a student - 16-12-2010 at 13:08
hi guys
is there any free software for saving the molecular structure to cartesian xyz format. I want to draw my molecule with this desired software and save
it in cartesian.(sth like guesview but a free one
)
Polverone - 16-12-2010 at 13:16
If you only need structure construction and cartesian export there are several fine options. Where the free programs are usually less-featured is
integration with computational tools.
Here are a couple of the better ones:
Avogadro is a structure builder with some computational and visualization abilities.
Gabedit is a structure builder that can also set up calculations in many quantum chemistry programs, plus visualize results.
arsphenamine - 16-12-2010 at 17:03
Both Avogadro and Gabedit base their file export code on OpenBabel libraries.
If you are already comfortable with another modeling application, OpenBabel is a reasonable conversion application since it understands ~100 file
formats.