Workshop: Introduction to molecular structure optimisation in xTB (in Czech)

Ondřej Schindler, staff member of the Structural bioinformatics research group, will host a workshop discussing the basics in optimisation of molecular structures. You will get familiar with related key words and theories, including force fields, quantum chemistry and molecular dynamics. During the subsequent tutorial, you will learn how to use xTB software for molecular structure optimisation and result interpretation. You can prepare your own structure for optimisation. Please, register here.

20. 3. 2025 in room C04/118

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.

27.2.2025