Hi Subhadip,
AMBER force field is not ideal for simulating ion containing materials, for which the INTERFACE-FF is more suitable. Unfortunately, I did not find force field parameters for Mn3O4 in the INTERFACE-FF: https://bionanostructures.com/interface-md/ <https://bionanostructures.com/interface-md/>.
Pengfei
> On Aug 27, 2021, at 1:07 AM, Subhadip Basu <subhadipbasu4.gmail.com> wrote:
>
> Dear Users,
> I want to simulate a Mn3O4 crystal slab in AMBERMD. Can anyone suggest
> suitable force field parameters for Mn and O? Mn3O4 has both ionic and
> covalent bonds between Mn and O and two oxidation states of Mn(+2 and +3).
>
> Regards,
> Subhadip Basu
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 06 2021 - 16:00:02 PDT
