per.larsson at sbc.su.se
Thu Nov 4 21:31:50 CET 2010
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.
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
> Phone: +49 (0)631 205 4287
> Email: muecksch at rhrk.uni-kl.de
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