WebAbstract The flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes the violation of the equipartition theorem, affecting both structural and dynamic properties. The reason for this artifact and the conditions under which it occurs have not been fully understood. WebAug 3, 2024 · The flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes the violation of the …
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WebMar 24, 2024 · We provide tantamount evidence that interfacial systems are susceptible to substantial flying ice cube effects and demonstrate that the traditional Nosé-Hoover … In molecular dynamics (MD) simulations, the flying ice cube effect is an 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 d… note of js
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WebThe specific problems addressed in this work are velocity intialization techniques that are consistent with the CICMD equipartition priniciple, techniques for nulling momentum drift, … WebOct 9, 2024 · The flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes violation of the equipartition … WebMar 17, 2024 · The DoS plot illustrates the flying ice cube effect by showing a thermostat-dependent misproportion of high-frequency vibrational modes and low-frequency translations and rotations. The presence of metal surface modifies the water degrees of freedom and the entropy reflecting the mobility constraint due to the surface, and … how to set friend nicknames on discord