Hands-on workshop: AMS and HPC with SURF – 10 February

On 10 February we will run a hands-on Amsterdam Modeling Suite (AMS) online workshop, together with SURF.

After a short overview of the different computational modules in AMS, we will start with running small jobs (slides, inputs) on your local laptop or desktop. Depending on interest we will cover topics like geometry optimizations, spectra, reactive molecular dynamics, band structures, etc.

SURF will then introduce the usage of AMS on their HPC and we will learn how to run calculations on their supercomputers, and also when it is wise not to.

Advanced topics: TDDFT, QM/MM, transition states

We are very happy to have 3 long-term experts and developers to discuss and demonstrate topics close to their heart in the afternoon session.

Remco Havenith will discuss a real-life case study of running (TD)DFT calculations with ADF on SURF’s supercomputers. 

Marcel Swart will talk about multi-layer calculations with the Amsterdam Modeling Suite.

Matthias Bickelhaupt will discuss transition states and advanced analysis to aid catalyst design.

Participants should register with SURF – looking forward to virtually meet you and learn about your research challenges!

Scaling of an ADF hybrid DFT calculation
Key concepts