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https://github.com/aglowraph/gromacs-xvg-plot-script
A Python script for automating the plotting of .xvg files from GROMACS simulations, with dynamic labeling, time unit detection, and colorful visualization. This script reads, plots, and saves each .xvg file in the same directory, making data analysis more efficient.
https://github.com/aglowraph/gromacs-xvg-plot-script
automation computational-chemistry data-visualization gromacs matplotlib molecular-dynamics numpy python scientific-computing xvg-plotting
Last synced: 25 days ago
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A Python script for automating the plotting of .xvg files from GROMACS simulations, with dynamic labeling, time unit detection, and colorful visualization. This script reads, plots, and saves each .xvg file in the same directory, making data analysis more efficient.
- Host: GitHub
- URL: https://github.com/aglowraph/gromacs-xvg-plot-script
- Owner: AglowRaph
- Created: 2024-11-14T23:18:09.000Z (about 1 month ago)
- Default Branch: main
- Last Pushed: 2024-11-15T00:20:17.000Z (about 1 month ago)
- Last Synced: 2024-11-28T04:07:31.830Z (25 days ago)
- Topics: automation, computational-chemistry, data-visualization, gromacs, matplotlib, molecular-dynamics, numpy, python, scientific-computing, xvg-plotting
- Language: Python
- Homepage:
- Size: 10.7 KB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
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Metadata Files:
- Readme: README.md
Awesome Lists containing this project
README
# GROMACS .xvg Plotting Script
This is Python script to automate the plotting of `.xvg` files generated by GROMACS, with proper labeling, dynamic time unit detection, and colorful plots. This script reads data from `.xvg` files, assigns meaningful labels based on file contents, and saves the plots as `.png` images.
## Features
- **Automatic Axis Labeling**: Labels for y-axis based on common GROMACS output keywords (e.g., Potential, RMSD, Density).
- **Time Unit Detection**: Detects and uses the appropriate time unit (e.g., `ps`, `ns`, `fs`) from each `.xvg` file header.
- **Colorful Plots**: Randomized colors for each plot line to distinguish different files.
- **Batch Processing**: Processes all `.xvg` files in the folder, creating individual plot images for each file.
## Requirements
- **Python 3**
- **numpy**
- **matplotlib**
Install the dependencies using:
```bash
pip install numpy matplotlib