This course 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. 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. All participants are encouraged to bring a poster. It will be useful in networking with fellow participants and lecturers. The participants get to vote for the best poster and the winner will receive a small prize.
Learning outcome
Gain an overview of 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.
Pre-requisites
Working knowledge and some work experience from some branch of computational chemistry.
Lecturers:
Dr. Alex de Vries, University of Groningen, Netherlands
Dr. Mikael Johansson, Technische Universität München, Germany
Dr. Peter Spijker, Aalto University, Finland
Dr. Antti Karttunen, Aalto University, Finland
Dr. Waldemar Kulig, Tampere University of Technology, Finland
Prof. Adam Foster, Aalto University, Finland
Dr. Michael Patzschke, Helmholtz-Zentrum Dresden-Rossendorf, Germany
Dr. Atte Sillanpää, CSC - IT Center for Science, Finland
Dr. Nino Runeberg, CSC- IT Center for Science, Finland
Dr. Martti Louhivuori, CSC - IT Center for Science, Finland
Price: Free of charge
