Polarization and charge transfer in classical molecular dynamics

1) Polarization and charge transfer are important effects usually neglected in classical molecular dynamics simulations. 2) The document presents a new charge transfer model, QTPIE, that corrects deficiencies in existing fluctuating charge models while maintaining similar computational cost. 3) Simulations of linear water chains using QTPIE demonstrate quantitative polarization trends and qualitative charge transfer trends that agree with ab initio results, showing an improvement over existing models.