reacnetgenerator

ReacNetGenerator extracts and visualizes reaction networks from reactive MD trajectories by identifying chemical species and tracking their concentrations over time. It processes bond information from LAMMPS dump files or XYZ trajectories to generate network diagrams and CSV data.

Reaction pathway extraction accepts LAMMPS dump files with explicit bond information or XYZ trajectories with bond detection. These input formats allow the tool to identify chemical species, map reaction pathways, and track species concentrations over time.

Yes, ReacNetGenerator applies to post-simulation analysis of catalytic systems, combustion, and surface reactions from ReaxFF or AIMD trajectories. It identifies chemical species, reaction pathways, and kinetics specific to these complex chemical environments.

Yes, running ReacNetGenerator for MD trajectory analysis requires a compatible Python environment. You must ensure the tool is installed alongside your trajectory files to execute the network extraction and visualization workflow successfully.

ReacNetGenerator outputs visual reaction network diagrams and CSV data files from reactive molecular dynamics trajectories. These outputs enable further analysis of identified species, reaction pathways, and tracked concentrations over time.

You can automate reaction network visualization and reporting by integrating ReacNetGenerator into the CatGo workflow. This integration streamlines post-simulation analysis by automatically extracting networks and generating reports from your MD trajectory files.