QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Amir Vahid on May 18, 2015, 05:24

Title: constraint a dihedral angle
Post by: Amir Vahid on May 18, 2015, 05:24

Dear QuantumWise users,
Is there anyway that I constraint a dihedral angle while minimizing the geometry? I don't want to fix atoms, rather I would like to fix the dihedral angle so that the molecules can mover in their plane which doesn't change the dihedral angle.

Any advice is very much appreciated.
Thanks,

Amir

Title: Re: constraint a dihedral angle
Post by: Jess Wellendorff on May 18, 2015, 15:25

Dear Amir,

unfortunately we do not currently support such constraints during geometry optimization. Fixed atoms and rigid regions are the only options.

Best,
Jess