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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Dec 10 2009 - 03:30:03 PST
