Hi Arun,
I have not tried to use 12-6-4 to model similar system, the default parameters in 12-6-4 may need to optimize in order to well describe the system.
MCPB.py can be used to fit RESP charges based on QM calculations, but it can not be used to tune VDW parameters based on QM calculations, where the VDW parameters of ions are referred from other works based on the their elements and oxidation states.
This review may be helpful for your research, which has discussed different methods for parameterizing metal ion force fields: https://pubs.acs.org/doi/abs/10.1021/acs.chemrev.6b00440 <https://pubs.acs.org/doi/abs/10.1021/acs.chemrev.6b00440>.
Hope it helps,
Pengfei
> On Mar 26, 2019, at 6:34 PM, Arun Srikanth <askforarun.gmail.com> wrote:
>
> Hello all.
>
> I am studying the crystal growth of metal oxide frameworks.
> In my system I have metal-oxide-metal (MOM) bridges and the metal is also
> surrounded by water molecules forming an octahedral geometry.
>
> My question:
>
> 1. Can the 12-6-4 potential effectively describe MOM interactions and can
> it predict the topology correctly?
> 2. Came across MCPB.py. The bonded model and the CADA approach is not
> appropriate here as I need to predict the change in topology as a function
> of concentration/temperature so I think the non-bonded model would suit
> here. Can MCPB.py be used to tune Vdw and charges using
> abinitio calculations (I have the crystal structure)?
>
> Any help or thoughts would be appreciated
>
> Thank you
> Arun
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Received on Thu Apr 04 2019 - 18:00:02 PDT
