[gmx-users] force field parameters for Fe3O4?

Paul bauer paul.bauer.q at gmail.com
Fri Apr 13 12:04:24 CEST 2018


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 
and then at the documentation for your force field!


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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