AMBER Archive (2007)

Subject: AMBER: GB vs. Invacuo Energies

From: Seth Lilavivat (sethl_at_gatech.edu)
Date: Wed Jun 06 2007 - 09:38:32 CDT

Dear Amber Community,

I've run restrained MD refinements using both invacuo and GB solvation
models. I would like to compare energies but they seem to be scaled
much differently. The invacuo structures on the scale of -700
kcal/mol whereas the GB ones are on the scale of -3900 kcal/mol. How
can I compare the energies of these two structures?

Thanks,
Seth
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