well if you only have 20 frames in the trajectory then you can't read frame
92.
it sounds like you are having trouble understanding what is in your files
more
than how to use ptraj. maybe you should first use ptraj to combine all of
the frames to a single trajectory, then extract what you want. or, if you
want
#92 overall, and they are 20 per file, then 92 = 20 + 20 + 20 + 20 + 12
so take frame #12 from file #5.
On 5/16/07, j j <fantvamp.gmail.com> wrote:
>
> Sorry, you told me 92 92 1:
> 92 92 1
> FYI ptraj(): trajin stop value (92) is greater than the number of sets
> read in
> FYI ptraj(): Setting stop to the maximum value (20)
> WARNING in ptraj(): trajectory start is > stop; no
> configurations will be processed
> Thanks,
> JJ
>
>
> 2007/5/15, Gustavo Seabra <gustavo.seabra.gmail.com>:
> >
> > 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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>
>
>
> --
> fantvamp
>
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Received on Sun May 20 2007 - 06:07:05 PDT
