Molecular dynamics simulations aim at solving the equations of motion of the atoms belonging to a molecular system using explicit time propagation and taking into account the effect of temperature on the atomic velocities (as opposite to geometry optimization). The interatomic forces can be described in classical (MM), quantum (QM) or mixed (QM/MM) frameworks.

Molecular dynamics simulations aim at solving the equations of motion of the atoms belonging to a molecular system using explicit time propagation and taking into account the effect of temperature on the atomic velocities (as opposite to geometry optimization). The interatomic forces can be described in classical (molecular mechanics, MM), quantum (quantum mechanics, QM) or mixed (QM/MM) frameworks. A number of constraints can be applied to part of the system in order to simplify the problem. For instance, intramolecular bonds are often constrained in MM simulations.

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