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Methods of molecular dynamics and Monte Carlo - MC260P79

Title:	Metody molekulové dynamiky a Monte Carlo
Czech title:	Metody molekulové dynamiky a Monte Carlo
Guaranteed by:	Department of Physical and Macromolecular Chemistry (31-260)
Faculty:	Faculty of Science
Actual:	from 2016
Semester:	winter
E-Credits:	4
Examination process:	winter s.:
Hours per week, examination:	winter s.:2/1, Ex [HT]
Capacity:	unlimited
Min. number of students:	unlimited
4EU+:	no
Virtual mobility / capacity:	no
State of the course:	taught
Language:	Czech
Note:	enabled for web enrollment

Guarantor:	prof. Mgr. Pavel Jungwirth, CSc., DSc.
Teacher(s):	Lukasz Cwiklik prof. Mgr. Pavel Jungwirth, CSc., DSc.

Opinion survey results Examination dates Schedule

Annotation -

Last update: prof. Mgr. Pavel Jungwirth, CSc., DSc. (27.11.2017)

Introduction to molecular dynamics and Monte Carlo methods for simulating molecular systems. Suitable primarily for Ms. and PhD. students at PřF UK and MFF UK. For Erasmus teaching can be in English.

Literature - Czech

Last update: Lukasz Cwiklik (18.02.2019)

M. P. Allen a D. J. Tildesley: Computer simulations of liquids, Clarendon Press, Oxford, 1991.

D. Frenkel a B. Smit: Understanding molecular simulations, Academic Press, New York, 2002.

Requirements to the exam - Czech

Last update: Lukasz Cwiklik (18.02.2019)

Zkoušku může skládat student/ka, který/á nejpozději 3 dny předem předloží zpracovaný samostatný projekt z praktické části.

Zkouška je ústní v rozsahu probírané látky (viz sylabus).

Základem zkoušky je "obhajoba" samostatného projektu, důraz je kladen na porozumění použitým metodám a podstatě mezimolekulových interakcí v simulovaném systému.

Syllabus -

Last update: Lukasz Cwiklik (18.02.2019)

1. Minireview of statistical mechanics - thermodynamic ensembles, calculation of thermodynamic variables, correlation and distribution functions, ergodic theorem.

2. Interatomic and intermolecular potentials.

3. Integration of classical equations of motion - Verlet method, predictor-corrector (Gear) method.

4. Basics of Monte Carlo methods. Metropolis method of generation of the canonical ensemble.

5. Simulation protocole: initial conditions, entry parameters, periodic boundary conditions, interaction cutoff, Ewald summation, methods of temperature and pressure control.

6. Methods of visualization and analysis of results.

Within the class there will be both theoretical lectures and practical demonstrations of computer simulations.