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 <igor.v.filip...@gmail.com> wrote:

> 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 <js...@cam.ac.uk> wrote:
>
>> 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 wishes.
>>
>> Scott
>>
>>
>> On 20 March 2014 15:06, Igor Filippov <igor.v.filip...@gmail.com> wrote:
>>
>>> 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 10:54 AM, scott_m <js...@cam.ac.uk> wrote:
>>>
>>>> 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
>>>>
>>>>
>>>>
>>>> --
>>>> View this message in context:
>>>> http://forums.openbabel.org/Conformer-searching-tp4657314.html
>>>> Sent from the General discussion mailing list archive at Nabble.com.
>>>>
>>>>
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