Re: [AMBER] Re: COOH troubling

From: Jio M <>
Date: Thu, 10 Dec 2009 03:03:59 -0800 (PST)

Dear Dr. Dean and J. Wang;

>Either get rid of the double bond and add a negative charge to make a

phenolate ion, or make a C-O-H by adding a hydrogen to the oxygen to make a

phenolic group, like you have on the opposite side of your anthracene ring


I am sending link which shows my structure.

 But I have used RESP charges. There some other charge method is used. I think it is C double bond O.

thanks and regards;


AMBER mailing list
Received on Thu Dec 10 2009 - 03:30:03 PST
Custom Search