Smart Reaction Templating: A Graph-Based Method for Automated Molecular Dynamics Input Generation

Templater is a Python toolkit accompanying “Smart Reaction Templating: A Graph-Based Method for Automated Molecular Dynamics Input Generation” (Konrad & Meißner, J. Chem. Inf. Model., 2025, 65, 6038–6047, https://doi.org/10.1021/acs.jcim.5c00445). It automates preparation of reactive molecular dynamics workflows with LAMMPS bond/react, including force field reduction (reduce_ff.py), reaction template and mapping generation (create_bondreact.py), and creation of testing input scripts (lammps_files.py). Additional visualization and helper utilities are provided in the tools/ directory, and ready-to-run workflows are available in the examples/ directory to support reproducible setup and validation of reaction simulations.