[gmx-users] adding iodine

[David]

On Mon, 2005-08-01 at 17:17 +0200, Magnus Andersson wrote:
> Hi all!
> 
> I'm experiencing problems adding iodine to FF GROMOS96. What I've done is
> add the following to the force field (in ions.itp):

you have to add it to ffG43a1nb.itp

> 
> [molecule name]
> ;molname    nrexcl
> I-          1
> 
> [atoms]
> ; id    at type    res nr    residu name    at name    cg nr  charge   mass
>   1     I-          1         I-            I           1      -1  126.9045
> 
> 
> And the error message given by pdb2gmx is:
> 'Atom type I not found in atom type database'
> 
> What am I missing?
> 
> /Magnus Andersson
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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