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Previous: MA4021 Wavelets and Signal Processing
MA4041 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
- Computer simulations as numerical experiments;
- Model systems and interaction potentials;
- Studying small systems: periodic boundary conditions, truncating
potentials, Ewald sums;
- Molecular dynamics: integrating equations of motion;
- Constraint dynamics;
- Event-driven algorithms for hard-wall potentials;
- Increasing efficiency: cell subdivision, neighbour lists,
force tabulation;
- Monte Carlo methods: importance sampling, Metropolis method;
- Measuring system properties;
- Calculation of thermodynamic, structural and dynamical
properties;
- Equilibration, statistical sampling, error estimates;
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.
Next: MA4101 Algebraic Topology
Up: ModuleGuide03-04
Previous: MA4021 Wavelets and Signal Processing
Author: C. D. Coman, tel: +44 (0)116 252 3902
Last updated: 2004-02-21
MCS Web Maintainer
This document has been approved by the Head of Department.
© University of Leicester.