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Molecular Dynamics Simulations

Module PH2019

This module handbook serves to describe contents, learning outcome, methods and examination type as well as linking to current dates for courses and module examination in the respective sections.

Module version of SS 2017

There are historic module descriptions of this module. A module description is valid until replaced by a newer one.

available module versions
SS 2019SS 2018SS 2017SS 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 workloadContact hoursCredits (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

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

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
TimeLocationInfoRegistration
Exam to Molecular Dynamics Simulations
Mon, 2019-07-22 Dummy-Termin. Wenden Sie sich zur individuellen Terminvereinbarung an die/den Prüfer(in). Anmeldung für Prüfungstermin vor So, 22.09.2019. // Dummy date. Contact examiner for individual appointment. Registration for exam date before Sun, 2019-09-22. till 2019-06-30 (cancelation of registration till 2019-07-21)
Tue, 2019-09-24 Dummy-Termin. Wenden Sie sich zur individuellen Terminvereinbarung an die/den Prüfer(in). Anmeldung für Prüfungstermin von Mo, 23.09.2019 bis Sa, 19.10.2019. // Dummy date. Contact examiner for individual appointment. Registration for exam date from Mon, 23.09.2019 till Sat, 19.10.2019. till 2019-09-23
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