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Most classical molecular dynamics (MD) simulations employ potential functions that do not account for the effects of induced electronic polarization between atoms, instead treating atoms as simple fixed point charges. Incorporating the influence of polarization in large-scale simulations is a critical challenge in the progress toward computations of increased fidelity, providing a more realistic and accurate representation of microscopic and thermodynamic properties.
Movie (Youtube) 
Source: Implementing the Drude Polarizable Force Field in NAMD, Theoretical and Computational Biophysics Group, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign.

Most classical molecular dynamics (MD) simulations employ potential functions that do not account for the effects of induced electronic polarization between atoms, instead treating atoms as simple fixed point charges. Incorporating the influence of polarization in large-scale simulations is a critical challenge in the progress toward computations of increased fidelity, providing a more realistic and accurate representation of microscopic and thermodynamic properties.

Movie (Youtube

Source: Implementing the Drude Polarizable Force Field in NAMDTheoretical and Computational Biophysics GroupBeckman Institute for Advanced Science and TechnologyUniversity of Illinois at Urbana-Champaign.