thank you jason
i found an error while running amber command an its very first time i found this error. i could not find this error that anyone post it any where on search engine :
fareeha.fareeha-HP-ProOne-600-G1-AiO:~/Desktop/amber14$ export AMBERHOME=/home/fareeha/Desktop/amber14
fareeha.fareeha-HP-ProOne-600-G1-AiO:~/Desktop/amber14$ $AMBERHOME/bin/MMPBSA.py -O -i mgbs.in -o FINAL_RESULTS_MMPBSA.dat -sp ras-raf_solvated.prmtop -cp ras-raf.prmtop -rp ras.prmtop -lp raf.prmtop -y prod.mdcrd
InputError: Invalid input. Terminate each namelist prior to starting another one.
Enter `MMPBSA.py --help` for help
> Date: Sun, 17 Apr 2016 12:27:03 -0400
> From: jason.swails.gmail.com
> To: amber.ambermd.org
> Subject: Re: [AMBER] how to embed amber14
>
> 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 Mon Apr 18 2016 - 04:00:03 PDT
