[gmx-users] Re: GB-polarization

[Christian Mücksch]

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.

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



> 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,