#164 Superimposing frames by aligning 3 atoms

closed
nobody
5
2010-03-25
2009-09-18
Jan Jensen
No

It would be very useful to be able to superimpose molecules (frames) with different number of atoms (frame align required identical molecular I believe). The easiet way should be the alignment of 3 user defined atoms in each molecule.

Discussion

  • Bob Hanson

    Bob Hanson - 2009-09-19

    are you thinking that you want to do both translation and rotation in order to align the specified atoms most closely?

     
  • Jan  Jensen

    Jan Jensen - 2009-09-20

    yes, exactly. One could translate so that the first atom pairs coincide. The rotate so the second atom pair is along the same line, then rotate again so the third atom pair is in the same plane.

    It would be great if it would also work for more than 2 frames.

     
  • Bob Hanson

    Bob Hanson - 2010-03-25
    • status: open --> closed
     
  • Bob Hanson

    Bob Hanson - 2010-03-25

    now possible using the COMPARE command. See Jmol 11.10 documentation.

     

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No, thanks