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DOE OSTI · 1492611

ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation

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

We report that molecular simulation is a scientific tool used in many fields including material science and biology. This requires constant development and enhancement of algorithms within molecular simulation software 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. Furthermore, it has been enhanced by automatic scripts that parse configurations from other established packages, providing scientists with the ability to rapidly set up their simulations.

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97 MATHEMATICS AND COMPUTINGCoarse grainingComputational physicsHigh performance computerLattice BoltzmannMolecular dynamicsMolecular simulationsMultiscale modelingSoft matter

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BibTeXRIS

Guzman, Horacio V., Tretyakov, Nikita, Kobayashi, Hideki, Fogarty, Aoife C., Kreis, Karsten, Krajniak, Jakub, Junghans, Christoph, Kremer, Kurt, Stuehn, Torsten. 2019-01-03. ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation. https://doi.org/10.1016/j.cpc.2018.12.017

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