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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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change torsion and save coords in a command line #1026

Closed ghutchis closed 8 years ago

ghutchis commented 10 years ago

Hello! Thanks for a great soft, Avogadro! I need to write a python code to do a rotation of a part of a molecule around a chosen bond. I need a code to change this torsional angle in small increments and save cartesian coordinates for each alteration of the angle. Rotate, save, increment the angle, rotate, save, etc... Can anyone please tell me, how can I use Avogadro in a command line to choose a bond, to rotate around it and to save resulting cartesian coordinates. Any manual, guide?

Reported by: archie78

ghutchis commented 10 years ago

If you want a command-line version I suggest obrotate from Open Babel:

http://openbabel.org/wiki/Obrotate

Hope that helps, -Geoff

Original comment by: *anonymous