Molecular Dynamics Simulations
Module version of SS 2017
There are historic module descriptions of this module. A module description is valid until replaced by a newer one.
Whether the module’s courses are offered during a specific semester is listed in the section Courses, Learning and Teaching Methods and Literature below.
|available module versions|
|SS 2021||SS 2020||SS 2019||SS 2018||SS 2017||SS 2011|
PH2019 is a semester module in English or German language at Master’s level which is offered in summer semester.
This Module is included in the following catalogues within the study programs in physics.
- Specific catalogue of special courses for Biophysics
- Specific catalogue of special courses for Applied and Engineering Physics
- Elective Modules Natural Sciences in the Master Program Matter to Life
- Complementary catalogue of special courses for condensed matter physics
- Complementary catalogue of special courses for nuclear, particle, and astrophysics
If not stated otherwise for export to a non-physics program the student workload is given in the following table.
|Total workload||Contact hours||Credits (ECTS)|
|150 h||75 h||5 CP|
Responsible coordinator of the module PH2019 in the version of SS 2017 was Martin Zacharias.
Content, Learning Outcome and Preconditions
I Simulation methods
Molecular Dynamics simulations
Monte Carlo Simulations
- MD basics (equations of motion, integrators etc.), Temperature, pressure control
- MD in various ensembles, extraction of thermodynamic and kinetic data
- Long-range interactions
- Free energy simulations
- Car-Parinello MD
- Non-equilibrium simulations
- Force fields
- Water and aqeuous solutions
- Interfacial systems
Understanding molecular simulations
abbility to perform simulaitons
Basic knowledge of statistical mechanics, thermodynamics
Courses, Learning and Teaching Methods and Literature
Courses and Schedule
|VO||2||Molecular Dynamics Simulations: from Principles to Application||Zacharias, M.||
Mon, 10:00–12:00, virtuell
|UE||2||Exercise to Molecular Dynamics Simulations: from Principles to Application||
Responsible/Coordination: Zacharias, M.
|dates in groups|
Learning and Teaching Methods
Lecture using Beamer and board,
Practical sessions at the Computer
Beamer. lecture nodes, Internet side for the course
D. Frenkel, B. Smit, Understanding Molecular Simulation: From Algorithms to Applications, Academic Press.
Description of exams and course work
In an oral exam the learning outcome is tested using comprehension questions and sample problems.
In accordance with §12 (8) APSO the exam can be done as a written test. In this case the time duration is 60 minutes.
The exam may be repeated at the end of the semester. There is a possibility to take the exam in the following semester.