Gro2mat

Gro2mat provides access to Gromacs molecular dynamics output files in MATLAB for trajectory analysis and prototyping of mathematical and statistical methods.

Key Features:

• Fast parsing: Direct parsing of the binary xtc-format with orders-of-magnitude speed advantage compared to pdb/ascii-based methods.
• Direct format compatibility: Supports direct parsing of binary xtc-format and several other common Gromacs output formats without format conversion.
• MATLAB integration for analysis: Exposes trajectory and time-resolved atomic coordinates in MATLAB for mathematical and statistical analyses and rapid prototyping.
• Large dataset handling: Leverages MATLAB computational capabilities to process large MD datasets for time-resolved analyses.

Scientific Applications:

• Trajectory analysis and method development: Enables application and rapid prototyping of advanced mathematical and statistical methods on Gromacs trajectories within MATLAB.
• Monitoring molecular interactions and dynamics: Provides time-resolved atomic-scale coordinates to investigate molecular interactions and dynamics over simulation time.

Methodology:

Direct parsing of Gromacs binary xtc-format and other common Gromacs output formats within MATLAB, leveraging MATLAB computation to access trajectory data and handle large MD datasets.