Re: [AMBER] zinc parameters

From: Ben Roberts <ben.roberts.geek.nz>
Date: Tue, 12 Jul 2011 13:11:01 -0400

Hi Sel,

On 12/7/2011, at 1:00 p.m., Sel Ercan wrote:

> hi all!
> I have a protein which two CYS and two HIS coordinated with zinc. I need angle and torsion parameters.
> Angle parameters:
> <snip>
>
>
> torsion parameters:
> <snip>

The most recent release of AmberTools, 1.5, contains MTK++, which includes
programs for computing force-field terms for metal clusters in proteins. You
could well find it useful for this purpose. Researchers in my group have used it
to develop zinc/protein force fields.

Regards,
Ben
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Received on Tue Jul 12 2011 - 10:30:04 PDT
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