Published May 10, 2024 | Version v2
Lesson Open

Spring School on Computational Chemistry 2024

Description

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.

Files

SSCC2024_summary_links_QA.pdf

Files (128.1 MB)

Name Size Download all
md5:9d54e4cacc49290b9fb60f14ff18e210
247.4 kB Preview Download
md5:2a7c4f22d9e7068708eb04c02eacc011
10.4 MB Preview Download
md5:d1e058a1dbcafff8a883224bc4798fff
53.1 MB Preview Download
md5:e5b440c5decb0080b9878e692bd3b30a
57.6 MB Preview Download
md5:81c9330f94a762f389caa7db40edb504
2.2 MB Preview Download
md5:c3148271125245169034d14da7971751
4.6 MB Preview Download

Additional details

Funding

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

Dates

Created
2024-04-19