Please check the "-eo" option when running MMPBSA.py ... This outputs a
file with energies at every processed frame.
Best
Vlad
On 02/20/2014 12:12 PM, Arun Kumar Somavarapu wrote:
>
>
> Hello Sir,
>
> I am calculating free energy of a protein ligand complex and want to see
> the binding energy variation in each frame through out time scale. After
> sing MMPBSA.py I am able to see only one value for Delta G binding
> energy in FINAL_RESULTS_MMPBSA.dat file.
>
> I have also checked MMPBSA_complex_pb.mdout where individual energies
> are present to each trj frame, will these be further processed to get
> final binding energy for each frame?
>
> or else, if there is any other method please guide me.
>
> Thanking you.
>
> Regards
>
--
Dr. Vlad Cojocaru
Max Planck Institute for Molecular Biomedicine
Department of Cell and Developmental Biology
Röntgenstrasse 20, 48149 Münster, Germany
Tel: +49-251-70365-324; Fax: +49-251-70365-399
Email: vlad.cojocaru[at]mpi-muenster.mpg.de
http://www.mpi-muenster.mpg.de/research/teams/groups/rgcojocaru
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Received on Thu Feb 20 2014 - 03:30:03 PST
