molecular dynamics software

What Role Does Force Field Play in MD Simulations?

The accuracy of MD simulations largely depends on the force field used, which defines the potential energy of the system as a function of atomic positions. In catalysis, force fields must accurately represent interactions between reactants and the catalyst surface. Popular force fields in catalysis include CHARMM, OPLS-AA, and ReaxFF, each designed for different types of materials and interactions.

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