1. System Preparation: Define the initial positions of atoms and molecules in the system. This involves setting up the catalyst structure and placing reactants in proximity to the active sites. 2. Force Field Selection: Choose an appropriate force field to describe the interactions between particles. This includes parameters for bond lengths, angles, dihedrals, and non-bonded interactions. 3. Simulation Execution: Solve Newton’s equations of motion iteratively to simulate how the system evolves over time. This requires substantial computational resources. 4. Data Analysis: Analyze the trajectories to extract meaningful information such as reaction pathways, activation energies, and diffusion coefficients.
