Perfect, I have tested with this last and it seems that it works, at
least the file is running into the cluster.
Let's see if there are luck.
Thank you a lot for yours ideas.
Myriam
Carlos Simmerling <carlos.simmerling.gmail.com> escribió:
> 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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Received on Tue Feb 04 2020 - 08:00:02 PST
