[gmx-users] Automating pdb2gmx

[Jernej Zidar]

Dear Justin,
  Thank you.

  For posterity, this is how I solved my problem:
echo -e "16\n3\n3\n3\n3" | pdb2gmx -v -f blah.pdb -water spc -ter

  Inserting the new lines (\n) helped.

Jernej

   5. Re: Automating pdb2gmx (Justin Lemkul)
>
>
> You can echo as many selections as you need.  Alternative approaches are
> also
> shown at
> http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts
>
> -Justin
>
> --
>
>