On Mon, Apr 16, 2018, Aashish Bhatt wrote:
>
> I am trying to simulate AuCl complex with protein. I have made Zn++ force
> field parameter via MCPB.py method But in that case Zn++ was bound to
> protein.
> Can I use mcpb.py for AuCl complex also even though it is not bound to any
> residue.
Are you referring to AuCl as a solid, somehow interacting with a
protein; is there water around? (Note that AuCl has a tendency to
disproportionate into metallic Au and AuCl3 when in contact with water.)
For such a situation, MCPB won't help: it is designed for situations
where cation and anion dissoicate, and the metal cation is bound to
protein atoms.
...hope this helps....dac
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Received on Mon Apr 16 2018 - 18:30:03 PDT
