[gmx-users] genion

Andrew Bostick andrew.bostick1 at gmail.com
Sun Mar 16 14:49:39 CET 2014

Dear Kalyan

Thanks for your reply

I want to use Zn2+ ions with my protein.

There is Zn2+ ions in atomtypes.atp file of opls force field. But there is
not Zn2+ ions in ions.itp file of of opls force field.

Based on your answer, now, I can not use Zn2+ ions in genion tool.

Is it true? But I used

genion -s ions.tpr -o mol.gro -p topol.top -np 2 -pname ZN -pq +2

and I did not encountered with error and solvent molecules replaced with
Zn2+ ions.

I confused. Please give me more explanations.

Best wishes

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