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.
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?
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