Hands-on Workshop German National High Performance Computing Center / Atomistic Simulation Center, 22 March

Together with the Atomistic Simulation Center (ASC) we will teach you how to use the Amsterdam Modeling Suite locally and run simulations on the German HPC Center (NRC). The hands-on workshop will take place on 22 March in the afternoon. Participants will familiarize themselves with the graphical user interface, get started with basic calculations and run simulations on the ASC high-performance computers.

The workshop is aimed at academics in Germany. Register for the workshop in time to set up your local evaluation license and get access to the HPC machines on NHR-ASC.

Preliminary Program

13:30 – 13.45: Introduction to PC2, brief overview of the Amsterdam Modeling Suite
13.45 – 14.45: Fedor: Hands-on on local machines – building molecules and periodic systems, calculating spectra and properties, finding transition states. Download slides and inputs.
14.45 – 15.00: coffee/tea break
15.00 – 16.30: Nicolas, Robert: Hands-on on PC2: Chemistry with ReaxFF introduction, tutorial slides and starting structures to download, DFTB, scaling MD runs and trivially parallel jobs on HPC
16.30 – 17.00: Q&A, topics of interest

ChemTrazyer reaction analysis

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Key concepts