Hello,
The bonds in question are S1-O2 and S1-O3
35 21 20 1
36 22 20 1
AmberTools 1.0 was compiled with g95 on Red Hat EL5
On Thu, Sep 3, 2009 at 7:26 AM, case<case.biomaps.rutgers.edu> wrote:
> 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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- application/octet-stream attachment: test.mol2
- application/octet-stream attachment: out.mol2
Received on Thu Sep 03 2009 - 08:30:05 PDT
