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

From: Ben Roberts <>
Date: Wed, 21 Dec 2011 11:03:11 -0500

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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Received on Wed Dec 21 2011 - 08:30:03 PST
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