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#785 Conformer search has 0 rotatable bonds

v_1.2.x
open
nobody
None
1
2017-02-15
2017-02-07
Anonymous
No

In Extensions-> Molecular Mechanics -> Conformer Search...

All molecules that I've drawn show 0 rotatable bonds, making conformer searches a bit difficult.

Discussion

  • Geoff Hutchison

    Geoff Hutchison - 2017-02-08

    I think you'll need to be specific about the molecules you're using - otherwise, it's hard to know why you think there are many conformers.

     

  • Shiv Upadhyay

    Shiv Upadhyay - 2017-02-14

    Hi Geoff,

    I'm not the original poster, but I am also having this problem.

    On (OSX and Windows) v. 1.2.0 for a capped Alanine, when attempting to perform a conformer search 0 rotatable bonds are shown.

    On (OSX) v.1.1.1 for a capped Alanine, when attempting to perform a conformer search 4 rotatable bonds are shown.

    I've attached the coordinates in XYZ format.
    Let me know if I can provide any more information.

    Thanks,
    Shiv Upadhyay
    Duquesne University

     
    CappedAla.XYZ

  • Anonymous

    Anonymous - 2017-02-15
    Post awaiting moderation.