Dear all
I realise that implicit solvation is only parameterised for water, but
I'd like to try to simulate less polar solvents implicitly.
Reading in the manual, there are several Generalised Born implicit
solvent models to choose from as well as Poisson-Boltzmann.
Does anyone have any suggestions as to which model would be most
applicable for an organic solvent or which would be easiest to adapt?
I'll need to set the external dielectric constant to that of the organic
solvent, but what else should I change, just to get a crude
representation of the solvent?
Many thanks
Mike
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Received on Sun Mar 02 2008 - 06:07:44 PST
