[gmx-users] .itp file for "Fe" atom..

[Mark Abraham]

On 10/04/2012 4:58 AM, Kamalesh Roy wrote:
> can anybody help me to make an .itp file for "Fe" I am trying to 
> simulate the
> protein containing an Fe atom where it is needed.
>

See examples in ions.itp for the force field you are using. Hope that 
you find parameters for Fe already exist for your force field. Combine 
suitably as necessary.

Mark