[gmx-users] adding iodine

Matt Ziegler mziegler at mosis.org
Mon Aug 1 22:15:35 CEST 2005


On first guess, it looks like you left out 

#include ions.itp  ... from your topol.top file.

Good luck,


-----Original Message-----
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
On Behalf Of Magnus Andersson
Sent: Monday, August 01, 2005 8:17 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] adding iodine

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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