AMBER Archive (2009)

Subject: Re: [AMBER] antechamber bug: output of incorrect bond character

From: case (case_at_biomaps.rutgers.edu)
Date: Thu Sep 03 2009 - 06:26:19 CDT


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

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