Several software tools are widely used in the field of computational catalysis:
VASP: A software package for performing ab initio quantum mechanical calculations. Gaussian: A suite of programs for computational chemistry that offers DFT and other quantum chemical methods. LAMMPS: A classical molecular dynamics code with a focus on materials modeling. GROMACS: A versatile package for molecular dynamics, primarily designed for biomolecular systems. Catalyst by Schrödinger: A software tool specifically designed for the discovery and optimization of catalytic processes.
