ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
arXiv:1806.10841 · doi:10.1016/j.cpc.2018.12.017
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.
arXiv comment25 pages,8 figures, full research article
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Cited by in corpus (7)
- Analysis of a viscoelastic phase separation model
- Efficient equilibration of confined and free-standing films of highly entangled polymer melts
- Glass transition temperature of thin polymer films
- pyMBE: the Python-based Molecule Builder for ESPResSo
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