- #1
j-lee00
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For classical molecular dynamics what does the classical bit refer to?
What is non-classical molecular dynamics?
What is non-classical molecular dynamics?
Classical molecular dynamics is a simulation method that models particles as classical particles with no quantum effects, while non-classical molecular dynamics includes quantum effects such as electron delocalization and nuclear quantum tunneling.
Classical molecular dynamics simulations are suitable for large systems with a high number of particles, such as liquids, gases, and solids. They are also useful for understanding the dynamics of simple chemical reactions.
Classical molecular dynamics simulations do not account for quantum effects, which can be significant in some systems. They also rely on classical force fields, which may not accurately represent the interactions between particles.
Non-classical molecular dynamics simulations use quantum mechanics to model the behavior of particles, taking into account effects such as electron delocalization and nuclear quantum tunneling. This allows for a more accurate representation of certain systems.
Classical molecular dynamics simulations are useful for studying large systems with a high number of particles, while non-classical molecular dynamics simulations are better suited for systems where quantum effects are important, such as biological molecules or materials with strong quantum effects.