On Fri, 6 Oct 2017 at 17:16, Parthiban Marimuthu <mparthib.gmail.com> wrote:
> Hello,
>
> Can some one tell now to prepare the protein that contains two Zn- metal
> centre coordinated with four cystine each.
> 2 X (Zn-CCCC).
>
> Using the ZAFF tutorial, i can prepare the system for one Zn- metal centre.
>
> But for two metal centre, the tleap system preparation fails.
>
> Pls find attached my input and output files.
>
> Best, Parthiban.
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Hi Parthiban
You can use the MCPB.py tool of AmberTools 16 or 17. I used it for my
protein which also has two zinc ions though with coordinating residues
other than cysteine. It is easy to use and you can follow the Amber
tutorial available here
http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm
Regards
Amani
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Received on Fri Oct 06 2017 - 20:00:01 PDT
