Hello Sir
But it generated so many pdb files, suppose if I need five from out of 2500 frames, then what will be the script.Please let me know.
regards,
Souvik Sur
Ph. D. Student
Department Of Chemistry
University Of Delhi
India
> Date: Mon, 19 Mar 2012 11:17:12 -0400
> From: jason.swails.gmail.com
> To: amber.ambermd.org
> Subject: Re: [AMBER] To generate more than one structure using ptraj
>
> On Mon, Mar 19, 2012 at 9:36 AM, Souvik Sur <souviksur.hotmail.com> wrote:
>
> >
> > Hello
> > Can you please suggest me how can I generate more than one structure (.pdb
> > files) from ptraj using my .mdcrd files of simulation.Please help me
> > regarding it.
> > regards,
> >
>
> Just specify you want a PDB file on the trajout line:
>
> trajout my_file.pdb pdb
>
> This will create a separate PDB file for each frame it has stored (it will
> be numbered, i.e. my_file.pdb.0, my_file.pdb.1, etc.).
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Mon Mar 19 2012 - 23:00:03 PDT
