I think the question was whether trajin could be used to read all of the
frames to process data on them, but trajout only use one of the frames that
was read.
On 5/15/07, Gustavo Seabra <gustavo.seabra.gmail.com> wrote:
>
> j j wrote:
> > Dear amber users,
> > I'm using ptraj and I would like to extract a restart file from a
> > trajectory.
> > I know is the frame 92, so one way is going to the corresponding
> > trajectory file of the molecular dynamics by dividing the
> > number of frames collected in each trajectory file (20) and giving
> > as input just it.
> > But for example if I would like to process the whole trajectory
> > (Coordinate processing will occur on 441 frames),
> > Is there anyway to specify to ptraj that I want just to extract
> > the frame 92 after read all the frames without having to save
> > anything else?,
> > Thank you,
> > JJ
> >
> Have you tried to play with the 'trajin' options? My guess is something
> like
>
> trajin <file> 92 92 1
>
> should work, if you already *know* that the only one you want is frame
> 92. (I'm not sure if you would use 92 or 91 there though.)
>
> Gustavo.
>
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Received on Wed May 16 2007 - 06:07:37 PDT
