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

Mark Abraham Mark.Abraham at anu.edu.au
Mon Apr 9 21:01:42 CEST 2012

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.


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