NWI-SM297
Molecular Modelling
Cursus informatieRooster
CursusNWI-SM297
Studiepunten (ECTS)3
CategorieMA (Master)
VoertaalEngels
Aangeboden doorRadboud Universiteit; Faculteit der Natuurwetenschappen, Wiskunde en Informatica; Moleculaire Wetenschappen;
Docenten
Coördinator
prof. dr. H.M. Cuppen
Overige cursussen docent
Docent
prof. dr. H.M. Cuppen
Overige cursussen docent
Contactpersoon van de cursus
prof. dr. H.M. Cuppen
Overige cursussen docent
Examinator
prof. dr. H.M. Cuppen
Overige cursussen docent
Collegejaar2022
Periode
KW1  (05-09-2022 t/m 06-11-2022)
Aanvangsblok
KW1
Onderwijsvorm
voltijd
Opmerking-
Inschrijven via OSIRISJa
Inschrijven voor bijvakkersJa
VoorinschrijvingNee
WachtlijstNee
Plaatsingsprocedure-
Cursusdoelen
After this course the student should:
  • understand the basic concepts behind the molecular dynamics, (kinetic) Monte Carlo, Free Energy Determination and Transition state location methods
  • make a motivated choice between the different modelling techniques to solve a specific problem
  • make simple code for optimization and Metropolis and kinetic Monte Carlo
Inhoud
The course will give an overview of several modelling techniques with the aim to teach the main concepts and advantages and disadvantages of these methods. The focus will be on classical methods to determine properties of ensembles of atoms/molecules or to simulate their evolution. This is in contrast with the Quantum Chemistry course (NWI-MOL 406) which discusses quantum chemistry methods applied to (determine the properties of) single molecules.
Computer assignments will be given to apply the concepts explained in the classes. These assignments consists of adding some lines of code to MATLAB script. The focus will be more on the implementation of the method than on programming itself, and therefore most of the auxiliary code will be given.

Instructional Modes
Niveau

Voorkennis
Statistical thermodynamics (NWI-MOL059) or read appropriate chapter(s) from Physical Chemistry by Atkins & de Paula. This is an optional course in the specialisation 'Physical chemistry'. The alternative course is Quantum chemistry (NWI-MOL406).
Toetsinformatie
Written exam. Computer assignments have to be completed satisfactory.
Bijzonderheden

Aanbevolen materiaal
Dictaat
Lecture notes will be made available through the course website

Werkvormen
Computerpracticum

Hoorcollege

Toetsen
Tentamen
Weging1
ToetsvormTentamen
GelegenhedenBlok KW1, Blok KW2

Opdrachten
Weging0
ToetsvormOpdracht
GelegenhedenBlok KW1