Re: [AMBER] mtkpp: parameters in metals.frcmod

From: Patrick G Blachly <>
Date: Thu, 22 Dec 2011 04:45:46 +0000

Hi Ben,
Thanks for your reply. Here's the information from the metals.frcmod file:
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!
From: Ben Roberts []
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.

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