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
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
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
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
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
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
