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: j j (fantvamp_at_gmail.com)
Date: Tue May 15 2007 - 13:32:30 CDT

I'll do so,
Thank you,
JJ

2007/5/15, Carlos Simmerling <carlos.simmerling_at_gmail.com>:
>
> 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
> >
> >
>
>
> 

-- 
fantvamp

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu