Author Topic: Constraining dihedrals during geometry optimization in TMOLE  (Read 7872 times)

Conjugated

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Constraining dihedrals during geometry optimization in TMOLE
« on: August 11, 2009, 03:14:22 pm »
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: [Select]
%add_control_commands
$constraints
  11 15 17 20    0.0
ADD END

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

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Re: Constraining dihedrals during geometry optimization in TMOLE
« Reply #1 on: September 17, 2009, 02:32:11 pm »
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