Description
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 consists of:
- Classical molecular dynamics, intro + hands on (1 day)
- Electronic structure theory, intro + hands on (1 day)
- Visualization with VMD, intro + hands on (0.5 day)
- Machine learning, intro + hands on (0.5 day)
- Special topics: e.g. on QM/MM, scientific writing, 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.
Learning outcome
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.
Prerequisites
Working knowledge and some work experience from some branch of computational chemistry will be useful. Basic linux skills for hands-on exercises.
Programme
The preliminary programme is available under Timetable on the left menu. If you're interested in the detailed program including presentation slides and hands-on exercises for the 2016 School you can find them here. Please also visit CSC's Training portal.
Lecturers:
- Dr. Filippo Federici Canova, Aalto University, Finland
- Dr. Heidi Henrickson, Aalto University, Finland
- Dr. Mikael Johansson, University of Helsinki, Finland
- Dr. Gerrit Groenhof, University of Jyväskylä, Finland
- Dr. Heikki Käsnänen, Computer-Aided Drug Design, Orion Pharma, Finland
- Dr. Michael Patzschke, Helmholtz-Zentrum Dresden-Rossendorf, Germany
- 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
- Dr. Alex de Vries, University of Groningen, Netherlands
- Dr. Martha Arbayani Zaidan, Aalto University, Finland
Language: English
Price: Free of charge
