Energy-conserving molecular dynamics is not energy conserving
Lina Zhang, Yi-Fan Hou, Fuchun Ge, Pavlo O. Dral
Abstract
, even for trajectories with unknown or discontinuous potential energy. Such an approach introduces new standards for evaluating MD by focusing on the true-energy conservation and can help in developing more accurate methods for simulating molecular and materials properties.
Topics & Concepts
Molecular dynamicsEnergy conservationEnergy (signal processing)Potential energyComputer scienceStatistical physicsRealization (probability)Conservation of energyQuality (philosophy)Simple (philosophy)PhysicsClassical mechanicsMathematicsEcologyQuantum mechanicsStatisticsBiologyEpistemologyPhilosophyMachine Learning in Materials ScienceProtein Structure and DynamicsAdvanced Chemical Physics Studies