Module LS5710-KP04, LS5710
Molecular Dynamics (MD)
Duration
1 Semester
Turnus of offer
each summer semester
Credit points
4
Course of studies, specific fields and terms:
- Master MES 2020, optional subject, mathematics / natural sciences
- Master MES 2014, optional subject, mathematics / natural sciences
- Master MES 2011, advanced curriculum, biophysics and biomedical optics
Classes and lectures:
- Molecular Dynamics (lecture, 2 SWS)
- Molecular Dynamics (exercise, 1 SWS)
Workload:
- 35 hours in-classroom work
- 45 hours private studies and exercises
- 20 hours exam preparation
Contents of teaching:
- The energy hyperspace: coordinate representation, ground state, transition states (saddle points), molecular oscillations, minimization methods, molecular dynamics
- Basic concepts of quantum mechanics: wave functions and operators, Schrödinger equation, harmonic oscillator, hydrogen atom, hydrogen molecule
- Force fields: Stretching, bending, torsion, van der Waals forces, types of force fields
- Method for calculating the electronic structure: Born-Oppenheimer approximation, separation of the many particle wave function into single particle functions (orbitals), base sets, Hartree-Fock method, density functional theory
Qualification-goals/Competencies:
- The students can name and explain the basics of force field models and quantum chemical processes.
- They can apply the basics of theoretical molecular dynamics to selected examples.
- They can create physical models in the field of molecular dynamics.
- They can critically evaluate the results of molecular dynamics calculations in the biophysical context.
Grading through:
- Written or oral exam as announced by the examiner
Requires:
Responsible for this module:
Language:
- English, except in case of only German-speaking participants
Notes:
Prerequisites for attending the module:- None (The competences of the required modules are required for this module, but the modules are not a prerequisite for admission).
Prerequisites for the exam:
- Preliminary examinations can be determined at the beginning of the semester. If preliminary work has been defined, it must have been completed and positively assessed before the initial examination.
Last Updated:
05.09.2021