The warnings are simply indicating that in the geometry optimization, the
coordinates at that step were a bit rough and the gradient is high.
They can be ignored.
No, conformational search won't help here.
-Geoff
> Geoff, I'll try Avogadro, but my initial plan was to get the coordinates the
>
>I get the xyz coordinates, but I also get a warning message:
> WARNING: too small "scale" at Newton2NumLineSearch
This is a minor warning from the geometry optimization. (Clearly I need to hide
this.)
> I need to grow the four alkyl chains of the structure.
Why don't you create the methy
Hi,
I am trying to convert the following SMILES string (to xyz
coordinates (with explicit hydrogens).
[S@]1(C)[Au][S@]([Au][S@](C)[Au][S@]([Au]1)C)C
I get the xyz coordinates, but I also get a warning message:
WARNING: too small "scale" at Newton2NumLineSearch
I need to grow the fo
