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. 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.
Programme
To navigate the programme, use Timetable on the left menu. Please be aware that there are still programme changes occurring!
Learning outcome
To 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:
Language: English
Price: Free of charge
