Hi Patrick,
On 21/12/2011, at 11:45 p.m., Patrick G Blachly wrote:
> Hi Ben,
>
> Thanks for your reply. Here's the information from the metals.frcmod file:
>
> NONB
> FE 0.00 0.000
> CO 0.00 0.000
> NI 0.00 0.000
> U1 1.20 0.050
> CU 1.20 0.050
> ZN 1.10 0.013
> MO 0.00 0.000
> RU 1.10 0.013
Yes. You've come across a problem that I was bitten by earlier, when I discovered that the nickel parameters were zero.
A former colleague of mine, Dan Sindhikara, used values of 1.10 and 0.013 (cf. Zn2+) for Nickel. See here:
Biochemistry 2009, 48, 12024-12033
For copper, I don't really know. Martin, do you have any suggestions here?
Cheers,
Ben
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Received on Thu Dec 22 2011 - 07:30:04 PST
