Welcome to gRINN (get Residue Interaction Energies and Networks).
gRINN is a software tool for residue interaction-energy based investigation of protein Molecular Dynamics simulations.
Main functionality includes:
Calculation of pairwise amino acid non-bonded interaction energies from NAMD or GROMACS generated Molecular Dynamics (MD) simulation trajectories by interoperating with NAMD/GMX simulation engines.
Equal-time linear correlations between interaction energy time series.
Custom residue selections & multiple processor usage.
A visualization interface for:
- Viewing pairwise interaction energies and their correlations alongside an embedded PyMol molecular viewer.
- Protein Energy Network construction and visualization of simple residue-based local network metrics (Degrees, Betweenness Centrality and Closeness Centrality)
- Shortest path analysis.