GROMACS Results Analysis and Visualization

Overview

This repository provides a scripts to handle and visualize Root Mean Square Deviation (RMSD) data from GROMACS .xvg files and other files like RMSF and RoG. The scripts is designed to process multiple files and plot them in a single, highly customizable graph using R and ggplot2. The graph is suitable for publication, offering detailed customization options for colors, legends, axis labels, and more.

Features

• XVG files handling: There are three shell scripts that prepare the xvg files from GROMACS to be easily inputed into R (ex. prepare_rmsd_xvg.sh).
• Visualization: Using ggplot2 and dplyer packages, this will yeild a nice figures for RMSD, RMSF, RoG.

Dependencies

• R: The script is written in R and requires the following packages:
  • ggplot2
  • dplyr

Contributing

Contributions are welcome! If you have ideas for additional features or improvements, please feel free to submit a pull request.