[gmx-users] GB-polarization

[Per Larsson]

Hi!

Yes, the GB-polarization energy corresponds to the solvent-solute electrostatics polarization energy.
The non-polar part of the solvation energy (the solvent-solvent cavity term and the solute-solvent vdw-term) are named Non. polar solvation (or something like that) in the log-file.

/Per
 
4 nov 2010 kl. 11.10 skrev Christian Mücksch:

> Dear all,
> 
> I've got a general question regarding implicit solvent simulations.
> Using g_energy there's an option to print out the GB-polarization. Is that the solvent-solute electrostatics polarization free energy?
> 
> How can one interpret a rise or decrease in the GB-polarization?
> 
> Kind regards,
> 
> -- 
> Christian Mücksch
> Department of Physics
> TU Kaiserslautern
> Erwin Schrödinger Straße
> 67663 Kaiserslautern
> Germany
> 
> Phone: +49 (0)631 205 4287
> Email: muecksch at rhrk.uni-kl.de
> 
> -- 
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