"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 - 06:30:02 PST
