|Date:||13.03.2018 9:00 - 16.03.2018 15:00|
|Location details:||The event is organised at the CSC Training Facilities located in the premises of CSC at Keilaranta 14, Espoo, Finland. The best way to reach us is by public transportation; more detailed travel tips are available.|
|Lecturers:|| Dr. Filippo Federici Canova Dr. Mikael Johansson Prof. Ville Kaila Dr. Luca Monticelli Dr. Michael Patzschke TBC |
|The course materials, lunches as well as morning and afternoon coffees, dinner and sauna on Thursday are free of charge.|
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)
- Machine learning in chemistry, intro + hands on
- Special topics: Visualization with VMD, QM/MM, enhanced sampling 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.
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.
Basic linux skills and elementary concepts of python programming will be very required. The participants are encouraged to familiarize themselves with these topics before the School. The main website will provide links to suitable self study materials.