Je. Roberts et al., THE REACTION FIELD METHOD IN MOLECULAR-DYNAMICS SIMULATIONS OF POINT-POLARIZABLE WATER MODELS, Molecular physics, 88(4), 1996, pp. 1089-1108
Models of liquid water have been studied that, while conceptually simp
le, incorporate the contributions from both molecular polarizability a
nd long-range interactions explicitly. The models use nuclei-centred p
olarizable point-dipoles in conjunction with the reaction field method
, assuming a rigid molecular geometry. In a molecular dynamics impleme
ntation of such models, the presence of the reaction held term gives r
ise to specific additional torques; these are most readily accounted f
or by a force redistribution method, thus allowing for the use of stan
dard constraint dynamics. It is found that determination of the 'true'
induced polarization via iteration does not necessarily involve a lar
ge computational overhead and hence constitutes a viable alternative t
o the extended Lagrangian methods that imply internal molecular fluctu
ations. As an example of this class of water models, the parametrizati
on of simple three- and four-site models with an oxygen-centred isotro
pic polarizability term has been considered. The results are compared
with findings from other recent simulations of polarizable water and i
llustrate some major trends concerning the effects of the precise spec
ification of the model on structure, energetics and dynamics.