Hi Bob,
I'm using Gaussian03 output.
Is there a example or tutorial on how to to implement the use of
functions in Jmol.js?
Thanks,
Sebastian Schwieger
Bob Hanson schrieb:
> Some preliminary work related to this was done. For Mopac and Spartan
> files, vibration information is available via Jmol.js using the
> jmolGetPropertyAsArray() function:
>
> VibrationData = jmolGetPropertyAsArray("auxiliaryInfo").vibration
>
> Then VibrationData[0] is the data for the first vibrational mode,
> VibrationData[1] is the data for the second vibrational mode, etc.
> Within each of those, [0] is for the first atom, [1] is for the second
> atom, etc.
> Within each of those, [0] is for x, [1] is for y, and [2] is for z
>
> So the vibration vector for the 3rd vibrational mode, atomno=2 is
>
> VibrationData[2][1][0],VibrationData[2][1][1],VibrationData[2][1][2]
>
> Then you can do with that whatever you want. Similarly,
>
> FrequencyData = jmolGetPropertyAsArray("auxiliaryInfo").VibFreqs
>
> This could be expanded to the other model types easily enough if desired.
>
> What file type are you using?
>
> Bob
>
> Sebastian Schwieger wrote:
>
>> Dear jmol users and developers,
>>
>> can I write xyz coordinates of a molecule corresponding to a
>> displacement along a vibrational mode?
>> I can animate the vibration, but did not figure out how to export the
>> animated structure. Actually, I don't need the animation, but the two
>> structures corresponding to the largest amplitude.
>>
>> Any help is appreciated.
>>
>> Sebastian Schwieger
>>
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>
>
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