[gmx-users] Re: GB-polarization
muecksch at rhrk.uni-kl.de
Tue Nov 9 20:12:19 CET 2010
Thanks for the clarification but I can't find anything in the .log or
.edr-files that would correspond to the non-polar solvation energy.
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Email: muecksch at rhrk.uni-kl.de
> 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
>> > 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,
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