Comparing induced point-dipoles and Drude oscillators.

  title={Comparing induced point-dipoles and Drude oscillators.},
  author={Michael Schmollngruber and Volker Lesch and Christian Schr{\"o}der and Andreas Heuer and Othmar Steinhauser},
  journal={Physical chemistry chemical physics : PCCP},
  volume={17 22},
Classical Molecular Dynamics simulations describing electrostatic interactions only by point charges can be augmented by the inclusion of atomic polarisabilities modelling charge flexibility. Two widely used models, Drude oscillators and induced point-dipoles, are compared in a systematic study using their respective implementations in CHARMM and AMBER. The question of necessity and importance of polarisable hydrogen atoms is raised and two implementations, in an implicit or explicit manner… 

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