[gmx-users] ADDITION OF COMPLEX IONS OUTSIDE BILAYER FOR TRANSPORTER PROTEIN SIMULATION

[Justin Lemkul]

On 8/27/19 6:42 AM, Yogesh Sharma wrote:
> hello guys,
> I am new to GROMACS
> I am studying membrane transporter protein dynamics in the presence of
> complex metal ions like Iron silicates and arsenates. But, Gromacs have
> default directory for simpler ions H2O, NaCl, KCl, calcium etc. how can I
> add complex  Ions along with H2O molecules ?and what are important
> parameters that i need to keep in mind during simulation. like specific
> modifications of the program?

None of the force fields in GROMACS will support such species natively. 
You will need to parametrize them yourself.

-Justin

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Justin A. Lemkul, Ph.D.
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