GRAVITy - GROMACS Rapid Analysis and Visualization Interface Tool -y

GRAVITY is an intuitive and powerful command-line-based tool designed to streamline and simplify molecular dynamics (MD) simulations using GROMACS. Developed with bioinformaticians and computational biologists in mind, GRAVITY provides a user-friendly interface for setting up, executing, and analyzing MD simulations of proteins, ligands, and their complexes.

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Features

• Automated Workflow: Simplifies the setup of MD simulations, including energy minimization, equilibration, and production runs.
• Visualization Options: Generate plots for RMSD, RMSF, radius of gyration, and other essential metrics.
• Customizable Parameters: Adjust simulation box size, solvent model, and other GROMACS parameters effortlessly.
• Error Detection: Built-in error handling ensures smoother simulation runs.
• Batch Processing: Process multiple simulations efficiently using a single configuration file.

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Installation

• 1. Clone the repository:

git clone https://github.com/AtharvaTilewale/GRAVITy

• 2. Installation and Setup:

cd GRAVITy
bash setup

• 3. Run the program:

gravity