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  • Current version

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    I can get the calculation to run in Ghemical 2.98, but not with pm3.


    Note: in Ubuntu turn off Visual Effects or the molecule window will not display correctly
    always start with new – I get inconsistent results when 
            I change the current molecule and try to re-calculate

    Click the periodic table button and select an element
    Make sure the Draw (Pencil) Icon is selected, then click in the molecule window to add an atom
    Click the Setup (MM) button (or right click in the molecule window)   select Compute, Setup 
    Select the “all QM” tab
    set charge
    select Engine Class – you need to use one of the MPQC methods 
    (the others will give the energy as zero)
    click OK

    Right click in window – select: Compute – Energy

    The energy will be displayed in the text panel below the molecule window

    I don’t know how to interpret the resulting numbers.  I tried methane and the result did not match the “textbook” number.  I don’t know how good the results will be for metal ions.

    Steve Wathen

  • Version 0

    Current

    I can get the calculation to run in Ghemical 2.98, but not with pm3.


    Note: in Ubuntu turn off Visual Effects or the molecule window will not display correctly
    always start with new – I get inconsistent results when 
            I change the current molecule and try to re-calculate

    Click the periodic table button and select an element
    Make sure the Draw (Pencil) Icon is selected, the click in the molecule window to add an atom
    Click the Setup (MM) button (or right click in the molecule window)   select Compute, Setup 
    Select the “all QM” tab
    set charge
    select Engine Class – you need to use one of the MPQC methods 
    (the others will give the energy as zero)
    click OK

    Right click in window – select: Compute – Energy

    The energy will be displayed in the text panel below the molecule window

    I don’t know how to interpret the resulting numbers.  I tried methane and the result did not match the “textbook” number.  I don’t know how good the results will be for metal ions.

    Steve Wathen

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