The application.
I just found http://jmol.sourceforge.net/jslibrary/ but this only talks
about the applet (as far as I've read and understood it) . So is it
possible with the application as well?
Thanks,
Sebastian
Bob Hanson schrieb:
> are you using the applet or the application?
>
> Sebastian Schwieger wrote:
>
>> 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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>>
>
>
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