TURBOMOLE Users Forum
Forum General => TURBOMOLE Forum General => Topic started by: gsantiso on December 06, 2011, 04:45:04 PM
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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