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Drude particles are model oscillators used to simulate the effects of electronic polarizability in the context of a classical molecular mechanics force field. They are inspired by the Drude model of mobile electrons and are used in the computational study of proteins , nucleic acids , and other biomolecules .
The Drude model of electrical conduction was proposed in 1900 [1] [2] by Paul Drude to explain the transport properties of electrons in materials (especially metals). Basically, Ohm's law was well established and stated that the current J and voltage V driving the current are related to the resistance R of the material.
The model is named after the Dutch physicist Hendrik Antoon Lorentz. It is a classical, phenomenological model for materials with characteristic resonance frequencies (or other characteristic energy scales) for optical absorption, e.g. ionic and molecular vibrations, interband transitions (semiconductors), phonons, and collective excitations ...
Assuming charge density oscillations () = the continuity equation: = = the Gauss law = and the conductivity = () taking the divergence on both sides and substituting the above relations: = () which is always true only if + = But this is also the dielectric constant (see Drude Model) = + and the condition of transparency (i.e. from a certain ...
CHARMM also includes polarizable force fields using two approaches. One is based on the fluctuating charge (FQ) model, also termed Charge Equilibration (CHEQ). [13] [14] The other is based on the Drude shell or dispersion oscillator model. [15] [16] Parameters for all of these force fields may be downloaded from the Mackerell website for free. [17]
The Tauc–Lorentz model is a mathematical formula for the frequency dependence of the complex-valued relative permittivity, sometimes referred to as the dielectric function. The model has been used to fit the complex refractive index of amorphous semiconductor materials at frequencies greater than their optical band gap .
With the penny potentially about to become extinct as a result of President Donald Trump's guidance to the Treasury Department to stop production of the one-cent coin, attention may perhaps soon ...
Paul Karl Ludwig Drude (German: [ˈpaʊl ˈdʁuːdə]; 12 July 1863 – 5 July 1906) was a German physicist known for developing the Drude model, which explains how electrons move in metals. Education