Hello!
I would also recommend the work on divalent metals from Babu et. al.
http://www.ncbi.nlm.nih.gov/pubmed/16405342
Hope it helps!
Have a great day,
Rodrigo.
2011/12/21 Patrick G Blachly <pblachly.ucsd.edu>
> 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
> I am interested in Cu2+ and Ni2+, in particular.
>
> Thanks and happy holidays!
> Pat
> ________________________________________
> From: Ben Roberts [ben.roberts.geek.nz]
> Sent: Wednesday, December 21, 2011 8:03 AM
> To: AMBER Mailing List
> Subject: Re: [AMBER] mtkpp: parameters in metals.frcmod
>
> Hi Patrick,
>
> On 20/12/2011, at 11:59 p.m., Patrick G Blachly wrote:
>
> > Where can I find a reference for the nonbonded parameters for Cu2+ and
> Ni2+ in the metals.frcmod in mtkpp? Are these parameters specific to AMBER
> force fields?
>
> Can you tell us what parameters those are? The parameter information for
> metal ions in MTK++ is known to be incomplete, and in some cases incorrect,
> at the moment. This is a deficiency that our group is working on. If you
> supply the information that is in your metals.frcmod, we will perhaps be
> able to provide you with alternative values and references.
>
> Regards,
> Ben
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Received on Thu Dec 22 2011 - 07:30:03 PST
