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  • Ghemical: Molecular modelling - Support tickets

    Submit | Open tickets | Closed tickets

    [ Ticket #145 ] Mac OS X port: convert mm Model to qm and start qm
    Date:
    03/17/03 10:50
    Submitted by:
    unset
    Assigned to:
    unset
    Category:
    QM1 Mode
    Priority:
    5
    Ticket group:
    Unset
    Resolution:
    Unset
    Summary:
    Mac OS X port: convert mm Model to qm and start qm
    Original submission:
    Background:
    I construct a simple molecule (Water or Methane) as mm project and optimize the geometry. All nice and dandy. Next step is to convert it to a qm project. The geometry still looks good.
    Problem
    When I start the calculation, let's say MNDO, the input parameters for the MNDO calculation as reported in the terminal are wrong in so far as xyz coordinates of the correct model are taken as chemical coordinates. So xyz of the first atom is skipped, x of the second atom is taken as bondlength, and x and y of the third as bond length and bond angle and so on. Also no atom types show up. I am not sure whether it should (It's too long ago to remember that I used MNDO), but I expected it. As a result the calculation does not reach an end and I have to CTNL C it in the terminal. Or how long should I expect to wait for a result on a PowerMac Dual 867?
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