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MA7541 Methods in Molecular Simulation

MA7541 Methods in Molecular Simulation

Credits: 20 Convenor: Dr. Ruslan Davidchack Semester: 1
Prerequisites:
Assessment: Lab reports and coursework: 100% Examination: 0%
Lectures: 36 Problem Classes: none
Tutorials: none Private Study: 102
Labs: 12 Seminars: none
Project: none Other: none
Surgeries: none Total: 150

Subject Knowledge

Aims

The course is intended to provide a grounding in both molecular dynamics and Monte Carlo simulation techniques, and acquaint students with some "tricks of the trade".

Learning Outcomes

Students should know and understand a variety of techniques for modelling molecular system with both Monte Carlo and molecular dynamics approaches. Students should also have sufficient knowledge to set up the simulation of a system, develp and run a correct simulation procedure and compute various macroscopic properties of the system.

Methods

Class sessions, computer labs, and problem classes

Assessment

Marked problem sheets and lab reports

Subject Skills

Aims

Students should develop skills for modelling simple molecular systems and studying their properties.

Learning Outcomes

Students will gain scientific programming skills for carrying out molecular simulations of simple systems. By the end of the module students should be able to formulate the simulation goals; select and develop appropriate numerical methods for reaching the goals; write computer programs to numerically compute desired macroscopic quantities; estimate the error bounds for the obtained results; present and interpret these results in the context of an application.

Methods

Class sessions, computer lab sessions, and problem classes

Assessment

Marked problem sheets and lab reports

Explanation of Pre-requisites

Basic understanding of Newtonian dynamics, probability, thermodynamics; programming skills in C or Fortran.

Course Description

Computer simulation is an essential tool in studying the chemistry and physics of materials. Simulations allow us to develop and test models, to evaluate approximate theories, and to obtain detailed information about the structure and dynamics of model systems at the molecular level. The course covers a wide range of practical methods, taking students through the process of formulating the problem, developing the necessary software and, finally, making actual measurements of various static and dynamic properties of simulated substances.

Syllabus

Reading list

Recommended:

M.P. Allen and D.J. Tildesley, Computer simulation of liquids, Clarendon Press.

D.C. Rapaport, The art of molecular dynamics simulation, Cambridge University Press.

D. Frenkel and B. Smit, Understanding molecular simulation: From algorithms to applications, Academic Press.

Resources

Lecture rooms, computer labs.

Module Evaluation

Module questionnaires, module review, year review.

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