AMBER Archive (2009)

Subject: Re: [AMBER] Re: COOH troubling

From: Jio M (jiomm_at_yahoo.com)
Date: Thu Dec 10 2009 - 05:03:59 CST

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

system.

I am sending link which shows my structure.

http://www.wag.caltech.edu/publications/sup/pdf/370.pdf

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

thanks and regards;

JIomm

      
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