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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.

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.

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