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Spring School in Computational Chemistry 2025: three methods and culture
The Spring School in Computational Chemistry attracted a widely international audience to CSC Finland to delve into the field's main methods over three days. As before, the program covered molecular dynamics and classical force fields, electronic structure theory and machine learning in chemistry delivered via lectures and practical hands-on exercises.
The School was organized as a collaboration between CSC, NCC Finland (EuroCC2), BioExcel CoE and researchers from several universities. The molecular dynamics lecture was given by the BioExcel Ambassador of the Czech Republic, Hector Martinez-Seara, from the Institute of Organic Chemistry and Biochemistry of the CAS in Prague. For the hands-on sessions Hector was joined by his long term collaborator Matti Javanainen, from University of Tampere, who also gave the enhanced sampling talk. The electronic structure theory was lectured by Antti Karttunen, from Aalto university, and for the hands-on part he was accompanied by specialists from CSC. The Machine Learning topics were given by Milica Todorovic, from University of Turku.
Target group
The School attracted participants with a wide variety of backgrounds. The participants typically described being at least intermediate level on one of the School topics, with more to learn on either one or the other of the two. The School has hands-on exercises on different levels of difficulty (or topic) to cater to some of this variance, but at the same time it allows the participants to discuss with knowledgeable peers on most of the topics!
The participants’ ratings for the School matched the atmosphere with an impressive 9.5/10 overall.
Focus on the community
Based on the feedback from earlier years and in particular from the long term feedback gathered in the 2nd BioExcel Conference in Brno, 2024, we again paid extra attention to facilitate the interaction and networking with the participants. In practice, we had an interactive document to write up short introductions already before the event, a poster session at the first evening (posters available throughout the School to facilitate discussion on the topics), School dinner + sauna, a plenty of breaks (and coffee) encouraging discussion among both the participants and lecturers.
On-site bonus: exposure to Finnish culture
During the poster session it turned out that the participants had experimental tendencies and were interested in Finnish cuisine. The default treat is the Karelian pie, that some had already tried, but perhaps due to its subtle taste it had not created a notable impression. We decided to raise the stakes, and since it was conveniently almost Easter, and the stores have a good supply of mämmi, a traditional Easter food, appropriate sampling was arranged alongside the other appetizers on the sauna menu. As expected, mämmi was liked by some and not so much by others. As a surprise to Finns some people thought there was chocolate in it!
Our School also took place at the same time as the nearby April jazz festival which attracted some of the participants in the late evening proving that we did not consume all of their mental capacities!
Content available but consider joining next year in person!
We have uploaded all of the School materials on Zenodo for open access. If you were at the School, here you can return to the topics, or if you were not at the School, to access them. The tutorials are available in the web interface of CSC’s Puhti supercomputer (if you have access), or you can clone the repositories and install the required applications locally. If you want to participate in the on-site event, stay tuned for the School registration in late 2025 through CSC and BioExcel channels! We aim to organize the School again in spring 2026. Also in the year 2025, the School was heavily overbooked, so do not hesitate for too long.
Atte Sillanpää
The author works as the Development Manager of the Science Support group at CSC
This blog was originally posted on the BioExcel website