Hi, Giovanni
During you submission you can use the flag '-eo'. It will create a CSV file
with the energy for each frame.
Danilo
On Wed, Dec 13, 2017 at 1:56 PM, Giovanni Grazioso <
giovanni.grazioso.unimi.it> wrote:
> 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
> Università 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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--
*Dr. Danilo OlivierCentro Multiusuário de Inovação Biomolecular -
CMIBInstituto de Biociências, Letras e Ciências Exatas - IBILCE/UNESP São
José do Rio Preto - SP*
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Received on Wed Dec 13 2017 - 08:30:04 PST
