> It will not replace a Nitrogen by an Oxygen but it could be quite wrong.
> In addition I have no idea how partial charges are computed.
At the moment, it appears to use Gasteiger charges unless other charges have
been set (e.g., by importing from a Gaussian file).
-Geoff
-
On 26/06/15 01:07, Nicolas Cheron wrote:
> Thank you. Since the atomtyping is not correct, does it mean that the
> calculated energies and optimized geometries are fundamentally wrong?
> Or are the errors small enough for the energies to be valid?
> Nicolas
It will not replace a Nitrogen by an Oxyg
Thank you. Since the atomtyping is not correct, does it mean that the
calculated energies and optimized geometries are fundamentally wrong?
Or are the errors small enough for the energies to be valid?
Nicolas
2015-06-25 14:37 GMT-04:00 David van der Spoel :
> On 25/06/15 18:50, Nicolas Cheron wrot
On 25/06/15 18:50, Nicolas Cheron wrote:
> Hello,
>
> I am wondering what is the status of GAFF in Open Babel? These two
> pages http://openbabel.org/wiki/Category:Force_Fields and
> http://openbabel.org/wiki/Molecular_mechanics does not mention it.
> However I can perform geometry optimization wit
Hello,
I am wondering what is the status of GAFF in Open Babel? These two
pages http://openbabel.org/wiki/Category:Force_Fields and
http://openbabel.org/wiki/Molecular_mechanics does not mention it.
However I can perform geometry optimization with GAFF in Open Babel,
or look for atom types.
Thus
