Author Topic: Scan optimization of a dihedral angle  (Read 6998 times)

gsantiso

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Scan optimization of a dihedral angle
« on: December 06, 2011, 04:45:04 pm »
Dear Turbomole people

I would like to perform an optimization of various molecules in which the only variable is a torsion angle. This would generate a series of conformation / energy points which I would like to have for our system.
I read the manual and I could not find a way of doing it. Of course I do not want to generate the geometries of all the different torsion angles. Is it possible to do it with Turbomole?

If so, how should I proceed? Where should I tell the "define" program that a certain torsion angle should be kept fixed and the rest of the molecule should be optimized? How should I tell "define" to vary this angle in X degrees each time for the next optimization job?

Please let me know.
Thanks
Gsantiso