Article ID: 1002 - Last Modified: December 4, 2010
I am setting up an Impact simulation with a continuum solvent model. To what does the Dielectric constant value in the Potential folder refer?
The Dielectric constant value in the Potential folder is the dielectric constant used in the electrostatic term of the molecular mechanics force field. In addition to this force field dielectric constant, the two continuum solvent models (SGB, PBF) have their own interior (solute) and exterior (solvent) dielectric constants. The PBF exterior dielectric constant is 80.0, and the interior dielectric is taken from the force field Dielectric constant set in the Potential folder. In contrast, the interior and exterior dielectric constants for the SGB model are independent of the force field dielectric constant; these have default values of 1.0 and 80.0, respectively.
Keywords: Impact, continuum solvation, dielectric constant
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