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 Tue Mar 26 2019 - 16:00:02 PDT
