Advanced Chemistry Practical - Computational
University of Bath, Department of Chemistry 2018-2019
Welcome to the advanced chemistry practical - computational. In this four week practical you will:
- Be introduced to the concept of molecular dynamics simulations and build your own,
- Use molecular dynamics to simulate the phase diagram of a near-ideal two-dimensional gas,
- Apply molecular dynamics to understand the transfport properties of a real material,
- Discover the properties of new materials through defect and dopant introduction.
All of the required materials are available on this webpage, except from the executable version of the molecular dynamics softwares DLPOLY and METADISE, which can be downloaded from here. You should then download the material on this webpage, using the green Clone or download button in the upper right and selecting Download ZIP. Both of these downloads will be ZIP files, you should extract them both and put the contents somewhere sensible in your H: drive.
Once you have downloaded and unzipped the material, please go to