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
____________________________________________________________________________________
Do you Yahoo!?
Everyone is raving about the all-new Yahoo! Mail beta.
http://new.mail.yahoo.com
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Nov 12 2006 - 06:07:24 PST
