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ghutchis / avogadro

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
http://avogadro.cc/
GNU General Public License v2.0
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nanoparticle builder #877

Closed ghutchis closed 8 years ago

ghutchis commented 15 years ago

As long as there is a good start on a crystal builder, why don't you implement some nice nanoparticle builder, e.g. cutting a selected shape (sphere, triangle) from the bulk crystal and capping it with selected atoms (e.g. H, Si, O) for charge neutrality? This is a tricky one...

Reported by: jbaltrus

ghutchis commented 15 years ago

Actually, the biggest difficulty will be in generating a library of crystal structures. Users are likely to say " create a gold nanoparticle sphere, X nm in diameter..." So we'll need a library of crystal structures for all metals, typical oxides, and other typical nanoparticle materials (CdS, CdSe, PbS, PbSe... etc)

If you can help gather the crystal files, generating the nanoparticles should be fairly easy.

Original comment by: @ghutchis

ghutchis commented 15 years ago

I disagree. We do have cif file support, from that... Well, that's pretty much it, there is all crystalographical info needed

Original comment by: jbaltrus

ghutchis commented 12 years ago

This is part of v1.1, although there is no "capping".

Original comment by: @ghutchis