[gmx-users] re-sort frames by RMSD
joao.henriques.32353 at gmail.com
Fri Mar 28 12:05:26 CET 2014
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)
6) profit? :)
Not the most elegant or computationally efficient way, but it's simple and
requires no xpto computer skills or programs.
On Fri, Mar 28, 2014 at 11:26 AM, andrea <andrea.spitaleri at iit.it> wrote:
> 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
> 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
>> View this message in context: http://gromacs.5086.x6.nabble.
>> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
> Andrea Spitaleri PhD
> D3 - Drug Discovery & Development
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