[gmx-users] force field parameters for Fe3O4?
rose.rhmn93 at gmail.com
Fri Apr 13 12:14:09 CEST 2018
On Fri, 13 Apr 2018, 14:35 Paul bauer, <paul.bauer.q at gmail.com> wrote:
> 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
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
> 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,
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users