[gmx-users] Fwd: gmx trjcat

[Justin Lemkul]

On 10/28/19 6:26 AM, Paul bauer wrote:
> Hello,
>
> this looks like a case of misleading documentation. Can you file an 
> issue for this please on redmine.gromacs.org?
> So that we don't forgot to fix this for the next patch release?
> A possible work around for you can be that you first convert your 
> files to e.g. XTC format, use trjcat to combine them and convert them 
> back to GRO.
>

Out of curiosity, why was this file format removed as an input for 
trjcat? Was it a conscious choice? The ability to concatenate e.g. PDB 
files to make a psuedo-trajectory for ensemble analysis was rather 
handy. Converting to an intermediate binary format is a workaround, but 
why add the extra step? Did the trjcat code need de-complicating?

-Justin

> Cheers
>
> Paul
>
>
> On 27/10/2019 19:47, Alex wrote:
>> Any comment on this, please?
>> Thanks
>> ---------- Forwarded message ---------
>> From: Alex <alexanderwien2k at gmail.com>
>> Date: Sat, Oct 26, 2019 at 9:38 AM
>> Subject: gmx trjcat
>> To: <gmx-users at gromacs.org>
>>
>>
>> Dear all,
>> I want to concatenate some gro file to have a trr or xtc trajectory file
>> out of them as gro files are also acceptable as input files, 
>> according the
>> gmx trjcat man page;
>>
>> Options to specify input files:
>>   -f      [<.xtc/.trr/...> [...]] (traj.xtc)
>>             Trajectory: xtc trr cpt *gro* g96 pdb tng
>>
>> So, I fed the .gro files in as input files likes;
>> gmx trjcat -f c*.gro -o trajout.trr
>>
>> However, I get below error that;
>> Fatal error:
>> gmx trjcat can only handle binary trajectory formats (trr, xtc, tng)
>>
>> Any comment is highly appreciated.
>> Regards,
>> Alex
>
>

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Justin A. Lemkul, Ph.D.
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