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Schools

Particle-based Simulations for Hard and Soft Matter

October 8, 2018 to October 12, 2018
Location : CECAM-DE-SMSM

Organisers

  • Kai Szuttor (Institute for Computational Physics - University of Stuttgart, Germany)
  • Christian Holm (Institute for Computational Physics, University of Stuttgart, Germany)
  • Guido Reina (Visualisation Research Centre, University of Stuttgart, Germany)
  • Johannes Roth (FMQ, Universität Stuttgart, Germany)
  • Michael Krone (Visualization Research Center (VISUS), University of Stuttgart, Germany)

Coordinators

  • Kai Szuttor (Institute for Computational Physics, University of Stuttgart, Germany)
  • Supports

       DFG

       CECAM

    Description

    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. 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, finding optimal transition states, 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 framework includes also scenarios from thermodynamics and structural biology. It is planned that the participants will present their research by posters. Moreover, invited speakers will give talks on topics like scientific programming with Python, the methodology of multiscale methods, and advanced scientific visualization. Therefore the main aim of the school is given by a broad introduction into modern simulation techniques for Soft and Hard Matter and related topics in terms of practical tutorials, discussion rounds as well as lectures.

    • Introduction into soft matter, hard matter, and engineering topics: polyelectrolytes, colloids, porous media
    • Monte-Carlo-Methods and Molecular Dynamics, as well as multiscale simulation techniques
    • Introduction into the treatment of hydrodynamics with coupled particles:
    Lattice-Boltzmann, Dissipative Particle Dynamics, Smooth Particle Hydrodynamics, plus the fast way to solve the electrokinetic equations via the LB-EK
    • Fast electrostatic methods in (partially) periodic geometries, including dielectric interfaces
    • Force-Field development from ab-initio data using potfit
    • Introduction into software packages ESPResSo, IMD, MegaMol
    • Quantifying uncertainty in simulations
    • Simulation of Laser-ablation under realistic reflection conditions with an improved two-temperature model
    • Overview of visual analysis and visualization of large data sets
    • Visualization software packages
    • State-of-the-art GPU-based particle visualization
    • In-memory data structures for graphics
    • Application-driven abstractions
    • Molecular surfaces
    • Other aggregations

     

    Female Student Participants:

    There will be some travel and accommodation grants available. Please write and enquire directly to Kai@icp.uni-stuttgart.de