with the trajin command you specify the frame number. For frame 367, you
would write something like this:
trajin md.x 367 367
trajout md.frame367.rst7 restart
On Tue, Feb 4, 2020 at 9:27 AM MYRIAN TORRES RICO <myriam.torres.iiq.csic.es>
wrote:
> "So, if you want
> a restart output, your trajin command would generally have to specify
> which single frame in the trajectory you want to use."
>
> How I do this? because I'm testing ways to convert .mdcrd to restart
> with cpptraj, but in spite of the format's file is change, the
> contents not, because the file still fall down...
>
> Thanx in advance,
>
> Myriam
>
>
> David A Case <david.case.rutgers.edu> escribió:
>
> > On Tue, Feb 04, 2020, MYRIAN TORRES RICO wrote:
> >>
> >> parm smp-198-mdk0rig.top
> >> trajin smp-198mdk0rig_vcon3.mdcrd
> >> trajout smp-198mdk0rig_vcon3.rst
> >
> > Just to build on what Gustaf has said: it's safest not to rely on file
> > extensions: tell cpptraj explicitly what format you want:
> >
> > trajout filename format
> >
> > See the table on p. 650 for options for the format. If you want an
> > ASCII restart format, use "restart"; if you want a NetCDF restart, use
> > "ncrestart". If you are unsure, use "restart": then you can just look
> > at the file with text editor to see what is in it.
> >
> > Remember that a restart file on has one set of coordinates, whereas a
> > trajectory file typically has many sets of coordinates. So, if you want
> > a restart output, your trajin command would generally have to specify
> > which single frame in the trajectory you want to use.
> >
> > ...hope this helps....dac
> >
> >
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>
>
>
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Received on Tue Feb 04 2020 - 07:30:02 PST
