Thanks, Ben and Martin. I appreciate your advice.
________________________________________
From: Martin Peters [martin.b.peters.me.com]
Sent: Thursday, December 22, 2011 7:34 AM
To: AMBER Mailing List
Subject: Re: [AMBER] mtkpp: parameters in metals.frcmod
Hi Ben/Patrick,
I done have the reference for Copper at hand. I would suggest you create your own for Cu2+ and Ni2+ using the scheme suggested in Dan's paper referenced below.
Regards,
Martin
On 22 Dec 2011, at 15:24, Ben Roberts wrote:
> 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 Tue Jan 10 2012 - 15:00:03 PST
