Re: [Open Babel] Problem with gen3D keyword

>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

Re: [Open Babel] mac mavericks - openbabel trouble with python3

I think this might be related to “pip install openbabel” being currently broken, which is needed to work with multiple python environments. Basically, this fix needs to be incorporated into the package that is submitted to PyPI: https://github.com/openbabel/openbabel/pull/125

Re: [Open Babel] Problem with gen3D keyword

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 >