GROMACS Pro Suite

A comprehensive PyQt5 graphical interface for molecular dynamics (MD) simulations using GROMACS.

Overview

• gromacs.py: The main application. Runs the GUI dashboard which provides modules for the entire MD pipeline—from file preparation, solvation, and equilibration to production MD and advanced visualization (RMSD, PCA, Free Energy Landscapes).
• setup.sh: An automated installer for Debian/Ubuntu systems. It installs GROMACS, required system dependencies, sets up a Miniconda environment (gromacs_env), and launches the GUI.

Quick Start

To automatically install dependencies and launch the application:

chmod +x setup.sh
./setup.sh

To run it manually later:

conda activate ./gromacs_env
python gromacs.py

Developed by Meshram lab
Bioinformatics Centre, Savitribai Phule Pune University