CCL:G: zinc parameter for gaff in QM/MM(gaussian)

["Mahmoud A. A. Ibrahim" <m.ibrahim1982-x-yahoo.com>]

Dear Zhijan
Here is the Zinc ion parameters; sigma= 1.70 and epsion=0.67
Sorry, due to the copyrights, I couldn't send you the original paper.
BTW, I found the implemented Zinc ion parameters in AMBER gives better results in MM simulation. But, you shouldn't care becuase you are running QM/MM in which Zinc ion will be involved in the QM part.
Zhijan, you should be aware of that there is no gaff force field in Gaussian, otherwise, you will get a lot of miss MM-parameters for gaff atom-types.
Sincerely;
M. Ibrahim

Mahmoud A. A. Ibrahim

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--- On Mon, 12/14/09, Zhi Jian Xu zjxu.-#-.mail.shcnc.ac.cn <owner-chemistry-#-ccl.net> wrote:

From: Zhi Jian Xu zjxu.-#-.mail.shcnc.ac.cn <owner-chemistry-#-ccl.net>
Subject: CCL:G: zinc parameter for gaff in QM/MM(gaussian)
To: "Ibrahim, Mahmoud A. A. " <m.ibrahim1982-#-yahoo.com>
Date: Monday, December 14, 2009, 1:40 PM

Sent to CCL by: "Zhi Jian Xu" [zjxu{:}mail.shcnc.ac.cn]
Dear CCLers,
I need the zinc ion(Zn2+) parameters for gaff(generalized amber force field) in QM/MM computation using gaussian. I find someone using the parameters from : Stote, R. H. and M. Karplus (1995). "Zinc binding in proteins and solution: a simple but accurate nonbonded representation." Proteins 23(1): 12-31. Howerver, I did not have the permission to download the full text. So I am very appreciate for who could provide the parameters or the full txt.
Thanks in advance!

XU Zhijian



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