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

From: Casalini Tommaso <tommaso.casalini.chem.ethz.ch>
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,
Tommaso
________________________________________
Da: Giovanni Grazioso [giovanni.grazioso.unimi.it]
Inviato: mercoledý 13 dicembre 2017 16.56
A: AMBER Mailing List
Oggetto: [AMBER] MM-GBSA, acquire the value of each frame

Hi,

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 MMPBSA.py. Does exist a way to acquire these data?

Thanks for the help

Giovanni







*****************************************************************
Giovanni GRAZIOSO
Dipartimento di Scienze Farmaceutiche - DISFARM
UniversitÓ degli Studi di Milano
Via L. Mangiagalli 25 - 20133 Milano (Italy)
Office: +039/02503-19352 - Lab: +039/02503-19351
Fax: +039/02503-19359 - E-mail: giovanni.grazioso.unimi.it
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Received on Wed Dec 13 2017 - 08:30:03 PST
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