An Explanation of the Flying Ice Cube Effect: How Simple Velocity Rescaling and the Berendsen Thermostat Lead to the Violation of the Equipartition Theorem


By integrating the classical Newtonian equations of motion, molecular dynamics simulations naturally sample the microcanonical ensemble due to conservation laws. For comparison with experiment, it is often desirable to sample... [ view full abstract ]


  1. Efrem Braun (UC Berkeley)
  2. Mohamad Moosavi (Ecole Polytechnique Federale de Lausanne)
  3. Berend Smit (Ecole Polytechnique Federale de Lausanne)

Topic Area

Advances in molecular simulation


AMS-1 » Parallel Session - Advances in Molecular Simulation (14:30 - Wednesday, 6th September, Pentland Suite)

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