No, it is not.
Please check the AmberTools 13 user guide. The "-eo" option is described
very clear in the section describing how to run MMPBSA.py.
Best wishes
Vlad
On 02/20/2014 12:45 PM, Arun Kumar Somavarapu wrote:
>
>
> Hello Sir,
>
> Thanks for reply.
>
> I am not able to find option -eo. There is an option of -do
> (decomp_output_file), is that you are talking about?
>
> Regards
>
> On 2014-02-20 16:48, Vlad Cojocaru wrote:
>
>> 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 - 05:00:04 PST
