TURBOMOLE Users Forum

Installation and usage of TURBOMOLE => TMOLE Script => Topic started by: Conjugated on August 11, 2009, 03:14:22 PM

Title: Constraining dihedrals during geometry optimization in TMOLE
Post by: Conjugated 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.

Title: Re: Constraining dihedrals during geometry optimization in TMOLE
Post by: uwe 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