This course provides a comprehensive, tutorial-style, hands-on, introductory and intermediate-level treatment of all the essential ingredients for molecular modeling and computational chemistry using modern supercomputers. Standard approaches such as classical and ab initio molecular dynamics, electronic structure models as well as several more special topics are explained and exemplified by prominent researchers in the field. The workshop 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.
There will be a poster session on Tuesday. The participants get to vote for the best poster and the winner will receive a small prize.
Learning outcome
An overview on common methods in computational chemistry and molecular modelling and to related HPC software packages.
Pre-requisites
Working knowledge and some work experience from some branch of computational chemistry.
Lecturers:
Free of charge
There will be a poster session on Tuesday. The participants get to vote for the best poster and the winner will receive a small prize.
Learning outcome
An overview on common methods in computational chemistry and molecular modelling and to related HPC software packages.
Pre-requisites
Working knowledge and some work experience from some branch of computational chemistry.
Lecturers:
- Alexander de Vries (University of Groningen, Netherlands)
- Mikael Johansson (University of Helsinki, Finland)
- Heikki Tuononen (University of Jyväskylä, Finland)
- Matti Gröhn (Finnish Institute of Occupational Health)
- Michael Patzschke (University of Helsinki, Finland)
- Peter Spijker (Aalto University, Finland)
- Adam Foster (Aalto University, Finland)
- Atte Sillanpää (CSC - IT Center for Science, Finland)
- Jussi Enkovaara (CSC - IT Center for Science, Finland)
- Nino Runeberg (CSC - IT Center for Science, Finland)
- Martti Louhivuori (CSC - IT Center for Science, Finland)
Free of charge
