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#12 Set Bond Lengths, Angles, etc. to specific values

v_0.6.0
closed
Tim Vandermeersch
Commands / Extensions (68)
5
2015-10-26
2007-10-05
Geoff Hutchison
No

Sometimes you want to set the bond length, angle, whatever to a specific fixed value. While the bond-manipulation tool makes it possible to run this with the mouse, it's sometimes difficult to get exactly the number you want -- better to use the keyboard.

We should have an extension which brings up a dialog to set specific properties like bond length, angle, dihedral, XYZ, etc. -- click on an atom or a few atoms.

This should be targeted at a future release (0.3 or whatever).

Discussion

  • Geoff Hutchison

    Geoff Hutchison - 2008-05-12

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    This can be done with the new Property Extension, thanks to Tim.

     

    • Artem Badasyan

      Artem Badasyan - 2013-11-07

      Hi Geoff!
      The Property extension SHOWS the bonds, angles and torsions. What if one needs to SET it, namely, to routinely change the value of a specific torsion and to save the resulting XYZ file? Is there such a possibility? Even at command-line level? Or any advice how to do it?
      Thanks!
      Artem

       
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    Anonymous

    Anonymous - 2013-11-07

    The Property extension SHOWS the bonds, angles and torsions. What if one needs to SET it, namely, to routinely change the value of a specific torsion and to save the resulting XYZ file? Is there such a possibility? Even at command-line level? Or any advice how to do it?

    Yes, if you click and type a new bond length, etc., it will set the value as assigned. I can't remember what version this was added v1.0 or v1.1.

    Hope that helps,
    -Geoff

     
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    Anonymous

    Anonymous - 2015-10-26

    View---> Properties--->Angle Properties
    From here you can adjust the bond angles manually by clicking on the value.

    JW