Welcome to the advanced chemistry practical - computational. In this eight week practical you will:
- Be introduced to the concept of molecular dynamics simulations and understand the concept of force fields,
- Use molecular dynamics to simulate the phase diagram of a near-ideal two-dimensional gas,
- Apply molecular dynamics to understand the transport 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. 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.
The executable codes required to run the bigger simulations that you will carry out later today are not included in this repository and can be can be downloaded from here. Please download, unzip and then copy these files to the Code/ folder in your downloaded version of this repository.
Before going any further you should ensure that you have downloaded both this repository, the codes and crucially, ensure that the codes are stored in the Code folder in the repository.
In this repository you will find four folders containing the material for each week of the course. There is a README file in each folder explaining what you need to do to get started on that week.
Once you have downloaded, unzipped the material and organised your repository, please go to Week_1.
