniak·Christoph Junghans·Kurt Kremer·Torsten Stuehn
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Abstract

Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present computational tools for multiscale modeling developed and implemented within the ESPResSo++ package. These include the latest applications of the adaptive resolution scheme, the hydrodynamic interactions through a lattice Boltzmann solvent coupled to particle-based molecular dynamics, the implementation of the hierarchical strategy for equilibrating long-chained polymer melts and a heterogeneous spatial domain decomposition. The software design of ESPResSo++ has kept its highly modular C++ kernel with a Python user interface. Moreover, it was enhanced by automatic scripts parsing configurations from other established packages providing scientists with a rapid setup possibility for their simulations.

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Horacio V. Guzman, Nikita Tretyakov, Hideki Kobayashi, Aoife C. Fogarty, Karsten Kreis, Jakub Krajniak, Christoph Junghans, Kurt Kremer, Torsten Stuehn. 2018-06-28. ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation. https://doi.org/10.1016/j.cpc.2018.12.017

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