The Spring School provides a comprehensive, tutorial-style, hands-on, introductory and intermediate-level treatment to the essential ingredients for molecular modeling and computational chemistry using modern supercomputers. The School program is being prepared, 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
- Special topics: e.g. on Visualization, Enhanced Sampling Techniques, etc.
The school is a must for graduate students in the field, providing an overview on "what can be calculated and how should it be done", without forgetting the important aspect of network building.
Note: the School has been overbooked in one week after registration was opened. We are investigating the possibility to accommodate more participants, but it is likely that new registrations will go to waiting list.
The learning outcome is to gain an overview of the two main methods in computational chemistry — molecular dynamics and electronic structure calculations — in connection with related HPC software packages and other useful skills in the trade. The workshop is also suited for an intensive crash course (the first two days) in computational modelling and is expected to be useful for students and researchers also in physics, materials sciences and biosciences. The following "Special topics" then build on this foundation.
Working knowledge and some work experience from some branch of computational chemistry will be useful. Basic linux skills for hands-on exercises and elementary Python for Machine Learning hands-on. More detailed description of pre-requisites and links for self study.
The timetable can be seen on the left menu and materials accessed at the bottom of the page. For an overview of the event, read a summary blog of the 2019 School. In 2020 the School is likely organized in 10th - 13th March - stay tuned!
Software used in the School
ORCA 4.1.1 https://cec.mpg.de/orcadownload/index.php (Registration required)
Gabedit 250 https://sourceforge.net/projects/gabedit/files/gabedit/Gabedit250/
TmoleX 4.4 http://www.cosmologic.de/support-download/downloads/tmolex-client.html
NWChem 6.8 https://github.com/nwchemgit/nwchem/releases/tag/v6.8-release
Molden 5.7 ftp://ftp.cmbi.umcn.nl/pub/molgraph/molden/molden5.9.3.tar.gz
molden2aim 4.3.0 https://github.com/zorkzou/Molden2AIM
NCIPLOT 3.0 http://www.lct.jussieu.fr/pagesperso/contrera/nciplot.html
Multiwfn 3.6 http://sobereva.com/multiwfn/
JANPA 2.02 http://janpa.sourceforge.net/
VMD 1.9.4a12 http://www.ks.uiuc.edu/Development/Download/download.cgi
- Dr. Filippo Federici Canova, Aalto University, Finland
- Dr. Mikael Johansson, University of Helsinki, Finland
- Marc Jäger, Aalto University, Finland
- Dr. Luca Monticelli, IBCP (CNRS), Lyon, France
- Dr. Michael Patzschke, Helmholtz-Zentrum Dresden-Rossendorf, Germany
- Prof. Patrick Rinke, Aalto University, Finland
- Dr. Martti Louhivuori, CSC - IT Center for Science, Finland
- Dr. Atte Sillanpää, CSC - IT Center for Science, Finland
- Dr. Nino Runeberg, CSC- IT Center for Science, Finland
Price: Free of charge