Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation

@inproceedings{RenPolarizableAM,
  title={Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation},
  author={Pengyu Ren and Jay W. Ponder}
}
A new classical empirical potential is proposed for water. The model uses a polarizable atomic multipole description of electrostatic interactions. Multipoles through the quadrupole are assigned to each atomic center based on a distributed multipole analysis (DMA) derived from large basis set molecular orbital calculations on the water monomer. Polarization is treated via self-consistent induced atomic dipoles. A modified version of Thole’s interaction model is used to damp induction at short… CONTINUE READING