Description

The Spring School provides a comprehensive, tutorial-style, hands-on, introductory and intermediate-level treatment of the essential methods for molecular modeling and computational chemistry using modern supercomputers. The School program is being finalized, but the main content will be similar to last years and 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 on enhanced sampling techniques and visualization

The school is a must for graduate students in the field, providing an overview of "what can be calculated and how should it be done", without forgetting the important aspect of network building. The intense schedule might also be suitable for an industry representative to get a hands-on introduction to modelling. To get an idea of the depth in which the topics are covered, take a look at the materials from the 2020 School or a blog entry of the 2019 School.

Learning outcome

The learning outcome is to gain an overview of the two main branches of computational chemistry — classical molecular dynamics and electronic structure calculations — in connection with related HPC software packages and other useful skills in the trade. The workshop serves also as 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 and elementary Python for Machine Learning hands-on. Please consult and prepare with these materials - if needed - to be able to maximally benefit of the school. During the school, we have limited support available for elementary command line / Python help.

For the detailed agenda and registration, please see the School home page: https://ssl.eventilla.com/sscc-2023