[gmx-users] File editing - only one layer of water around a molecule

[Justin A. Lemkul]

On 4/22/12 5:07 PM, Lara Bunte wrote:
> Hi
>
> I got always the same error. I tried
>
> trjconv -n index.ndx -s molecule_in_water.pdb -o output
>
> Could you please send an example command how to get the coordinate file out of
> my index file?
>
> I typed trjconv -h but I can't filter the knowledge out, thats to much for me.
>

You should be passing your coordinate file to -f, not -s.

-Justin

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================