Re: [AMBER] MM-GBSA, acquire the value of each frame

From: Casalini Tommaso <>
Date: Wed, 13 Dec 2017 16:00:26 +0000

Hi Giovanni,
you should use the -eo flag (-eo <filename>) when you perform the MMPBSA (or MMGBSA) calculation.
There will be another output which contains all the energy values for complex, receptor and ligand for each frame.
All the best,
Da: Giovanni Grazioso []
Inviato: mercoledý 13 dicembre 2017 16.56
A: AMBER Mailing List
Oggetto: [AMBER] MM-GBSA, acquire the value of each frame


by MM-GBSA calculations the "binding free energy" of a ligand is
estimated as the "mean" of the values calculated on several frames.

I'd like to know the binding free energy value of the ligand in each
frame used by Does exist a way to acquire these data?

Thanks for the help


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