On Thu, Apr 14, 2016 at 6:34 AM, Ayesha Kanwal <ayesha_comsian.hotmail.com>
wrote:
> Hi all,
> i want to embed amber Tool 14 in GUI which is python based any one that
> can help me how can i embed from amberTool 14 MMPBSA.py for the
> calculation of energies. Actually i want to calculate MMPBSA/GBSA by
> browsing files not by using command.
> How can i embed it in a python based GUI like Boa constructor??
>
By writing code to do that. MMPBSA.py is a command-line utility, as are
most of the Amber programs. By reading the MMPBSA.py source code, you
should hopefully be able to figure out how to reuse most of the code while
embedding it in your program.
If you want to use parts of Amber in a custom GUI interface, you will need
to grok the various APIs that are available (e.g., pytraj, ParmEd's Python
API, sander's Python API, and MMPBSA.py's Python API) and use them in your
own GUI-driven programs that you write. This is true of any program out
there.
HTH,
Jason
--
Jason M. Swails
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Received on Sun Apr 17 2016 - 09:30:03 PDT
