TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: gojimeo on October 29, 2007, 08:44:54 PM

Title: Constrained optimizations
Post by: gojimeo 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)