AMBER Archive (2006)

Subject: Re: AMBER: Building Library

From: Fenghui Fan (fenghui_fan_at_yahoo.com)
Date: Thu Nov 09 2006 - 12:21:57 CST

I have a protein contain a Zn metal cordinated by 4
cys, and I want to treat the bond between Zn and S as
covalent bound. For this reason I need to get its
charge distribution. I think I should rely on resp.
However somebody in my university tells me the 4 CYS
coupled Zn is too large for RESP. Can I just suppose
the 4 CYS coupled Zin has a net charge of -2 (-4 from
CYS + +2 from Zn)?

Then I will use xleap to get the lib file of the 4 CYS
coupled Zin, which I think I should not meet any
difficulty.

Any suggestions for the above problems will be
appreciated.

Best regards.

Fenghui Fan

 
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