[gmx-users] force field parameters for Fe3O4?

[rose rahmani]

On Fri, 13 Apr 2018, 14:35 Paul bauer, <paul.bauer.q at gmail.com> wrote:

> 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)
>
>
Is it true to optimize the molecule for example in gaussian(dft)first, and
then calculate the charges and make an .itp file for it?is it always
reliable?

> 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,
>
>
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