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#172 crash when optimizing the geometry

closed
Tim Vandermeersch
None
9
2012-09-12
2008-05-25
Uwe
No
  • open Avogadro 0.8
  • create a molecule or only a single atom of your choice
  • use the menu Extensions -> Optimize Geometry

Result: Crash

This also happens when I pres the start button in the "AutoOptimization" tab

Discussion

  • Tim Vandermeersch

    Tim Vandermeersch - 2008-05-26

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    This only seems to happen when you create molecules that have no torsions. (on windows only) I'll have a closer look next time when I'm working in windows.

     

  • Uwe

    Uwe - 2008-05-26

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    This only seems to happen when you create molecules that have no torsions.

    What is a torsion? Where can I find the Avogadro manuals to learn more how this is done?

     

  • Tim Vandermeersch

    Tim Vandermeersch - 2008-05-27

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    A torsion angle (aka dihedral) is the angle between two atoms in a 1-4 position.

    example: butane C1-C2-C3-C4
    C1-C2-C3 form a plane
    C2-C3-C4 form a plane
    torsion angle C1-C2-C3-C4 = the angle between the two planes

    Force fields use this as one of their energy terms

    for more info: http://en.wikipedia.org/wiki/Dihedral_angle
    & http://en.wikipedia.org/wiki/Force_field_(chemistry)

     

  • Tim Vandermeersch

    Tim Vandermeersch - 2008-05-27

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    Fixed in openbabel SVN.