Author/Authors :
Bryce، نويسنده , , Richard A. and Buesnel، نويسنده , , Robert and Hillier، نويسنده , , Ian H. and Burton، نويسنده , , Neil A.، نويسنده ,
Abstract :
A solvation model is described which utilises a hybrid quantum mechanical/molecular mechanical potential incorporating solvent polarization via a classical fluctuating charge method. The model is implemented within a molecular dynamics scheme which treats the fluctuating charges as dynamical variables and is validated using a number of dimers involving water.
