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
git clone https://github.com/AtharvaTilewale/GRAVITy
- 2. Installation and Setup: