[gmx-users] choosing group of atoms in trjconv

[Mark Abraham]

Hi,

No, that's the best you can do, except perhaps by naming the group, in case
the order ever changes

Mark

On Thu, 12 Jan 2017 10:34 Irem Altan <irem.altan at duke.edu> wrote:

> Hi,
>
> I’m trying to get coordinates of the Protein-H group from a .trr file with
> trjconv. I do the following:
>
> echo 2 | gmx trjconv -f all.trr -s nvt.tpr -o out.pdb
>
> Is there a way to get rid of the echo command and pass the information
> that I want the second group with a flag to trjconv, somehow?
>
> Best,
> Irem
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