[gmx-users] Iron(III) Chloride in water

Jonathan Saboury jsabou1 at gmail.com
Tue Oct 8 20:14:01 CEST 2013

I want to simulate Iron(III) Chloride in water (in order to test some iron
sequestering agents).

I've tried to use acpype to generate an iron ion but it errors.

So I used genion and labelled the positive ion "FE" with charge of 3.
However grompp does not recognize the atom "FE".

My question is how would I simulate this?

Commands: http://pastebin.com/raw.php?i=0B3EW7mF
Files: http://www.sendspace.com/file/rc8el9

Thank you!

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