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UGM 2021 Training 01 Classical Forcefield-based Methods

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Presented by Marianna Yiannourakou and Jörg-Rüdiger Hill

Learn to use the versatile MedeA building tools and the comprehensive information of the various MedeA databases to create realistic models for atomistic simulations


Training topics:


  • Explore MSI Phase Diagrams and extract essential structural data with MedeA InfoMatica

  • Easily convert less practical crystal structures with, e.g.  oblique angles and partial site occupations, into models that are ideally suited for calculations with MedeA VASP, MedeA LAMMPS, and MedeA GIBBS

  • Visualize facets of macroscopic crystals and create realistic surface models for complex structures with MedeA Morphology and the MedeA Surface Builder

  • Construct models for various interfaces with minimal strain and lattice mismatch using the MedeA Interface Builder and the MedeA Stack feature

  • Build nano-structures such as particles, tubes, pipes, and rods and deposit those on surfaces or in nanopores with the MedeA Nano Builders and MedeA Docking

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