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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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Compare geometries from two files #932

Closed ghutchis closed 8 years ago

ghutchis commented 14 years ago

For quantum chemistry it's often needed to compare geometries from two (or more) computations. Similarity can be formilized as root mean square of differences in each coordinate of each atom in molecule

Reported by: @annulen

ghutchis commented 14 years ago

I had a similar feature request a while ago disregarded. Would be nice to be able to split the window into 2,4,6 small equal windows with an independent molecule open and manipulated in each. Not exactly the same but to the point

Original comment by: jbaltrus

ghutchis commented 14 years ago

I don't think these features are similar - my is about quantitive comparison, not visual. But, since two molecules under comparison are in fact one molecule, it'll be nice to see them in two views of one Avogadro window

Original comment by: @annulen