Universität Wien

270080 VU Molecular dynamics simulations and their analysis (2023S)

4.00 ECTS (3.00 SWS), SPL 27 - Chemie
Continuous assessment of course work
Moodle

Registration/Deregistration

Note: The time of your registration within the registration period has no effect on the allocation of places (no first come, first served).

Details

max. 30 participants
Language: German

Lecturers

Classes

The VU will take place virtually. The lectures will be held via ZOOM and linked in Moodle. The preliminary meeting will be held on Thursday, March 2 at 2 pm via ZOOM.

Information

Aims, contents and method of the course

This course introduces the techniques and evaluation methods of molecular dynamics simulations. We learn how to generate a trajectory (=film of moving molecules) and use it to predict or explain structural and dynamical properties of matter.

Assessment and permitted materials

Accompanying the lecture units, there will be Jupyter notebooks that go into more depth on the corresponding topics. In these Jupyter notebooks, students will be asked comprehension questions. Your written report containing your answers to these questions will be used for grading.

Minimum requirements and assessment criteria

Sufficient answers to the Jupyter-Notebook questions are required for a passing grade.

Examination topics

Fundamentals of molecular dynamics simulations, intra- and intermolecular potentials, common evaluation methods for structure elucidation, and transport properties.

Reading list

Andrew Leach: "Molecular Modelling: Principles and Applications"

Association in the course directory

D.3, TC-3, CH-MAT-01, WD3, Design

Last modified: Tu 28.03.2023 13:49