What Software Tools Are Commonly Used for MD Simulations in Catalysis?
Several software tools are popular for conducting MD simulations in catalysis research. GROMACS, LAMMPS, and NAMD are widely used for classical MD simulations. These tools offer high performance and flexibility for simulating a variety of systems. For more specialized simulations, such as those involving quantum mechanical effects, hybrid methods like QM/MM (Quantum Mechanics/Molecular Mechanics) are employed, with software like CP2K and Gaussian. These tools allow researchers to model complex catalytic systems with a combination of classical and quantum mechanics.
