[gmx-users] re-sort frames by RMSD

[João Henriques]

1) sort like I said
2) print the ordered frame column to a file
3) burst the trajectory as Andrea suggested
4) loop over the values in the sorted frames file (with awk or something)
and concatenate with trjconv -app in the desired order (no need for a
dictionary this way)
5) ...
6) profit? :)

Not the most elegant or computationally efficient way, but it's simple and
requires no xpto computer skills or programs.

/J


On Fri, Mar 28, 2014 at 11:26 AM, andrea <andrea.spitaleri at iit.it> wrote:

> Hi,
> you could try to sort rmsd.xvg as suggested previously using sort command.
> then extract all the frames from your trajectory (-skip 1 -sep) and then
> concatenate them again following the rmsd sorted.
> in perl/python you could exploit hash/dictionary approach to have order_id
> -> rmsd_value fixed.
>
> hope it helps
>
> and
>
>
> On 28/03/2014 11:10, unitALX wrote:
>
>> Hello Joao!
>>
>> Thanks for the info! Actually, I want to re-sort the actual frames in the
>> trajectory.
>>
>> --
>> View this message in context: http://gromacs.5086.x6.nabble.
>> com/re-sort-frames-by-RMSD-tp5015416p5015450.html
>> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
>>
>
> --
> -------------------------------------------------------
> Andrea Spitaleri PhD
> D3 - Drug Discovery & Development
> Istituto Italiano di Tecnologia
> Via Morego, 30 16163 Genova
> cell: +39 3485188790
> http://www.iit.it/en/d3-people/andrea-spitaleri.html
> ORCID: http://orcid.org/0000-0003-3012-3557
>
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>