[gmx-users] Insertion of chromium III ion into lipid bilayer

[Mark Abraham]

First, can you successfully add an ion that the force field already knows
about, like potassium? Second, does the force field know about chromium? If
not, who does?

Mark


On Sat, Oct 19, 2013 at 4:27 PM, Sathya <bti027.2008 at gmail.com> wrote:

> Hi,
>
>     I want to add chromium III ion into lipid bilayer.  I have included cr
> entry in the ions.itp file,  and I used grompp it shows error like Atom
> types cr+3 is not found. After removing cr ions from the ions.itp file it
> works and after using genion to add cr3+ ions into lipid the following
> command was used.
>
>                      genion -s ions.tpr -o dppc_solv_ions.gro -p topol.top
> -pname CR -pq 3
>
> But it shows ""No ions to add and no potential to calculate.. ""
> Is it necessary to include chromium entry in the ions.itp file?  What file
> i
> should modify to add cr into lipid?
> Please explain me to solve this..
>
> Thanks....
>
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