270275 VO Computer Simulation of Biopolymeres (2021S)
Labels
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
Digital
March through May, every Wednesday 14:15-15:45
First lecture March 3 (Moodle course will be made available shortly)
Information
Aims, contents and method of the course
Assessment and permitted materials
Digital written exam with questions for download (open book, but a fixed time window)
Minimum requirements and assessment criteria
50% of the possible exam points
Examination topics
see aims and topic of courseThe 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 methodologyhttps://scc.acad.bg/ncsa/articles/library/Library2016_Supercomputers-at-Work/Molecular_Dynamics/Elements-of-Molecular-Dynamics-Smith%20.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
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
3) Methods building upon MD, e.g., calculation of free energy differnces
4) Practical setup of simulations, from PDB file to simulation system