[gmx-users] pdb2gmx -merge non interactive

chris.neale at utoronto.ca chris.neale at utoronto.ca
Fri Dec 18 17:37:07 CET 2009

Can't you just do one of these:

echo "5" | pdb2gmx -f a.gro


pdb2gmx -f a.gro << EOF

--original message--

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

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