NHR-ASC Hands-on Workshop Amsterdam Modelling Suite

Wednesday Mar 22, 2023, 1:30 PM → 5:00 PM Europe/Berlin

online, Zoom

In this hands-on workshop, AMS-experts from SCM introduce participants to the Amsterdam Modeling Suite (AMS, https://www.scm.com/), which supports a wide range of methods for atomistic simulations.

Participants will familiarize themselves with the graphical user interface, get started with basic calculations and run simulations on the PC2 high-performance systems.

The event is co-organized by the NHR scientific support at PC2 and the NHR atomistic simulation center (NHR-ASC).

The hands-on workshop is open to all members of universities and research institutions in Germany. Exceptions are possible, please contact pc2-support@uni-paderborn.de.

 

1:30 PM → 5:00 PM Workshop

1:30 PM Brief overview of the Amsterdam Modeling Suite

1:45 PM Hands-on on local machines: building molecules and periodic systems, calculating spectra and properties, finding transition states

2:45 PM Break

3:00 PM (ADF), ReaxFF, DFTB - scaling MD runs and trivially parallel jobs on HPC

4:30 PM Q&A, topics of interest