Description 

The Spring 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 School program is being finalized, but the main content will be similar to last years and 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
• Enhanced sampling methods, intro + hands on

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 industry representatives 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 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-ons. 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.

Programme

Tentative agenda

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 course application. The registration deadline is at 17th of March 2025, but as the course 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 course is organized with support from and as a collaboration between CSC, EuroCC2 and BioExcel3.