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Conformer search Problem


#1

The conformer search tool doesn’t work (1.20 on Mac OS Mojave)
Drawing methyl acetate and running conformer search after auto-opt leads to nothing.
Moreover, in the dialog box the number of rotable bonds is 0 !!

What should I do ?

Environment Information

Avogadro version: 1.20
Operating system and version: Mac OS Mojave


#2

I think my first question is whether it’s an issue with just methyl acetate, or a general conformer search problem.

If you pick say octane, how many rotatable bonds does it show? (It should be 5 - the internal dihedrals).


#3

Yes I am sorry
I do understand that for avogadro a rotamer is not a conformer and that two chairs are not conformers as well…

Sorry for this and thanks for the answer


#4

The use of ‘rotamer’ implies that by default Avogadro (and the underlying Open Babel library) rotates dihedrals and does not relax the geometry (i.e., a conformer is a local minima after rotating bonds).

I’m not sure what you mean by “two chairs” in relation to methyl acetate?


#5

Dear Geoff

2 chairs was in line with a substituted cyclohexane where a substituent may be axial or equatorial depending on a the information of the cyclohexane

Thanks again,

Best regards


#6

Ring conformers are not currently sampled. I’m still not sure what that has to do with your original question / bug - with methyl acetate…


#7

Ring conformers are not currently sampled. I’m still not sure what that has to do with your original question / bug - with methyl acetate…

My comment was on the conformer search tool methyl acetate was just an example as cyclohexane is