[gmx-users] force field parameters for Fe3O4?

[Paul bauer]

Hello,

I would recommend that you check relevant publications for the 
simulation of magnetite if people have tried to simulate it in solvent.
I could not find anything during a short search, but maybe you'll be 
more successful. :)
If there are no published parameters in the literature you will have to 
parametrize the molecule yourself according to the method used by the 
force field you are using.
I would look at the section in the user guide dealing with this 
(http://manual.gromacs.org/documentation/current/user-guide/faq.html#parameterization-and-force-fields) 
and then at the documentation for your force field!

Cheers!

On 13/04/18 11:21, leila karami wrote:
> Dear gromacs users,
>
> I want to simulate a protein in different concentration of Fe3O4.
>
> How to obtain force field parameters of Fe3O4?
>
> Any help will highly be appreciated.
>
> Best,