[gmx-users] adding iodine

Magnus Andersson magnus.andersson at chembio.chalmers.se
Mon Aug 1 17:17:05 CEST 2005

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):

[molecule name]
;molname    nrexcl
I-          1

; 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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