This repository contains scripts and selected results generated during the MSci Chemistry with Scientific Computing final-year project.
- The D-NEMD setup and analysis scripts from within the research group are available upon request but are not included here, as they form the basis of a paper currently under review.
- Trajectory files generated during this project are also available upon request. These are not made public as advised by my supervisor, as they may be published later.
- Several datasets, including PCA outputs and the majority of salt bridge analysis files, exceed GitHub’s file size limits and are therefore not included. These are also available upon request.
-
analysisnotebooks/
Jupyter notebooks used for data analysis and figure creation throughout the project. -
HPC_Scripts/
Sample commands and scripts used on the BluePebble HPC system.
The other directories contain various output data, primarily from the EQ analysis section of the project.