Molecular Dynamics Simulations
Module PH2019
Module version of SS 2011
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 2022 | SS 2021 | SS 2020 | SS 2019 | SS 2018 | SS 2017 | SS 2011 |
Basic Information
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 2011 was Martin Zacharias.
Content, Learning Outcome and Preconditions
Content
I Simulation methods
Molecular Dynamics simulations
Monte Carlo Simulations
Brownian Dynamics
- 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
II Applications
- Water and aqeuous solutions
- Biomolecules
- Interfacial systems
Learning Outcome
Understanding molecular simulations
abbility to perform simulaitons
Preconditions
Basic knowledge of statistical mechanics, thermodynamics
Courses, Learning and Teaching Methods and Literature
Courses and Schedule
| Type | SWS | Title | Lecturer(s) | Dates | Links |
|---|---|---|---|---|---|
| VO | 2 | Molecular Dynamics Simulations: from Principles to Application | Zacharias, M. |
Mon, 10:00–12:00, virtuell |
eLearning |
| UE | 2 | Exercise to Molecular Dynamics Simulations: from Principles to Application |
Reif, M.
Responsible/Coordination: Zacharias, M. |
dates in groups |
Learning and Teaching Methods
Lecture using Beamer and board,
Practical sessions at the Computer
Media
Beamer. lecture nodes, Internet side for the course
Literature
D. Frenkel, B. Smit, Understanding Molecular Simulation: From Algorithms to Applications, Academic Press.
Module Exam
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.
Exam Repetition
The exam may be repeated at the end of the semester. There is a possibility to take the exam in the following semester.
Current exam dates
Currently TUMonline lists the following exam dates. In addition to the general information above please refer to the current information given during the course.
| Title | |||
|---|---|---|---|
| Time | Location | Info | Registration |
| Exam to Molecular Dynamics Simulations | |||
| Mon, 2023-07-17 till 23:55 | Dummy-Termin. Wenden Sie sich zur individuellen Terminvereinbarung an die/den Prüfer(in). Anmeldung für Prüfungstermin vor 16.09.2023. // Dummy date. Contact examiner for individual appointment. Registration for exam date before 2023-Sep-16. | till 2023-06-30 (cancelation of registration till 2023-07-16) | |
| Mon, 2023-09-18 till 23:55 | Dummy-Termin. Wenden Sie sich zur individuellen Terminvereinbarung an die/den Prüfer(in). Anmeldung für Prüfungstermin zwischen 18.09.2023 und 21.10.2023. // Dummy date. Contact examiner for individual appointment. Registration for exam date between 2023-Sep-18 and 2023-Oct-21. | till 2023-09-17 | |