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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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Add deuterium to usable atoms #1034

Closed ghutchis closed 8 years ago

ghutchis commented 9 years ago

There are several potential uses for including deuterium atoms in molecules. Sometimes for identification or for tracking hydrogens / reactions or to interrupt symmetry. For most calculation programs, the deuterium would be treated as hydrogen (although one can envision sophisticated programs that could calculate isotope effects).
If this isn't difficult to do, can someone add D (deuterium) as a useable atom? For Molecular Mechanics minimizations in Avogadro, one would need to just treat D's as H's.

Reported by: donkelsey

ghutchis commented 9 years ago

I agree with this. Deuterium would be very useful. So would tritium.

Original comment by: *anonymous