[gmx-users] parameterization of new metal ion

[Anirban]

On Thu, May 17, 2012 at 11:47 AM, priya thiyagarajan <
priya.thiyagarajan09 at gmail.com> wrote:

> Respected sir,
>
> i want to add metal ions Ni2+ and co2+  during my  simulation.
>
> can anyone help me how to set parameters to define new ion Ni2+ and co2+
> in gromacs forcefield..
>
> i edited in ions.itp file and tried but i got error atomtype not found..
>

You need to modify the .rtp file as well. Follow this:
http://www.gromacs.org/Documentation/How-tos/Adding_a_Residue_to_a_Force_Field

-Anirban


>
> can anyone please explain me elaborately how to set parameters ..
>
> please help me with your answer..
>
> Thanking you,
>
>
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