Generalized reaction field

I. G. Tironi, R. Sperb, P. E. Smith, W. F. van Gunsteren. A generalized reaction field method for molecular dynamics simulations. J Chem Phys 702 5451, 1995. 

Generalized reaction field from surface charge densities... 

Generalized Reaction Fields from Surface Charge Densities Rather than centering attention on the charges or distributed multipoles, at various positions inside the solute cavity, that induce the reaction field, one can instead focus on the cavity surface. In particular, the effect of the reaction field may be modeled by an appropriately distributed set of induced polarization charges (virtual charges) on the surface S of the dielectric, as already mentioned. The virtual charge density, a(r), for each location r on S is... 

Generalized Reaction Fields from Surface Charge Densities Ab initio formulations of the PCM model discussed earlier, undertaken primarily by Tomasi and co-workers (see, e.g.. Refs. 72, 73, 266, 267), have very recently been implemented into four different semiempirical packagcs.- - Available codes include MOPAC,30o,325 a locally modified s version of MOPAC, oo and VAMP.302 While the model used by Negre et al. o NDDO Hamiltonians follows exactly the derivation of Equations [23] and [27], those of Wang and... 

A Generalized Reaction Field Method for Molecular Dynamics Simulations. 

In this paper we have developed the main features of a Self-Consistent Reaction Field Model of solvation based on the use of generalized reaction field factors which enable us to relate the perturbation caused by the solvent on the solute to the multipole moments of the solute. 

The above-mentioned works were based on simplified representations of the solvent charge- and polarizability-distribution, and use dipolar approximation to solute-solvent interactions. A generalized version of this microscopical reaction field theory was recently proposed by Tapia [211]. In the following we present the generalized reaction field model from a slightly different aspect. We show that one can obtain the relevant equations from the coupled set of group function equations for the solute and solvent subsystems [212]. 

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