Author Topic: My suggestion of improving on Moleculde Builder and Atomic Manipulator  (Read 4178 times)

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Offline zdhlover

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First,could you add the function like translate and rotate in the Moleculde Builder :aline the central region 's principal moments of inertia on any direction and any coordinate as origin which you want? I think this may be easy to realization? ;D

Second, could you add the function like translate the electrode   in the xy direction in the  Atomic Manipulator? may be it is also not hard?
Third,could you add the function that change the electrode' element? may be it is  hard in the Atomic Manipulatorbut easy in the script?

Thanks a lot!

Offline Anders Blom

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Noted!

The functionality to change the electrode element is not really needed, as such. You can (and should!) always prepare the electrode before, in the Bulk Builder, and then bring it into the Atomic Manipulator for cleaving. So, in the AM, the only operations needed are those of relative alignment plus adding surface layers, etc. Same for the central region, you don't really build it in the AM (unless it's very simple), you bring it in as a ready molecule or slab material.

Thanks for the feedback, it's much appreciated to learn what users think of the specific features etc! More, please!

Offline zdhlover

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 ;D Thank's reply .I also found a problem that we can translate  and rotate a molecule,and even we can  apponit the molecule's internal origin and orientation ,but we can't apponit the molecule's orientation align some given direction as the align.py's function in the Graphene Nanoribbon Tutorial .
so  I hope you can add the function that we can appoint the molecule's orientation through two aoms in the molecule. thanks

By the way , I also hope that we can apponit series electrode's voltage when we calculate current  like computing the transmission spectrumm that we appoint the energy
« Last Edit: June 11, 2009, 03:49 by zdhlover »