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 Wed Dec 21 2011 - 21:00:03 PST
