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Presented by Marianna Yiannourakou and Jörg-Rüdiger Hill
Thursday, October 27, 2022
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Today a great variety of polymers finds wide use in industrial applications. MedeA provides a broad and powerful pallet of tools to model the structure and properties of these materials. In this training session you will learn how to build models of polymers, and how to use the MedeA tool suite to simulate polymeric systems and analyze their structures and properties. We will demonstrate how to build both atomistic and coarse-grained models of polymers using the amorphous builder, and how to run simulations with the LAMMPS and Gibbs molecular dynamics and Monte Carlo codes. In addition, we will cover how to convert atomistic to coarse-grained models and we will review the suite of atomistic and coarse-grained forcefields available for polymers in the MedeA Environment. Finally, we will demonstrate how to compute the parameter values commonly used to characterize polymers.