What are Some Popular Molecular Dynamics Software Packages?
Several MD software packages are widely used in catalysis research:
GROMACS: Known for its high performance and versatility, GROMACS is often used for simulating biomolecular systems but is also suitable for catalytic processes. LAMMPS: Highly flexible and extensible, LAMMPS can simulate a wide range of materials, including metals and polymers, making it ideal for studying heterogeneous catalysis. AMBER: Primarily used for biomolecular simulations, AMBER can also be applied to study catalytic processes involving enzymes. NAMD: Designed for high-performance simulations of large biomolecular systems, NAMD is useful for understanding enzyme catalysis and protein-ligand interactions. CP2K: Specializes in mixed quantum-mechanics and molecular-mechanics (QM/MM) simulations, which are essential for studying catalytic reactions that involve bond formation and breaking.
