Found the issue:
I recently installed Avogadro which ships with a different version of
openbabel-2.dll. Because Avogadro adds PATH information to System variables
in contrast to OpenBabel which uses user variables for PATH, the
openbabel-2.dll in Avogadro is picked up first.
My solution is to man
Hi all,
I would like to generate conformers for molecules such as C2H6 and N2H4, is
this possible? The bonds in these molecules are not being detected as
rotatable bonds, why is this?
Best wishes,
Scott
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View this message in context:
http://forums.openbabel.org/Conformer-searching-tp465731
Hold on, what is to rotate in a C2 or N2 molecule? And what would be a
conformation for a diatomic structure aside from the trivial one???
It's just two atoms (not including hydrogens) with a single bond between
them or did I misunderstand the question completely?
Igor
On Thu, Mar 20, 2014 at 10
Ethane (C2H6) and hydrazine (N2H4) have distinct minima that are separated
by rotational barriers. Depending on the input structure, a geometry
optimization (for instance in DFT) will bring you to one of these minima. I
am interested in generating such conformations in a systematic way.
Best wishe
I don't think openbabel can do DFT or any kind of ab initio quantum
chemistry.
Regards,
Igor
On Thu, Mar 20, 2014 at 11:15 AM, Scott McKechnie wrote:
> Ethane (C2H6) and hydrazine (N2H4) have distinct minima that are separated
> by rotational barriers. Depending on the input structure, a geome
Thanks Igor but that was just an example of how you could find the minima
from input structures, I am interested in generating the conformers using
openbabel.
Best wishes,
Scott
On 20 March 2014 15:21, Igor Filippov wrote:
> I don't think openbabel can do DFT or any kind of ab initio quantum
Hi,
Thanks Igor but that was just an example of how you could find the minima
> from input structures, I am interested in generating the conformers using
> openbabel.
>
>
What about
http://openbabel.org/wiki/Obconformer for the command line tool
or
http://openbabel.org/dev-api/group__conformer
They're the type of tools I'm looking for but they don't produce any
conformers for N2H4 and C2H6.
Thanks,
Scott
On 20 March 2014 15:49, Pascal Muller wrote:
> Hi,
>
>
>
>
>
> Thanks Igor but that was just an example of how you could find the minima
>> from input structures, I am interested i
