2005/06 Undergraduate Module Catalogue
PHYS3170 Introduction to Molecular Simulation: Concepts and Techniques
10 creditsClass Size: 20
Module manager: Dr D B Adolf and Professor G R Davies
Email: email@example.com, firstname.lastname@example.org
Taught: Semester 2 (Jan to Jun) View Timetable
Year running 2005/06
Pre-requisitesPHYS1030, PHYS2160, PHYS2170 or equivalents
This module is approved as an Elective
ObjectivesBy the end of the module students should be able to:
- discuss mathematical expressions used to describe the interactions between atoms and molecules on the molecular level;
- discuss the parameterisation issues involved with atomistic modelling;
- discuss and apply introductory concepts behind computational techniques such as energy minimisation, Monte Carlo and molecular dynamics;
- describe how simulation trajectories can be analysed in order to link them to real world properties.
The ability to develop, to implement and to validate a computational model for simple liquids and chained molecules.The ability to develop, to implement and to validate a computational model for simple liquids and chained molecules.
Introduction to forcefields, forcefield details, forcefield applications. Introduction to energy minimisation techniques, rotational isomeric theory, molecular dynamics, Monte Carlo methods, trajectory analysis, discussion of recent computational research.
Due to COVID-19, teaching and assessment activities are being kept under review - see module enrolment pages for informationLectures: 17 hours;
Delivering and orals and listening to/assessing colleagues orals: 3 hours.
Private studyRevision: 30 hours;
Exercise sheets: 20 hours;
Report preparation: 15 hours;
Oral preparation: 15 hours.
Opportunities for Formative Feedback10 assignments over 11 weeks.
Methods of assessment
Due to COVID-19, teaching and assessment activities are being kept under review - see module enrolment pages for informationExercises on lecture material: 15%;
Final exam (2 hrs) on lecture material: 70%;
1500 - 2000 word report on simulation topic: 7.5%;
Oral presentation on simulation topic: 7.5%.
Reading listThe reading list is available from the Library website
Last updated: 19/04/2005
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