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Author Topic: constraint a dihedral angle  (Read 2722 times)

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Offline Amir Vahid

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constraint a dihedral angle
« 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
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Offline Jess Wellendorff

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Re: constraint a dihedral angle
« Reply #1 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
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