Published May 10, 2024 | Version v2
Lesson Open

Spring School on Computational Chemistry 2024

  • 1. ROR icon CSC - IT Center for Science (Finland)
  • 2. ROR icon University of Turku
  • 3. ROR icon University of Helsinki
  • 4. ROR icon Aalto University
  • 5. ROR icon Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry


This entry contains the lectures and hands-on materials for the Spring School on Computational Chemistry, which was organised on-site 17-19 April 2024 at CSC, Finland, as a collaboration of CSC, NCC Finland, and BioExcel-CoE. The School provides a comprehensive, tutorial-style, hands-on, introductory and intermediate-level treatment of the essential methods for molecular modelling and computational chemistry using modern supercomputers. The content consists of:

  • Classical molecular dynamics, intro + hands on
  • Electronic structure theory, intro + hands on
  • Machine learning in chemistry, intro + hands on
  • Enhanced sampling methods, intro + hands on

Below, there is a summary document with full agenda, links to hands-on materials (in GitHub repositories), and the School Q&A list, while lecture slides have been made available also separately (below). The Notebooks are available to be run interactively on the CSC Mahti and Puhti supercomputers by selecting them on course materials (in case you have access), otherwise you can set them up locally.



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Additional details


BioExcel-3 – BioExcel Centre of Excellence for Computational Biomolecular Research 101093290
European Commission
EUROCC – National Competence Centres in the framework of EuroHPC 951732
European Commission