[Avogadro-Discuss] Geometry From: Sandy - 2011-12-21 08:17:35 Attachments: Message as HTML ```Dear all, Is there a reference list to show the initial value of the - bond length between 2 atoms? (e.g what is the bond length between the pairs of atom (a, b), (c, d) (a, e) and etc. What is the minimum and maximum value of the bond length?) - angle between 3 atoms? (e.g what is the angle between atom (a, b, c), (c, d, e), (a, e, j) and etc). - torsion between 4 atoms? (e.g what is the torsion between atom (a, b, c, d), (c, d, e, g), (a, e, j, k) and etc). I need the above values to fill up a Z-matrix table and to create a Z-matrix program so that I can input the information of a structure. If the bond lengths and the angles are fixed, what parameters do I need to calculate the torsion angles and to vary the torsion angles? Are there any files and source codes in Avogadro distribution related to my questions? Thanks & regards, Sandy ```
 Re: [Avogadro-Discuss] Geometry From: David Lonie - 2012-01-02 16:13:54 ```Hi Sandy, Sorry for the late reply! It seems the community has been busy with the holidays ;-) My reply to your questions is below: On Wed, Dec 21, 2011 at 3:17 AM, Sandy wrote: > Is there a reference list to show the initial value of the > > -  bond length between 2 atoms? > -  angle between 3 atoms? > -  torsion between 4 atoms? > > I need the above values to fill up a Z-matrix table and to create a Z-matrix > program so that I can input the information of a structure.  If the bond > lengths and the angles are fixed, what parameters do I need to calculate the > torsion angles and to vary the torsion angles? > > Are there any files and source codes in Avogadro distribution related to my > questions? There was a start on a z-matrix editor a while back, but I don't believe that it was completed. For now, you can measure the bond lengths, angles, and torsion/dihedral angles with the Measure tool. There is also a roundabout way to get a full z-matrix: Extensions > Gaussian > Format: Z-matrix The z-matrix will be in the text field of the dialog window. Hope this helps, Dave ```

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