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  Studiegidsen 2011-2012
Radboud UniversiteitStudiegidsenFaculteit der Natuurwetenschappen, Wiskunde en Informatica > Master Chemistry

Molecular modelling 

De onderstaande informatie is op dit moment nog niet goedgekeurd en nog aan verandering onderhevig.
(Vakcode)
Course ID
NWI-SM297
(Studiepunten)
Credits
3
(Periode)
Scheduled
tweede semester
Teaching methods (Werkvormen)
  • 24 hrs computer course
  • 16 hrs lecture
  • 4 hrs problem session
Pre-requisites (Vereiste voorkennis)
Quantum mechanics 1 & 2, chemical bonding, and statistical thermodynamics
Contents (Beschrijving)
The topic of this course is the different aspects of molecular modelling. The concepts behind different modelling software packages will be discussed. The focus will be to on classical methods.

The following topics will be treated:

  • - Force fields- Electric charges
  • - Monte Carlo methods- Molecular Dynamics
  • - Optimization methods
  • - Transition state location methods
Examination (Tentaminering)
Three hour written exam and computer assignments.