Installation and usage of TURBOMOLE > TMOLE Script

Constraining dihedrals during geometry optimization in TMOLE

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Conjugated:
Hi,

Is it possible in TMOLE to define constrained dihedrals along with tolerances? I tried to add $constraints keyword in %add_control_commands like this:

--- Code: ---%add_control_commands
$constraints
  11 15 17 20    0.0
ADD END

--- End code ---

but turbomole seemed to ignore it. I know I could input the coordinates as internal coordinates and fix the appropriate dihedral angles, but I don't want them to be fixed, only to keep them within certain ranges.

uwe:
Hi,

$constraints

works only for MD, not for usual geometry optimizations or transition state searches. To my knowledge internal coordinates can only be fixed to a certain value and not to a certain range.

Regards,

Uwe

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