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Mini lecture: Introduction to Molecular Modelling: Classical and Hybrid

Jul 12
All-Day
12. July 2019
Location will be announced later

Beginning: 9 am

Introduction to Molecular Modelling: Classical and Hybrid (IMOMO)
Classification: Computational methods (C), general background
Lecturers: Christian Wick/Patrick Duchstein
Language: English
Contents:

* Functional form of common molecular mechanical force fields
* General parameterisation of molecular mechanical force fields
* Principles of atomic charges and modelling of electrostatic interactions
* Overview of different QM/MM approaches (ONIOM, classical QM/MM, embedding schemes)
* System selection and partitioning of QM/MM systems

Objectives:
The students

* understand the functional form of classical molecular mechanical force fields
* are able to build additional parameters for classical molecular mechanical force fields
* understand the benefits and pitfalls of QM/MM approaches
* know different QM/MM partitioning and embedding schemes