Repository Overview

This repository contains scripts and selected results generated during the MSci Chemistry with Scientific Computing final-year project.

Data and Script Availability

• 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.

Repository Contents

• 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.