[DFTB-Plus-User] about zwitterionic Amino Acid

[B.O.A xu]

hello all dftb users

Every time i put a zwitterionic amino acid into calculation, results always suggest that
the ionized carboxyl group stripped off from the alpha-carbon.
 
So ,what can i do in parameter settings to avoid this kind of error?

 
Thx for the attention!
 
Best,

Zhenhao XU
Department of Bioinformatics and Biostatistics
School of Life Sciences and Biotechnology
Shanghai Jiao Tong University
D26-626, 800 Dongchuan Road, Minhang District Shanghai, 200240, China










Hotmail: Free, trusted and rich email service. Get it now.
 		 	   		  
_________________________________________________________________
Hotmail: Trusted email with powerful SPAM protection.
https://signup.live.com/signup.aspx?id=60969
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20100501/2d196957/attachment.htm