[gmx-users] Role of epsilon_rf in implicit solvation

[Per Larsson]

Hi!

It would be nice to have reaction-field for GB as well, but currently this is not the case.
The polarisation energy is scaled using (1.0/epsilon_r - 1.0/gb_epsilon_solvent) always, epsilon_rf is never used.

Cheers
/Per



19 nov 2010 kl. 12.30 skrev Christian Mücksch:

> So is this epsilon_rf also used in combination in implicit solvent models regarding the dielectric constant beyond cut-off? If yes, what would be an appropriate value for this constant?