Materials Workshop @ LRZ

Date: Thursday December 05, 2019 ; 09:00 - 17:00
LRZ Building, University campus Garching, near Munich

Materials workshop: Polymer Development and Discovery with Computational Materials Simulations

Rapid advancements in quantum theory, computer science and computational power brought about tremendous developments in materials research. Classical and quantum mechanical atomistic modelling provides both fundamental insight into relation of materials properties to their atomic structure as well as the opportunity for high throughput screening for novel materials development. In this workshop we discuss these methods as applied in polymer research and development. 


Thursday, December 05, 2019, Kursraum 2
09:00 - 12:00 Polymer Developement and Discovery with Computational Materials Simulations  (Schrödinger experts) - Part 1 - 
First, we will consider principles of automation of three main steps in computational modelling:
  • Atomic structure generation;
  • Properties calculations;
  • Calculation analysis.     
Next, we will demonstrate how these concepts are utilized to study thermoplastic and thermoset materials. We will consider modelling of thermophysical, mechanical and degradation properties of polymers in this workshop with special attention given to the assessment of calculations accuracy, efficiency and reliability. Finally, we will address perspectives and challenges of integration of computational modeling in industrial materials development programs. The lecture will be accompanied by the hands-on workshop. 
12:00 - 13:00 Lunch Break 

13:00 - 15:00 Polymer Developement and Discovery with Computational Materials Simulations (Schrödinger experts) - Part 2 -

15:00 - 17:00 VR Tools, CAVE, NOMAD ( and V2C (LRZ-Staff)


The event is provided free of charge for the participants.


32 attendees

Gained Skills: 

After this workshop, participants ... 

  • ... will have a detailed understanding of the essential MD with Schrodinger simulations

  • ... will have gained knowledge about Molecular Visualization 

  • ... will be able to do interactive Molecular Modelling (IMD) with VMD 

  • ...

Language: English

Schrödinger Software experts : Dr. Jacob Gavartin, and Dr. Laura Scarbath-Evers

LRZ-Staff: Dr. Momme Allalen, Dr. Ruben.Garcia.Hernandez

Registration: Via the LRZ registration form. Please choose course "HMMS2W19"
Contact: Dr. Momme Allalen (LRZ)