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.
@article{arxiv.1806.10841,
title = {ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation},
author = {Horacio V. Guzman and Nikita Tretyakov and Hideki Kobayashi and Aoife C. Fogarty and Karsten Kreis and Jakub Krajniak and Christoph Junghans and Kurt Kremer and Torsten Stuehn},
journal= {arXiv preprint arXiv:1806.10841},
year = {2019}
}