Spring School on Computational Chemistry 2025

This entry contains the lectures and hands-on materials for the Spring School on Computational Chemistry, which was organised on-site 23-25 April 2025 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 Puhti supercomputer by selecting them on course materials (in case you have access), otherwise you can set them up locally.