270275 VO Computer Simulation of Biopolymeres (2022S)

Moodle

Registration/Deregistration

Note: The time of your registration within the registration period has no effect on the allocation of places (no first come, first served).

Details

Language: German

Examination dates

Lecturers

Classes (iCal) - next class is marked with N

March through Mai, every Wednesday 12:15-14:15, Lecture Hall III Chemie

March 3, 9, 16, 23, 30, April 6 and 27, May 4, 11, 18, 25

Wednesday 02.03. 12:45 - 14:15 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
Wednesday 09.03. 12:45 - 14:15 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
Wednesday 16.03. 12:45 - 14:15 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
Wednesday 23.03. 12:45 - 14:15 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
Wednesday 30.03. 12:45 - 14:15 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
Wednesday 06.04. 12:45 - 14:15 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
Wednesday 27.04. 12:45 - 14:15 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
Wednesday 04.05. 12:45 - 14:15 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
Wednesday 11.05. 12:45 - 14:15 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
Wednesday 18.05. 12:45 - 14:15 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
Wednesday 25.05. 12:45 - 14:15 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP

Information

Aims, contents and method of the course

Introduction in molecular dynamics (MD) simulations of biopolymers

1) Some physics background (class. mechanics, stat. thermodynamics)

2) Important methods and algorithms, such as the Verlet family of integrators, force field terms, efficient calculation of nonbonded interactions, SHAKE, thermostats, barostats, particle-mesh Ewald method etc.
3) Methods building upon MD, e.g., calculation of free energy differnces
4) Practical setup of simulations, from PDB file to simulation system

Assessment and permitted materials

Digital written exam with questions for download (open book, but a fixed time window)

Four dates will be offered, tentively
June 15, 2022
July 11, 2022
Sep 15, 2022
and mid-December 2022

Minimum requirements and assessment criteria

50% of the possible exam points

Examination topics

see aims and topic of course

The exam questions will probe your knowledge of the methods used in MD simulations. The will also be concerned with the setup of meaningful simulations systems which represent reality as much as possible.

Reading list

Additional background reading:

1) Background on methodology

https://www.ccp5.ac.uk/sites/www.ccp5.ac.uk/files/DL_POLY/data/4.09/EoMD.v1.2.pdf

(To the best of my knowledge the above PDF is in the public domain; I can make a local copy available)

2) Setting up meaningful simulation systems:
http://charmm-gui.org/?doc=demo

Association in the course directory

TC-3, CHE II-7, MMBW-3, SHELL-Ergänzungsfach-Chemie, SHELL-Schwerpunkt-Chemie

Last modified: Sa 08.07.2023 00:22