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CSC Spring School on Computational Chemistry 2025

The Spring School provides a comprehensive tutorial-style introductory and intermediate-level treatment of the essential methods for molecular modelling and computational chemistry using modern supercomputers. The School program consists of:

  • Classical molecular dynamics, intro + hands-on (1 day)
  • Electronic structure theory, intro + hands-on (1 day)
  • Machine learning in chemistry, intro + hands-on (0.5 day)
  • Enhanced sampling methods, intro + hands-on (0.5 day)

The school is a must for graduate students in the field, providing an overview of ”what can be calculated and how it should be done”, without forgetting the important aspect of network building. The intense schedule is also suitable for industrial participants to get a hands-on introduction to molecular modelling. To get an idea of the depth in which the topics are covered, take a look at the materials and a blog entry of the 2024 Spring School.

Learning outcome

The learning outcome is to gain an overview of the two main branches of computational chemistry — classical molecular dynamics and electronic structure calculations — as well as related high-performance computing (HPC) software packages and other useful tools and skills such as machine learning. The workshop serves also as an intensive crash course in computational modelling and is useful for students and researchers in physics, materials science and biosciences as well.

Another integral aim of the school is to serve as a venue for networking and community-building. We have reserved ample time for discussions and interaction. We highly encourage you to bring a poster to help communicate your work and interests!

Prerequisites

Working knowledge and some hands-on experience in some branch of computational chemistry will be useful. Basic Linux and Python/Jupyter Notebooks skills are required for the hands-on exercises. Please read and prepare with these materials to be able to maximally benefit from the school. During the school, we have only limited support available for elementary command-line / Python issues.

Program

Tentative agenda

  Wednesday 23 Apr Thursday 24 Apr Friday 25 Apr
9-9:15 Welcome & intro Welcome & intro Welcome & intro
9:15-10 Introduction to classical MD Introduction to electronic structure theory Enhanced sampling methods (lecture)
10-10:15 break break break
10:15-11 Intro… continued Intro… continued Enhanced sampling methods (lecture / hands-on)
11-11:15 break break break
11:15-12 Intro… continued Intro… continued Enhanced sampling methods (hands-on)
12-13 lunch lunch lunch
13-13:45 MD hands-on: 3 parallel sessions … QC hands-on: 3 parallel sessions … Machine learning in chemistry (lecture)
13:45-14:30 …basic, inter, advanced …basic, inter, advanced Machine learning in chemistry (lecture)
14:30-14:45 break break break
14:45-15:30 MD hands-on: continued QC hands-on: continued ML in chemistry (hands-on)
15:30-16:15 MD hands-on: continued QC hands-on: continued ML in chemistry (hands-on)
16:30-19:00 Poster session + snacks Sauna talk… Closing (15 min)
18:30-23:00   …and sauna + dinner  

Software used in the school

GROMACS, Turbomole, CP2K, Python, Jupyter Notebooks, etc.

Participation fee

The school has a participation fee of 180 EUR (+ VAT). It covers the lectures, coffees, lunches, poster session snacks, and the sauna + dinner. A small fee is necessary to cover a part of the costs and to reduce no-show as only limited seats are available.

Please briefly describe your background, skills, and expectations upon registration. The registration deadline is at 17th of March 2025, but as the school is likely to be fully booked, we recommend you to reserve your seat early. A waiting list will be used in case of cancellations.

While CSC cannot guarantee credits, as the decision is finally up to your own institute, we’ll supply a certificate which recommends granting 1 ECTS credits for each participant.

Lecturers

  • Prof. Antti Karttunen, Aalto University, Finland
  • Prof. Matti Javanainen, University of Tampere, Finland
  • Prof. Milica Todorović, University of Turku, Finland
  • Dr. Hector Martinez-Seara, Czech Academy of Sciences, Czech Republic
  • Dr. Atte Sillanpää, CSC-IT Center for Science, Finland
  • Dr. Nino Runeberg, CSC-IT Center for Science, Finland
  • Dr. Rasmus Kronberg, CSC-IT Center for Science, Finland

Funding

The school is organized with support from and as a collaboration between CSC, EuroCC2 and BioExcel3.