About event
This workshop is an introduction to the problematics of molecular structure optimisation. Throughout the first lecture, we will discuss the elementary terms linked to optimisation in general. During the second lecture, we will apply of this knowledge on molecular structure optimisation. We will explain available theory levels, at which a molecule can be described (force fields, quantum chemistry methods, molecular dynamics). Afterwards, we will present the xTB software package dedicated to optimisation of molecular structure. In the course of the practical tutorial, we will learn to run this software and how to interpret the results. Participants can prepare their own structures, they would like to optimise during the tutorial. The workshop is held in Czech language.
Programme
| 10:00 – 12:00 | Optimalizace obecně (přednáška) |
| 12:00 – 13:00 | Pauza na oběd |
| 13:00 – 14:00 | Optimalizace struktur molekul a xTB (přednáška) |
| 14:00 – 16:00 | Praktické cvičení |
More information
Information about the event on the Biological Data Management and Analysis Core Facility website.
