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Drude particle
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.
==Classical Drude Oscillator==
Most force fields in current practice represent individual atoms as hard spheres interacting according to the laws of Newtonian mechanics. To each atom, a single electric charge is assigned that doesn't change during the course of the simulation. However, such models cannot have induced dipoles or other electronic effects due to a changing local environment.
Classical Drude particles are massless virtual sites carrying a partial electric charge, attached to individual atoms via a harmonic spring. The spring constant and relative partial charges on the atom and associated Drude particle determine its response to the local electrostatic field, serving as a proxy〔MacKerell AD. (2004). Empirical force fields for biological macromolecules: Overview and issues. ''J Comp Chem'' 25(13): 1584-1604.〕 for the changing distribution of the electronic charge of the atom or molecule. However, this response is limited to a changing dipole moment. This response is not enough to model interactions in environments with large field gradients, which interact with higher order moments.
抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』
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