The school focuses on the introduction of particle based coarse-grained Molecular Dynamics simulation techniques for Hard and Soft Matter systems with the freely available software packages ESPResSo, IMD and Pasimodo. It is intended to introduce the participants into specific methods like Lattice-Boltzmann, Dissipative Particle Dynamics, Smooth Particle Hydrodynamics, advanced electrostatic algorithms, force field development, and coarse-grained model building, as well as visualization methods with the program MegaMol. This visualization middleware focuses on GPU-accelerated visualization of particle-based data with the scope of interactive exploratory analysis of molecular dynamics simulations. In addition to lectures, hands-on-tutorials will help to illustrate the usage of all packages as well as to understand the discussed topics. The school will cover examples from Soft Matter as well as from solid state physics and engineering applications. The MegaMol hands-on includes use-cases from thermodynamics and structural biology. Moreover, invited speakers will give talks on topics like scientific programming with Python or the methodology of multiscale methods.
Overview of Visual analysis and visualization of large data sets
• Visualization software packages
• State-of-the-art GPU-based particle visualization
o In-memory data structures for graphics
• Application-driven abstractions
o Molecular surfaces
o Other aggregations
Participants are encouraged to bring a poster about their own research.