[gmx-users] pdb2gmx -merge non interactive

[Oliver Stueker]

Hallo André,

Check the wiki:
http://www.gromacs.org/Documentation/How-tos/Making_Commands_Non-Interactive

Oliver

On Fri, Dec 18, 2009 at 10:59, Wojtyczka, André
<a.wojtyczka at fz-juelich.de> wrote:
> Hi List,
>
> is it possible to have the -merge option in pdb2gmx set to non-interactive?
>
> I need to merge 8 copies of a protein into one definition (.top) because if
> i don't do that all the chains are included into the .top-file. It is then not
> possible for me (in an easy way) to include my restraints into the same .top file
> because that would lead to a wrong order.
>
> To cut a long story short... I need -merge in a script and there i don't need
> interactivity at all ;)
>
> Thx for your time
> André