Matches in DBpedia 2015-10 for { ?s ?p "In molecular dynamics (MD) simulations, the flying ice cube effect is a numerical integration artifact in which the energy of high-frequency fundamental modes is drained into low-frequency modes, particularly into zero-frequency motions such as overall translation and rotation of the system. The artifact derives its name from a particularly noticeable manifestation that arises in simulations of particles in vacuum, where the system being simulated acquires high linear momentum and experiences extremely damped internal motions, freezing the system into a single conformation reminiscent of an ice cube or other rigid body flying through space. The artifact is entirely a consequence of molecular dynamics algorithms and is wholly unphysical, since it violates the principle of equipartition of energy. This is one of several unphysical artifacts that can be observed in molecular dynamics simulations, often arising from the need to balance numerical accuracy with computational efficiency sufficient to achieve adequate sampling of dynamics. The artifact can also occur in generalizations of classical MD simulations, as with Drude oscillators."@en }
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- Flying_ice_cube abstract "In molecular dynamics (MD) simulations, the flying ice cube effect is a numerical integration artifact in which the energy of high-frequency fundamental modes is drained into low-frequency modes, particularly into zero-frequency motions such as overall translation and rotation of the system. The artifact derives its name from a particularly noticeable manifestation that arises in simulations of particles in vacuum, where the system being simulated acquires high linear momentum and experiences extremely damped internal motions, freezing the system into a single conformation reminiscent of an ice cube or other rigid body flying through space. The artifact is entirely a consequence of molecular dynamics algorithms and is wholly unphysical, since it violates the principle of equipartition of energy. This is one of several unphysical artifacts that can be observed in molecular dynamics simulations, often arising from the need to balance numerical accuracy with computational efficiency sufficient to achieve adequate sampling of dynamics. The artifact can also occur in generalizations of classical MD simulations, as with Drude oscillators.".