[gmx-users] Re: Distance restraints

[Eiso AB]

posted this a few days ago, but it was rejected. the OP 
solved the problem already but it might be 
good to have it in the archive for the record.

the error message might benefit from including the name 
of the molecule like [Solvent], [Protein] ...

-eiso


-------- Original Message --------
Subject: Re: Distance restraints
Date: Thu, 06 Mar 2003 20:48:14 +0100
From: Eiso AB <eiso at panda.chem.uu.nl>
To: gmx-users at gromacs.org

> The entry in top file is 
> 
>  [ distance_restraints ]
> ; ai	aj 	type	index	type	low	up1	up2	fac
>   247	1195	 1	3	1	0.0	0.67	0.69	2.0
> 
> atoms belong to different chains
> 
> grompp returns an error:
> Fatal error: [ file "Nat_sub1.top", line 39 ]:
>              Atom index (247) in distance_restraints out of bounds (1-3)
> 
> What it could be?
> 
> Dima

you probably put your "#include disre" in the water section of your 
topology. move it to the section of the molecule for which the restraints
are meant.

Eiso


-- 
                   _________
 _________________/ Eiso AB \___________________________
 
       o
 
             o        Dept. of NMR Spectroscopy
                      Bijvoet Center for Biomol. Research
                      Utrecht University
              o       Padualaan 8, 3584 CH Utrecht
        . .           The Netherlands
     o   ^
     |   -   _        < mailto:eiso at nmr.chem.uu.nl >  
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         |            < http://www.nmr.chem.uu.nl/~eiso >
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-- 
                   _________
 _________________/ Eiso AB \___________________________
 
       o
 
             o        Dept. of NMR Spectroscopy
                      Bijvoet Center for Biomol. Research
                      Utrecht University
              o       Padualaan 8, 3584 CH Utrecht
        . .           The Netherlands
     o   ^
     |   -   _        < mailto:eiso at nmr.chem.uu.nl >  
      \__|__/                                            
         |            < http://www.nmr.chem.uu.nl/~eiso >
         |            tel: +31-30-2539929
        / \
       /   \
       |   |
 ___ ._|   |_. _________________________________________