[gmx-users] pdb2gmx -merge non interactive

Oliver Stueker ostueker at gmail.com
Fri Dec 18 18:38:21 CET 2009

Hallo André,

Check the wiki:


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

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