[gmx-users] position_restraints

[Justin A. Lemkul]

#ZHAO LINA# wrote:
> Hi,
> 
>  Fatal error:
> [ file protein.itp, line 9 ]:
> Atom index (5) in position_restraints out of bounds (1-1).
> This probably means that you have inserted topology section 
> "position_restraints"
> in a part belonging to a different molecule than you intended to.
> In that case move the "position_restraints" section to the right molecule.
> 

As the error message indicates, your #include statement is in the wrong place. 
In the topology, order matters.  The [position_restraints] directive must be 
#included after the relevant [moleculetype] directive, and not after anything else.

-Justin

> Thanks for any clue. The part belongs to the one I want to restraints. I 
> mean, the molecule is right.
> 
> Thanks,
> 
> lina
> 

-- 
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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

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