Dear Eliac,
> Just to make sure I got it right.
> EGB(AM1)=EGB+AM1SCF(in solvent)-AM1SCF(gas)
> Is that right?
Yes, this will give you the GB solvation energy both for QM and QM/MM for a given structure/geometry (I am assuming that you obtain your SCF energies from single point calculations with and without GB solvation model). It is identical to subtracting the total energies with and without GB model because the classical MM energy terms are not affected by the GB field.
> Is there any reference to this equation?
Not that I know. I think it is obvious enough that it does not require a reference.
All the best,
Andy
--
Dr. Andreas W. Goetz
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
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Received on Wed Jan 05 2011 - 22:00:03 PST
