[gmx-users] parameterization of new metal ion

Anirban reach.anirban.ghosh at gmail.com
Thu May 17 08:23:11 CEST 2012

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:


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