[gmx-users] Role of epsilon_rf in implicit solvation

[Christian Mücksch]

Dear users,

I've got yet another question about the implicit solvent models used in 
Gromacs. I saw in some simulations that epsilon_rf was set to 0 meaning 
infinite dielectric constant. The manual is not clear about this, since 
it is mentioned in combination with reaction field only.

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?

Best regards,
Christian

-- 
Christian Mücksch
Department of Physics
TU Kaiserslautern
Erwin Schrödinger Straße
67663 Kaiserslautern
Germany

Phone: +49 (0)631 205 4287
Fax:   +49 (0)631 205 4965
Email: muecksch at rhrk.uni-kl.de