Re: CCL:Alternative to dielectric for polarization in Poisson equation.



Look for polarizable force fields like the Direct Reaction Field approach
by van Duijnen et al.:

van Duijnen et al. Int.J.Quant.Chem.,Quant.Chem.Symp. 29 (1995) 523-532
van Duijnen et al. International Journal of Quantum Chemistry 60 (1996) 1111-1132
van Duijnen/Swart, Journal of Physical Chemistry A 102 (1998) 2399-2407

On Friday, Jan 9, 2004, at 19:59 Europe/Amsterdam, Don Steiger wrote:

Hello,

I would like to use the Poisson Boltzmann equation to model
polymerization. This approach requires the use of a dielectric value for
the monomers. When the monomers are far apart, this may produce
reasonable results. However, as the monomers approach each other, a
constant scalar dielectric model will break down. Does anybody know of
any papers that correct for polarization using some other approach?


Thanks,

Don


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