On Sun, Sep 20, 2015 at 6:09 PM, <anilkumarsahoo.physics.iisc.ernet.in>
wrote:
> Dear AMBER users,
>
> I have calculated the entropy contribution to the binding of a
> receptor-ligand system for 10 frames, using the mmpbsa.py.MPI code of
> AMBER 14 tools. I used the normal mode method for calculating the
> vibrational entropy part. The final results print the average and errors
> over 10 frames.
> I am interested to know how to get the
> information for each frames from the
> complex.out, receptor.out and ligand.out file
> created. Or, is there any other method to get
> the information for each frames?
>
You can use the "-do" flag to write a CSV file with data for each frame.
Also, you can use the API directly in Python if you are familiar with (and
like programming/scripting in) Python. Details are in the AmberTools
manual.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sun Sep 20 2015 - 19:30:02 PDT
