Author Topic: Constrained optimizations  (Read 5567 times)

gojimeo

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Constrained optimizations
« on: October 29, 2007, 08:44:54 PM »
Hi all,

I wonder if Turbomole is able to perform a constrained optimization of a (internal) coordinate between minimal and maximum values, i.e. to normally optimize a bond coordinate but not allowing it to reach values over 7 armstrongs (or 13.2 au). This would be somewhat similar to those restraints impossed in molecular dynamics simulations by means of very high potentials and/or energy penalizations .

Thank you very much in advance,

Gonzalo Jiménez-Osés
University of Zaragoza-CSIC (Spain)