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Coordinate Updates

The next submenu deals with the way relax updates the old coordinates. You may choose a maximum change for the coordinates or you can allow coordinate updates by means of extrapolation:

------------------------------------------------------------------------
 coordinate update options for RELAX
------------------------------------------------------------------------
 dqmax <real> : coordinates are allowed to change by at most
                <real> (DEFAULT : 0.3000    ) a.u.
 polish       : perform an interpolation or extrapolation of
                coordinates (DEFAULT :y)
 -polish      : disable inter/extrapolation
------------------------------------------------------------------------
 <RETURN> OR * OR q(uit) WILL TERMINATE THIS MENU


These options result in better convergence of your optimization in most cases.



TURBOMOLE M