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