Hi Marie-Noëlle,
What exactly is T.E.S.T.? Google cannot find it.
Without knowing, I'm guessing that you made a 2D structure. MOPAC requires
a 3D structure. Try using --gen3D to make a 3D structure.
If there is still a problem, it means that OB has gotten the units
confused, and it's a bug on our end. If that's the case, please send us the
mol file as an attachment.
- Noel
On 24 April 2012 14:17, Marie-Noelle Pons <
[email protected]> wrote:
> Hi, I am new in using tools such as babel and mopac. I am first running
> a small test on formaldehyde. I have designed the mol file using
> T.E.S.T. from US EPA, then used babel to get from .mol to .mop in
> cartesian units. Now when I run mopac, some atoms are too close one from
> the other. I cannot see how to modify the distances within babel
> (obvkously the distances between atoms are smaller than in the mopac
> example), or is it a pb with T.E.S.T.
> Thanks for your help
> MN P
>
> --
> Dr Marie-Noëlle PONS
> DR CNRS
>
> Laboratoire Reactions et Génie des Procédés (LRGP) - CNRS
> Université de Lorraine
> ENSIC, 1, rue Grandville BP 20451
> F-54001 Nancy cedex, France
>
> tel: (33) 03 83 17 52 77
> fax: (33) 03 83 32 29 75
> e-mail: [email protected]
>
>
>
>
>
>
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