On Thu, Sep 03, 2009, Matthew Walsh wrote:
> More specifically, the error is two S=O bounds being represented as
> single bonds. I have not been able to find any chemists that do not
> disagree with this result.
OK. Then I cannot reproduce your result, I think. Can you post the out.mol2
file? When I run this, I get a bond order of 2 for the S=O bonds in your
example. Which version of AmberTools, compiler and OS?
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Sep 03 2009 - 04:30:23 PDT
