2021/22 Undergraduate Module Catalogue
PHYS3190 Molecular Simulation: Theory and Practice
15 creditsClass Size: 60
Module manager: Dr Sarah Harris
Taught: Semester 2 (Jan to Jun) View Timetable
Year running 2021/22
Pre-requisite qualificationsPrior knowledge of thermodynamics, statistical physics and chemical bonding would be an advantage.
Module replacesPHYS3170 Introductary Molecular Simulation
This module is approved as a discovery module
Module summaryThe module will provide an introduction to the theory of molecular dynamics and Monte Carlo simulations of materials, including biomolecules, and will provide practical experience of using standard software packages to perform these simulations on high performance computing facilities. The module will provide insight into the use of computing simulation in industry and engineering.
ObjectivesTo provide an understanding of the methods used to simulate materials at the molecular level, and hands on experience of using the software.
An understanding of the theoretical background to materials simulation.
Practical experience of using research simulation software.
Understanding of the use of high performance computing in material science.
An understanding of the practical limitations of computer simulation.
22 sessions (mixture of lectures and practical classes).
- Introduction to computer simulations-motivation and applications.
- Introduction to numerical simulation methods using Python
- Basics of molecular simulation e.g. thermostats, barostants and periodic boundary conditions; forcefields and atom types.
- Setting up a simulation using AMBER or NAMD or GROMACS.
- Running an MD simulation on a supercomputer.
- Visulisation and basic data analysis (rmds, distances between atoms, angles, etc).
- Advanced topics (eg free energy, steered MD, metadynamics).
- Software carpentry.
- Research topic.
|Delivery type||Number||Length hours||Student hours|
|Private study hours||117.00|
|Total Contact hours||33.00|
|Total hours (100hr per 10 credits)||150.00|
Methods of assessment
|Assessment type||Notes||% of formal assessment|
|Computer Exercise||Computer Exercises||60.00|
|Computer Exercise||Grant Exercise||40.00|
|Total percentage (Assessment Coursework)||100.00|
Students are required to submit all elements of the coursework in order to pass the module.
Reading listThere is no reading list for this module
Last updated: 12/07/2021 13:47:39
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