Hi Jason,
Thank you for the help. Both ways you suggested, it works.
Thanks and regards,
Anil Kumar Sahoo
> 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 Mon Sep 21 2015 - 06:30:03 PDT
