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 <[email protected]> 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 ------------------------------------------------------------------------------ Ridiculously easy VDI. With Citrix VDI-in-a-Box, you don't need a complex infrastructure or vast IT resources to deliver seamless, secure access to virtual desktops. With this all-in-one solution, easily deploy virtual desktops for less than the cost of PCs and save 60% on VDI infrastructure costs. Try it free! http://p.sf.net/sfu/Citrix-VDIinabox _______________________________________________ Avogadro-Discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
