Re: [AMBER] zinc parameters

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Wed, 13 Jul 2011 02:19:53 -0300

Hi, here it is:

Systematic Derivation of AMBER Force Field Parameters Applicable to Zinc-Containing Systems
Fu Lin & Renxiao Wang
Journal of Chemical Theory and Computation 2010, 6, 1852--1870.

Gustavo.

--
Sent from my iPad.
On 12/07/2011, at 16:08, Oliver Kuhn <oak.amber.googlemail.com> wrote:
> Hi Gustavo,
> the link does not work for me.
> Can you send us the papers title?
> 
> Regards,
> Oliver
> 
> 2011/7/12 Gustavo Seabra <gustavo.seabra.gmail.com>
> 
>> Hi, take a look at this article:
>> 
>> http://dx.doi.org/10.1021/ct900454q
>> 
>> If you are lucky, you may find your system here.
>> 
>> Good luck,
>> Gustavo.
>> --
>> Sent from my iPad.
>> 
>> On 12/07/2011, at 14:00, Sel Ercan <slmrcn.ymail.com> wrote:
>> 
>>> hi all!
>>> I have a protein which two CYS and two HIS coordinated with zinc. I need
>> angle and torsion parameters.
>>> Angle parameters:
>>> Could not find angle parameter: CV - NB - ZNA
>>> Could not find angle parameter: NB - ZNA - NB
>>> Could not find angle parameter: CC - NB - ZNA
>>> 
>>> 
>>> torsion parameters:
>>> ** No torsion terms for  CV-NB-ZNA-NB
>>> ** No torsion terms for  CV-NB-ZNA-SH
>>> ** No torsion terms for  CV-NB-ZNA-SH
>>> ** No torsion terms for  NB-ZNA-NB-CR
>>> ** No torsion terms for  NB-ZNA-NB-CC
>>> ** No torsion terms for  NB-ZNA-SH-CT
>>> ** No torsion terms for  NB-ZNA-SH-CT
>>> ** No torsion terms for  CR-NB-ZNA-NB
>>> ** No torsion terms for  CR-NB-ZNA-SH
>>> ** No torsion terms for  CR-NB-ZNA-SH
>>> ** No torsion terms for  CR-NB-ZNA-SH
>>> ** No torsion terms for  CR-NB-ZNA-SH
>>> ** No torsion terms for  NB-ZNA-SH-CT
>>> ** No torsion terms for  NB-ZNA-SH-CT
>>> ** No torsion terms for  CC-NB-ZNA-SH
>>> ** No torsion terms for  CC-NB-ZNA-SH
>>> ** No torsion terms for  SH-ZNA-SH-CT
>>> ** No torsion terms for  CT-SH-ZNA-SH
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>> 
>> _______________________________________________
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>> 
> 
> 
> 
> -- 
> Oliver Kuhn, Department of Bioinformatics,
> Center for Medical Biotechnology, University of Duisburg-Essen,
> Universitätsstr. 1-5, 45141 Essen, Germany
> phone +49 201 183-3121, oliver.kuhn.uni-due.de
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Received on Tue Jul 12 2011 - 22:30:02 PDT