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: d.b.adolf@leeds.ac.uk, g.r.davies@leeds.ac.uk

Taught: Semester 2 (Jan to Jun) View Timetable

Year running 2005/06

Pre-requisites

PHYS1030, PHYS2160, PHYS2170 or equivalents

This module is approved as an Elective

Objectives

By 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.

Skills outcomes
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.

Syllabus

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.

Teaching methods

Lectures: 17 hours;

Delivering and orals and listening to/assessing colleagues orals: 3 hours.

Private study

Revision: 30 hours;
Exercise sheets: 20 hours;
Report preparation: 15 hours;
Oral preparation: 15 hours.

Opportunities for Formative Feedback

10 assignments over 11 weeks.

Methods of assessment

Exercises 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 list

The reading list is available from the Library website

Last updated: 19/04/2005

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