AMBER Archive (2007)

Subject: Re: AMBER: Is there any way to extract one frame from a whole trajectory just saving one file by using ptraj

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Tue May 15 2007 - 13:11:57 CDT

I don't think so, I think the trajout command is applied to every
frame that was processed. It isn't many frames, though, so you
should be able to just run ptraj twice - once for the analysis of
all frames, once to extract the single frame (specifying the frame
# in the trajin command).

On 5/15/07, j j <fantvamp_at_gmail.com> 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
>
>

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